Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T25005 | Target Info | |||
| Target Name | Tyrosine-protein kinase BTK (ATK) | ||||
| Synonyms | Bruton's tyrosine kinase; Bruton tyrosine kinase; BPK; B-cell progenitor kinase; B cell progenitor kinase; Agammaglobulinemia tyrosine kinase; Agammaglobulinaemia tyrosine kinase; AGMX1 | ||||
| Target Type | Successful Target | ||||
| Gene Name | BTK | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Dasatinib | Ligand Info | |||||
| Structure Description | Structures of human Bruton's tyrosine kinase in active and inactive conformations suggests a mechanism of activation for TEC family kinases. | PDB:3K54 | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | Yes | [1] |
| PDB Sequence |
YGSWEIDPKD
401 LTFLKELGTG411 QFGVVKYGKW421 RGQYDVAIKM431 IKEFIEEAKV448 MMNLSHEKLV 458 QLYGVCTKQR468 PIFIITEYMA478 NGCLLNYLRE488 MRHRFQTQQL498 LEMCKDVCEA 508 MEYLESKQFL518 HRDLAARNCL528 VNDQGVVKVS538 DFGFPVRWSP565 PEVLMYSKFS 575 SKSDIWAFGV585 LMWEIYSLGK595 MPYERFTNSE605 TAEHIAQGLR615 LYRPHLASEK 625 VYTIMYSCWH635 EKADERPTFK645 ILLSNILDVM655 DEE
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LEU408
3.772
GLY409
4.796
PHE413
4.135
VAL416
4.088
ALA428
3.367
ILE429
4.025
LYS430
3.495
GLU445
3.320
MET449
3.940
VAL458
3.717
ILE472
3.599
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Ibrutinib | Ligand Info | |||||
| Structure Description | BTK1 SOAKED WITH IBRUTINIB-Rev | PDB:5P9I | ||||
| Method | X-ray diffraction | Resolution | 1.11 Å | Mutation | No | [2] |
| PDB Sequence |
GLGYGSWEID
398 PKDLTFLKEL408 GTGQFGVVKY418 GKWRGQYDVA428 IKMIKEGSMS438 EDEFIEEAKV 448 MMNLSHEKLV458 QLYGVCTKQR468 PIFIITEYMA478 NGCLLNYLRE488 MRHRFQTQQL 498 LEMCKDVCEA508 MEYLESKQFL518 HRDLAARNCL528 VNDQGVVKVS538 DFGLSRYVLD 548 DEYTSSVGSK558 FPVRWSPPEV568 LMYSKFSSKS578 DIWAFGVLMW588 EIYSLGKMPY 598 ERFTNSETAE608 HIAQGLRLYR618 PHLASEKVYT628 IMYSCWHEKA638 DERPTFKILL 648 SNILDVMDEE658 S
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LEU408
3.579
GLY409
4.000
THR410
3.926
GLY411
3.851
VAL416
3.729
ALA428
3.263
LYS430
3.249
MET449
3.466
VAL458
4.075
ILE472
3.959
THR474
3.342
GLU475
2.858
|
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| Ligand Name: GDC-0853 | Ligand Info | |||||
| Structure Description | Bruton's tyrosine kinase (BTK) with GDC-0853 | PDB:5VFI | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [3] |
| PDB Sequence |
GLGYGSWEID
398 PKDLTFLKEL408 GTGQFGVVKY418 GKWRGQYDVA428 IKMIKEGSMS438 EDEFIEEAKV 448 MMNLSHEKLV458 QLYGVCTKQR468 PIFIITEYMA478 NGCLLNYLRE488 MRHRFQTQQL 498 LEMCKDVCEA508 MEYLESKQFL518 HRDLAARNCL528 VNDQGVVKVS538 DFGLSRYVLD 548 DEYTSSVGSK558 FPVRWSPPEV568 LMYSKFSSKS578 DIWAFGVLMW588 EIYSLGKMPY 598 ERFTNSETAE608 HIAQGLRLYR618 PHLASEKVYT628 IMYSCWHEKA638 DERPTFKILL 648 SNILDVMDEE658 S
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9AJ or .9AJ2 or .9AJ3 or :39AJ;style chemicals stick;color identity;select .A:406 or .A:407 or .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:521 or .A:525 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS406
4.509
GLU407
4.415
LEU408
3.615
GLY409
3.900
THR410
3.615
GLY411
3.509
GLN412
3.779
PHE413
3.714
VAL416
3.483
ALA428
3.378
LYS430
2.756
VAL458
4.635
THR474
3.350
GLU475
3.456
TYR476
3.582
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| Ligand Name: ARQ 531 | Ligand Info | |||||
| Structure Description | Crystal structure of ARQ 531 in complex with the kinase domain of BTK | PDB:6E4F | ||||
| Method | X-ray diffraction | Resolution | 1.15 Å | Mutation | No | [4] |
| PDB Sequence |
GLGYGSWEID
398 PKDLTFLKEL408 GTGQFGVVKY418 GKWRGQYDVA428 IKMIKEGSMS438 EDEFIEEAKV 448 MMNLSHEKLV458 QLYGVCTKQR468 PIFIITEYMA478 NGCLLNYLRE488 MRHRFQTQQL 498 LEMCKDVCEA508 MEYLESKQFL518 HRDLAARNCL528 VNDQGVVKVS538 DFGLSRYVLD 548 DEYTSSVGSK558 FPVRWSPPEV568 LMYSKFSSKS578 DIWAFGVLMW588 EIYSLGKMPY 598 ERFTNSETAE608 HIAQGLRLYR618 PHLASEKVYT628 IMYSCWHEKA638 DERPTFKILL 648 SNILDVMDEE658
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HRA or .HRA2 or .HRA3 or :3HRA;style chemicals stick;color identity;select .A:408 or .A:409 or .A:416 or .A:428 or .A:429 or .A:430 or .A:442 or .A:449 or .A:458 or .A:472 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:480 or .A:481 or .A:484 or .A:528 or .A:538 or .A:539 or .A:540 or .A:542; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU408
3.578
GLY409
3.913
VAL416
3.770
ALA428
3.208
ILE429
3.964
LYS430
3.594
PHE442
4.304
MET449
3.159
VAL458
4.721
ILE472
3.608
THR474
3.083
GLU475
2.892
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| Ligand Name: PRN1008 | Ligand Info | |||||
| Structure Description | Crystal structure of the noncovalently bonded complex of rilzabrutinib with BTK | PDB:7L5O | ||||
| Method | X-ray diffraction | Resolution | 1.21 Å | Mutation | No | [5] |
| PDB Sequence |
GLGYGSWEID
398 PKDLTFLKEL408 GTGVVKYGKW421 RGQYDVAIKM431 IKEGSMSEDE441 FIEEAKVMMN 451 LSHEKLVQLY461 GVCTKQRPIF471 IITEYMANGC481 LLNYLREMRH491 RFQTQQLLEM 501 CKDVCEAMEY511 LESKQFLHRD521 LAARNCLVND531 QGVVKVSDFG541 LSRYVLDDEY 551 TSSVGSKFPV561 RWSPPEVLMY571 SKFSSKSDIW581 AFGVLMWEIY591 SLGKMPYERF 601 TNSETAEHIA611 QGLRLYRPHL621 ASEKVYTIMY631 SCWHEKADER641 PTFKILLSNI 651 LDVMDEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .R1L or .R1L2 or .R1L3 or :3R1L;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:416 or .A:428 or .A:429 or .A:430 or .A:449 or .A:458 or .A:472 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:480 or .A:481 or .A:484 or .A:528 or .A:538 or .A:539 or .A:540 or .A:542; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU408
3.455
GLY409
3.948
THR410
4.110
VAL416
3.327
ALA428
3.169
ILE429
4.357
LYS430
3.756
MET449
3.540
VAL458
4.148
ILE472
4.041
THR474
3.175
GLU475
2.924
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: M2951 | Ligand Info | |||||
| Structure Description | Structure of human Bruton's Tyrosine Kinase in complex with Evobrutinib | PDB:6OMU | ||||
| Method | X-ray diffraction | Resolution | 1.41 Å | Mutation | No | [6] |
| PDB Sequence |
GLGYGSWEID
398 PKDLTFLKEL408 GTGQFGVVKY418 GKWRGQYDVA428 IKMIKEGSMS438 EDEFIEEAKV 448 MMNLSHEKLV458 QLYGVCTKQR468 PIFIITEYMA478 NGCLLNYLRE488 MRHRFQTQQL 498 LEMCKDVCEA508 MEYLESKQFL518 HRDLAARNCL528 VNDQGVVKVS538 DFGLSRYVLD 548 DEYTSSVGSK558 FPVRWSPPEV568 LMYSKFSSKS578 DIWAFGVLMW588 EIYSLGKMPY 598 ERFTNSETAE608 HIAQGLRLYR618 PHLASEKVYT628 IMYSCWHEKA638 DERPTFKILL 648 SNILDVMDEE658 S
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MZJ or .MZJ2 or .MZJ3 or :3MZJ;style chemicals stick;color identity;select .A:408 or .A:416 or .A:428 or .A:430 or .A:449 or .A:458 or .A:472 or .A:474 or .A:475 or .A:476 or .A:477 or .A:481 or .A:483 or .A:484 or .A:525 or .A:528 or .A:538 or .A:539 or .A:540 or .A:542; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU408
3.665
VAL416
3.644
ALA428
3.388
LYS430
3.087
MET449
3.611
VAL458
4.250
ILE472
4.134
THR474
2.904
GLU475
2.765
TYR476
4.162
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| Ligand Name: BMS-986142 | Ligand Info | |||||
| Structure Description | Crystal structure of Bruton agammabulinemia tyrosine kinase complexed with BMS-986142 aka (2s)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-2-methylphenyl]-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1h-carbazole-8-carboxamide | PDB:5T18 | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [7] |
| PDB Sequence |
HMEIDPKDLT
403 FLKELGTGQF413 GVVKYGKWRG423 QYDVAIKMIK433 EGSMSEDEFI443 EEAKVMMNLS 453 HEKLVQLYGV463 CTKQRPIFII473 TEYMANGCLL483 NYLREFQTQQ497 LLEMCKDVCE 507 AMEYLESKQF517 LHRDLAARNC527 LVNDQGVVKV537 SDFGLSRYVL547 DDEYTSSVGS 557 KFPVRWSPPE567 VLMYSKFSSK577 SDIWAFGVLM587 WEIYSLGKMP597 YERFTNSETA 607 EHIAQGLRLY617 RPHLASEKVY627 TIMYSCWHEK637 ADERPTFKIL647 LSNILDVMDE 657 E
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .73T or .73T2 or .73T3 or :373T;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:483 or .A:484 or .A:487 or .A:525 or .A:526 or .A:528 or .A:538; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU408
2.191
GLY409
2.580
THR410
2.712
GLY411
2.747
GLN412
3.380
VAL416
2.199
ALA428
2.715
LYS430
2.481
VAL458
3.321
THR474
2.406
GLU475
1.937
TYR476
2.596
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| Ligand Name: Tamatinib | Ligand Info | |||||
| Structure Description | Crystal structure of BTK kinase domain complexed with R406 | PDB:3PIY | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [8] |
| PDB Sequence |
GYGSWEIDPK
400 DLTFLKELGT410 GQFGVVKYGK420 WRGQYDVAIK430 MIEDEFIEEA446 KVMMNLSHEK 456 LVQLYGVCTK466 QRPIFIITEY476 MANGCLLNYL486 REMRHRFQTQ496 QLLEMCKDVC 506 EAMEYLESKQ516 FLHRDLAARN526 CLVNDQGVVK536 VSDFGLSRYV546 LDDEYTSSVG 556 SKFPVRWSPP566 EVLMYSKFSS576 KSDIWAFGVL586 MWEIYSLGKM596 PYERFTNSET 606 AEHIAQGLRL616 YRPHLASEKV626 YTIMYSCWHE636 KADERPTFKI646 LLSNILDVMD 656 EE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .585 or .5852 or .5853 or :3585;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:416 or .A:428 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:480 or .A:481 or .A:528 or .A:542 or .A:543 or .A:546 or .A:547; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Cysteinesulfonic Acid | Ligand Info | |||||
| Structure Description | BTK complex with compound 13 | PDB:6BLN | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [9] |
| PDB Sequence |
WEIDPKDLTF
404 LKELGTGQFG414 VVKYGKWRGQ424 YDVAIKMIKE434 GSMSEDEFIE444 EAKVMMNLSH 454 EKLVQLYGVC464 TKQRPIFIIT474 EYMANGLLNY485 LREMRHRFQT495 QQLLEMCKDV 505 CEAMEYLESK515 QFLHRDLAAR525 NCLVNDQGVV535 KVSDFGLSRY545 VLDDEYTSSV 555 GSKFPVRWSP565 PEVLMYSKFS575 SKSDIWAFGV585 LMWEIYSLGK595 MPYERFTNSE 605 TAEHIAQGLR615 LYRPHLASEK625 VYTIMYSCWH635 EKADERPTFK645 ILLSNILDVM 655 DEN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OCS or .OCS2 or .OCS3 or :3OCS;style chemicals stick;color identity;select .A:479 or .A:480 or .A:482 or .A:483 or .A:484 or .A:485 or .A:486 or .A:524 or .A:525 or .A:526 or .A:527 or .A:528 or .A:529; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Lck inhibitor | Ligand Info | |||||
| Structure Description | The 1.6 A crystal structure of human bruton's tyrosine kinase bound to a pyrrolopyrimidine-containing compound | PDB:3GEN | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [1] |
| PDB Sequence |
YGSWEIDPKD
401 LTFLKELGFG414 VVKYGKWRGQ424 YDVAIKMIKE434 GSMSEDEFIE444 EAKVMMNLSH 454 EKLVQLYGVC464 TKQRPIFIIT474 EYMANGCLLN484 YLREMRHRFQ494 TQQLLEMCKD 504 VCEAMEYLES514 KQFLHRDLAA524 RNCLVNDQGV534 VKVSDFGLSR544 YVLDDEYTSS 554 VGSKFPVRWS564 PPEVLMYSKF574 SSKSDIWAFG584 VLMWEIYSLG594 KMPYERFTNS 604 ETAEHIAQGL614 RLYRPHLASE624 KVYTIMYSCW634 HEKADERPTF644 KILLSNILDV 654 MDEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .B43 or .B432 or .B433 or :3B43;style chemicals stick;color identity;select .A:408 or .A:409 or .A:416 or .A:428 or .A:430 or .A:449 or .A:458 or .A:460 or .A:472 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:480 or .A:481 or .A:528 or .A:538 or .A:539 or .A:540 or .A:542; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU408
3.542
GLY409
4.133
VAL416
3.786
ALA428
3.148
LYS430
3.450
MET449
3.488
VAL458
4.015
LEU460
4.914
ILE472
3.728
THR474
3.185
GLU475
2.895
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| Ligand Name: GDC-0834 | Ligand Info | |||||
| Structure Description | BTK IN COMPLEX WITH GDC-0834 | PDB:5P9F | ||||
| Method | X-ray diffraction | Resolution | 1.71 Å | Mutation | No | [2] |
| PDB Sequence |
SWEIDPKDLT
403 FLKELGTGQF413 GVVKYGKWRG423 QYDVAIKMIK433 EGSMSEDEFI443 EEAKVMMNLS 453 HEKLVQLYGV463 CTKQRPIFII473 TEYMANGCLL483 NYLREMRHRF493 QTQQLLEMCK 503 DVCEAMEYLE513 SKQFLHRDLA523 ARNCLVNDQG533 VVKVSDFGLS543 RYVLDDEYTS 553 SVGSKFPVRW563 SPPEVLMYSK573 FSSKSDIWAF583 GVLMWEIYSL593 GKMPYERFTN 603 SETAEHIAQG613 LRLYRPHLAS623 EKVYTIMYSC633 WHEKADERPT643 FKILLSNILD 653 VMDEES
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2VL or .2VL2 or .2VL3 or :32VL;style chemicals stick;color identity;select .A:406 or .A:407 or .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:484 or .A:521 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LYS406
4.103
GLU407
3.682
LEU408
3.428
GLY409
3.995
THR410
3.747
GLY411
3.729
GLN412
3.818
PHE413
3.431
VAL416
3.578
ALA428
3.274
LYS430
2.752
VAL458
4.533
THR474
3.233
GLU475
3.369
TYR476
3.602
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: RN486 | Ligand Info | |||||
| Structure Description | Structure of BTK with RN486 | PDB:5P9G | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [2] |
| PDB Sequence |
SWEIDPKDLT
403 FLKELGTGQF413 GVVKYGKWRG423 QYDVAIKMIK433 EGSMSEDEFI443 EEAKVMMNLS 453 HEKLVQLYGV463 CTKQRPIFII473 TEYMANGCLL483 NYLREMRHRF493 QTQQLLEMCK 503 DVCEAMEYLE513 SKQFLHRDLA523 ARNCLVNDQG533 VVKVSDFGLS543 RYVLDDEYTS 553 SVGSKFPVRW563 SPPEVLMYSK573 FSSKSDIWAF583 GVLMWEIYSL593 GKMPYERFTN 603 SETAEHIAQG613 LRLYRPHLAS623 EKVYTIMYSC633 WHEKADERPT643 FKILLSNILD 653 VMDEE
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7G6 or .7G62 or .7G63 or :37G6;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:521 or .A:525 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU408
3.705
GLY409
3.871
THR410
3.806
GLY411
3.737
GLN412
3.916
PHE413
3.265
VAL416
3.492
ALA428
3.409
LYS430
2.769
VAL458
4.559
THR474
3.393
GLU475
3.175
TYR476
3.652
MET477
2.814
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|||||
| Ligand Name: CGI-1316 | Ligand Info | |||||
| Structure Description | Crystal structure of bruton's tyrosine kinase in complex with inhibitor CGI1746 | PDB:3OCS | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [10] |
| PDB Sequence |
WEIDPKDLTF
404 LKELGTGQFG414 VVKYGKWRGQ424 YDVAIKMIKE434 GSMSEDEFIE444 EAKVMMNLSH 454 EKLVQLYGVC464 TKQRPIFIIT474 EYMANGCLLN484 YLREMRHRFQ494 TQQLLEMCKD 504 VCEAMEYLES514 KQFLHRDLAA524 RNCLVNDQGV534 VKVSDFGLSR544 YVLDDEYTSS 554 VGSKFPVRWS564 PPEVLMYSKF574 SSKSDIWAFG584 VLMWEIYSLG594 KMPYERFTNS 604 ETAEHIAQGL614 RLYRPHLASE624 KVYTIMYSCW634 HEKADERPTF644 KILLSNILDV 654 MDEN
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .746 or .7462 or .7463 or :3746;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:521 or .A:526 or .A:528 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU408
3.774
GLY409
4.037
THR410
3.785
GLY411
3.767
GLN412
3.880
PHE413
3.651
VAL416
3.414
ALA428
3.342
LYS430
2.808
VAL458
4.160
THR474
3.275
GLU475
3.122
TYR476
3.463
|
|||||
| Ligand Name: 1-methyl-1H-indole-2,3-dione | Ligand Info | |||||
| Structure Description | Crystal Structure of 1-methylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C | PDB:6TSE | ||||
| Method | X-ray diffraction | Resolution | 1.41 Å | Mutation | Yes | [11] |
| PDB Sequence |
AAVILESIFL
11 KRSQQKKKTS21 PLNFKKCLFL31 LTVHKLSYYE41 YDFERGRRGS51 KKGSIDVEKI 61 TCVETVVPEK71 NPPPERQIPR81 RGEMEQISII95 ERFPYPFQVV105 YDEGPLYVFS 115 PTEELRKRWI125 HQLKNVIRYN135 SDLVQKYHPC145 FWIDGQYLCC155 SQTAKNAMGC 165 QILE
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .72V or .72V2 or .72V3 or :372V;style chemicals stick;color identity;select .A:12 or .A:13 or .A:14 or .A:15 or .A:24 or .A:25 or .A:26 or .A:30 or .A:37 or .A:38 or .A:39 or .A:41 or .A:53 or .A:54 or .A:55 or .A:56 or .A:106 or .A:111; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: Inositol 1,3,4,5-Tetrakisphosphate | Ligand Info | |||||
| Structure Description | PH DOMAIN AND BTK MOTIF FROM BRUTON'S TYROSINE KINASE MUTANT E41K IN COMPLEX WITH INS(1,3,4,5)P4 | PDB:1BWN | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [12] |
| PDB Sequence |
AAVILESIFL
11 KRSQQKKKTS21 PLNFKKRLFL31 LTVHKLSYYK41 YDFERGRRGS51 KKGSIDVEKI 61 TCVETVVPEK71 NPPPERQIPR81 RGSEMEQISI94 IERFPYPFQV104 VYDEGPLYVF 114 SPTEELRKRW124 IHQLKNVIRY134 NSDLVQKYHP144 CFWIDGQYLC154 CSQTAKNAMG 164 CQILEN
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4IP or .4IP2 or .4IP3 or :34IP;style chemicals stick;color identity;select .A:12 or .A:13 or .A:14 or .A:15 or .A:16 or .A:17 or .A:18 or .A:21 or .A:22 or .A:24 or .A:26 or .A:28 or .A:39 or .A:41 or .A:51 or .A:53; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-{[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl}benzamide | Ligand Info | |||||
| Structure Description | Bruton's tyrosine kinase in complex with compound 5 | PDB:6VXQ | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [13] |
| PDB Sequence |
YGSWEIDPKD
401 LTFLKELGTG411 QFGVVKYGKW421 RGQYDVAIKM431 IKEGSMSEDE441 FIEEAKVMMN 451 LSHEKLVQLY461 GVCTKQRPIF471 IITEYMANGC481 LLNYLREMRH491 RFQTQQLLEM 501 CKDVCEAMEY511 LESKQFLHRD521 LAARNCLVND531 QGVVKVSDFG541 LSRYVLSKFP 560 VRWSPPEVLM570 YSKFSSKSDI580 WAFGVLMWEI590 YSLGKMPYER600 FTNSETAEHI 610 AQGLRLYRPH620 LASEKVYTIM630 YSCWHEKADE640 RPTFKILLSN650 ILDVMDEE |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RQS or .RQS2 or .RQS3 or :3RQS;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:480 or .A:481 or .A:526 or .A:528 or .A:539 or .A:542 or .A:543 or .A:546; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.817
GLY409
4.779
THR410
4.158
GLY411
3.649
GLN412
4.273
PHE413
4.623
VAL416
3.520
ALA428
3.393
LYS430
3.202
THR474
4.321
GLU475
3.459
|
|||||
| Ligand Name: 1-Azetidinecarboxamide, 3-(1-methylethoxy)-N-[[2-methyl-4-[2-[(1-methyl-1H-pyrazol-4-yl)amino]-4-pyrimidinyl]phenyl]methyl]- | Ligand Info | |||||
| Structure Description | Bruton's tyrosine kinase in complex with compound 1 | PDB:6W07 | ||||
| Method | X-ray diffraction | Resolution | 1.51 Å | Mutation | No | [13] |
| PDB Sequence |
GSWEIDPKDL
402 TFLKELGTGQ412 FGVVKYGKWR422 GQYDVAIKMI432 KEGSMSEDEF442 IEEAKVMMNL 452 SHEKLVQLYG462 VCTKPIFIIT474 EYMANGCLLN484 YLREMRHRFQ494 TQQLLEMCKD 504 VCEAMEYLES514 KQFLHRDLAA524 RNCLVNDQGV534 VKVSDFGLSR544 YVLDDEYTSS 554 VGSKFPVRWS564 PPEVLMYSKF574 SSKSDIWAFG584 VLMWEIYSLG594 KMPYERFTNS 604 ETAEHIAQGL614 RLYRPHLASE624 KVYTIMYSCW634 HEKADERPTF644 KILLSNILDV 654 MDEE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S9A or .S9A2 or .S9A3 or :3S9A;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:521 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.197
GLY409
3.587
THR410
3.774
GLY411
3.548
GLN412
4.258
PHE413
3.823
VAL416
3.625
ALA428
3.435
LYS430
3.120
THR474
4.299
GLU475
3.331
TYR476
3.522
MET477
2.669
|
|||||
| Ligand Name: 4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide | Ligand Info | |||||
| Structure Description | Bruton's tyrosine kinase in complex with compound 6 | PDB:6W06 | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [13] |
| PDB Sequence |
GSWEIDPKDL
402 TFLKELGTGQ412 FGVVKYGKWR422 GQYDVAIKMI432 KEGSMSEDEF442 IEEAKVMMNL 452 SHEKLVQLYG462 VCTKQRPIFI472 ITEYMANGCL482 LNYLREMRHR492 FQTQQLLEMC 502 KDVCEAMEYL512 ESKQFLHRDL522 AARNCLVNDQ532 GVVKVSDFGL542 SRYVLDDEYT 552 SSVGSKFPVR562 WSPPEVLMYS572 KFSSKSDIWA582 FGVLMWEIYS592 LGKMPYERFT 602 NSETAEHIAQ612 GLRLYRPHLA622 SEKVYTIMYS632 CWHEKADERP642 TFKILLSNIL 652 DVMDEES
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S5M or .S5M2 or .S5M3 or :3S5M;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:480 or .A:481 or .A:521 or .A:526 or .A:528 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.797
GLY409
4.389
THR410
4.037
GLY411
3.675
GLN412
3.904
PHE413
3.495
VAL416
3.581
ALA428
3.428
LYS430
2.993
THR474
4.363
GLU475
3.536
TYR476
3.640
|
|||||
| Ligand Name: N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide | Ligand Info | |||||
| Structure Description | BTK complex with compound 13 | PDB:6BLN | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [9] |
| PDB Sequence |
WEIDPKDLTF
404 LKELGTGQFG414 VVKYGKWRGQ424 YDVAIKMIKE434 GSMSEDEFIE444 EAKVMMNLSH 454 EKLVQLYGVC464 TKQRPIFIIT474 EYMANGLLNY485 LREMRHRFQT495 QQLLEMCKDV 505 CEAMEYLESK515 QFLHRDLAAR525 NCLVNDQGVV535 KVSDFGLSRY545 VLDDEYTSSV 555 GSKFPVRWSP565 PEVLMYSKFS575 SKSDIWAFGV585 LMWEIYSLGK595 MPYERFTNSE 605 TAEHIAQGLR615 LYRPHLASEK625 VYTIMYSCWH635 EKADERPTFK645 ILLSNILDVM 655 DEN
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DY4 or .DY42 or .DY43 or :3DY4;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:519 or .A:521 or .A:525 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
2.421
GLY409
3.368
THR410
3.389
GLY411
2.424
GLN412
2.289
PHE413
2.535
VAL416
2.938
ALA428
3.016
LYS430
2.447
THR474
4.327
GLU475
3.918
TYR476
2.682
MET477
2.038
ALA478
2.766
|
|||||
| Ligand Name: N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide | Ligand Info | |||||
| Structure Description | BTK complex with compound 12 | PDB:6BKW | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [9] |
| PDB Sequence |
GSWEIDPKDL
402 TFLKELGTGQ412 FGVVKYGKWR422 GQYDVAIKMI432 KEGSMSEDEF442 IEEAKVMMNL 452 SHEKLVQLYG462 VCTKQRPIFI472 ITEYMANGLL483 NYLREMRHRF493 QTQQLLEMCK 503 DVCEAMEYLE513 SKQFLHRDLA523 ARNCLVNDQG533 VVKVSDFGLS543 RYVLDDEYTS 553 SVGSKFPVRW563 SPPEVLMYSK573 FSSKSDIWAF583 GVLMWEIYSL593 GKMPYERFTN 603 SETAEHIAQG613 LRLYRPHLAS623 EKVYTIMYSC633 WHEKADERPT643 FKILLSNILD 653 VMDEN
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DXM or .DXM2 or .DXM3 or :3DXM;style chemicals stick;color identity;select .A:407 or .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:414 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:519 or .A:521 or .A:525 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU407
4.858
LEU408
2.433
GLY409
3.257
THR410
3.297
GLY411
2.382
GLN412
2.360
PHE413
2.629
GLY414
4.894
VAL416
2.955
ALA428
2.291
LYS430
2.269
VAL458
2.660
THR474
2.677
GLU475
2.393
TYR476
2.787
|
|||||
| Ligand Name: Triphenylphosphine | Ligand Info | |||||
| Structure Description | BTK complex with compound 12 | PDB:6BKW | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [9] |
| PDB Sequence |
GSWEIDPKDL
402 TFLKELGTGQ412 FGVVKYGKWR422 GQYDVAIKMI432 KEGSMSEDEF442 IEEAKVMMNL 452 SHEKLVQLYG462 VCTKQRPIFI472 ITEYMANGLL483 NYLREMRHRF493 QTQQLLEMCK 503 DVCEAMEYLE513 SKQFLHRDLA523 ARNCLVNDQG533 VVKVSDFGLS543 RYVLDDEYTS 553 SVGSKFPVRW563 SPPEVLMYSK573 FSSKSDIWAF583 GVLMWEIYSL593 GKMPYERFTN 603 SETAEHIAQG613 LRLYRPHLAS623 EKVYTIMYSC633 WHEKADERPT643 FKILLSNILD 653 VMDEN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FPZ or .FPZ2 or .FPZ3 or :3FPZ;style chemicals stick;color identity;select .A:395 or .A:397 or .A:421 or .A:425 or .A:426 or .A:427 or .A:461 or .A:475 or .A:476; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (1s,2s)-N-(2'-(6-(tert-butyl)-8-fluoro-1-oxophthalazin-2(1H)-yl)-3'-(hydroxymethyl)-1-methyl-6-oxo-1 | Ligand Info | |||||
| Structure Description | BTK Fluorocyclopropyl amide inhibitor, Compound 25 | PDB:6XE4 | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [14] |
| PDB Sequence |
WEIDPKDLTF
404 LKELGTGQFG414 VVKYGKWRGQ424 YDVAIKMIKE434 GSMSEDEFIE444 EAKVMMNLSH 454 EKLVQLYGVC464 TKQRPIFIIT474 EYMANGCLLN484 YLREMRHRFQ494 TQQLLEMCKD 504 VCEAMEYLES514 KQFLHRDLAA524 RNCLVNDQGV534 VKVSDFGLSR544 YVLDDEYTSS 554 VGSKFPVRWS564 PPEVLMYSKF574 SSKSDIWAFG584 VLMWEIYSLG594 KMPYERFTNS 604 ETAEHIAQGL614 RLYRPHLASE624 KVYTIMYSCW634 HEKADERPTF644 KILLSNILDV 654 MDEN
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .V1G or .V1G2 or .V1G3 or :3V1G;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:519 or .A:521 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
2.769
GLY409
4.109
THR410
3.830
GLY411
2.966
GLN412
3.219
PHE413
2.523
VAL416
2.945
ALA428
3.089
LYS430
2.029
VAL458
3.471
THR474
3.154
GLU475
3.073
TYR476
2.999
MET477
1.959
|
|||||
| Ligand Name: N-[2-(hydroxymethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide | Ligand Info | |||||
| Structure Description | BTK complex with compound 11 | PDB:6BKH | ||||
| Method | X-ray diffraction | Resolution | 1.79 Å | Mutation | No | [9] |
| PDB Sequence |
EIDPKDLTFL
405 KELGTGQFGV415 VKYGKWRGQY425 DVAIKMIKEG435 SMSEDEFIEE445 AKVMMNLSHE 455 KLVQLYGVCT465 KQRPIFIITE475 YMANGLLNYL486 REMRHRFQTQ496 QLLEMCKDVC 506 EAMEYLESKQ516 FLHRDLAARN526 CLVNDQGVVK536 VSDFGLSRYV546 LDDEYTSSVG 556 SKFPVRWSPP566 EVLMYSKFSS576 KSDIWAFGVL586 MWEIYSLGKM596 PYERFTNSET 606 AEHIAQGLRL616 YRPHLASEKV626 YTIMYSCWHE636 KADERPTFKI646 LLSNILDVMD 656 EN
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DVD or .DVD2 or .DVD3 or :3DVD;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:521 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
2.736
GLY409
4.267
THR410
3.790
GLY411
3.056
GLN412
3.068
PHE413
3.205
VAL416
2.922
ALA428
2.718
LYS430
2.215
VAL458
4.264
THR474
3.476
GLU475
3.738
TYR476
2.738
|
|||||
| Ligand Name: 4-tert-butyl-N-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]benzamide | Ligand Info | |||||
| Structure Description | BTK complex with compound 7 | PDB:6BIK | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [9] |
| PDB Sequence |
WEIDPKDLTF
404 LKELGTGQFG414 VVKYGKWRGQ424 YDVAIKMIKE434 GSMSEDEFIE444 EAKVMMNLSH 454 EKLVQLYGVC464 TKQRPIFIIT474 EYMANGLLNY485 LREMRHRFQT495 QQLLEMCKDV 505 CEAMEYLESK515 QFLHRDLAAR525 NCLVNDQGVV535 KVSDFGLSRY545 VLDDEYTSSV 555 GSKFPVRWSP565 PEVLMYSKFS575 SKSDIWAFGV585 LMWEIYSLGK595 MPYERFTNSE 605 TAEHIAQGLR615 LYRPHLASEK625 VYTIMYSCWH635 EKADERPTFK645 ILLSNILDVM 655 DEN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DTJ or .DTJ2 or .DTJ3 or :3DTJ;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:519 or .A:521 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
2.913
GLY409
4.149
THR410
3.760
GLY411
3.142
GLN412
2.814
PHE413
3.323
VAL416
2.888
ALA428
2.949
LYS430
2.063
VAL458
3.583
THR474
2.900
GLU475
3.144
TYR476
2.843
MET477
2.069
|
|||||
| Ligand Name: N-[2-(2-hydroxyethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide | Ligand Info | |||||
| Structure Description | BTK complex with compound 10 | PDB:6BKE | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [9] |
| PDB Sequence |
WEIDPKDLTF
404 LKELGTGQFG414 VVKYGKWRGQ424 YDVAIKMIKE434 GSMSEDEFIE444 EAKVMMNLSH 454 EKLVQLYGVC464 TKQRPIFIIT474 EYMANGLLNY485 LREMRHRFQT495 QQLLEMCKDV 505 CEAMEYLESK515 QFLHRDLAAR525 NCLVNDQGVV535 KVSDFGLSRY545 VLDDEYTSSV 555 GSKFPVRWSP565 PEVLMYSKFS575 SKSDIWAFGV585 LMWEIYSLGK595 MPYERFTNSE 605 TAEHIAQGLR615 LYRPHLASEK625 VYTIMYSCWH635 EKADERPTFK645 ILLSNILDVM 655 DEN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DVJ or .DVJ2 or .DVJ3 or :3DVJ;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:414 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:521 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
2.865
GLY409
4.053
THR410
3.831
GLY411
2.721
GLN412
3.110
PHE413
3.380
GLY414
4.905
VAL416
2.769
ALA428
2.551
LYS430
2.241
VAL458
4.697
THR474
3.525
GLU475
3.847
TYR476
2.733
|
|||||
| Ligand Name: 6-~{Tert}-butyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridazin-3-yl]phenyl]phthalazin-1-one | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]-3,4-dihydroisoquinolin-1-one | PDB:6HRP | ||||
| Method | X-ray diffraction | Resolution | 1.12 Å | Mutation | Yes | [15] |
| PDB Sequence |
EIDPKDLTFL
405 KELGTGQFGV415 VKYGKWRGQY425 DVAIKMIKEG435 SMSEDEFIEE445 AKVMMNLSHE 455 KLVQLYGVCT465 KQRPIFIITE475 YMANGCLLNY485 LREARHAFQT495 QQLLEMCKDV 505 CEAMEYLESK515 QFLHRDLAAR525 NCLVNDQGVV535 KVSDFGLSRY545 VLDDEYTSSV 555 GSKFPVRWSP565 PEVLMYSKFS575 SKSDIWAFGV585 LMWEIYSLGK595 MPYERFTNSE 605 TAEHIAQGLR615 LYRPHLASAA625 VYTIMYSCWH635 EKADERPTFK645 ILLSNILDVM 655 DEE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GMQ or .GMQ2 or .GMQ3 or :3GMQ;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:519 or .A:521 or .A:525 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.426
GLY409
3.801
THR410
3.881
GLY411
3.760
GLN412
4.031
PHE413
3.167
VAL416
3.487
ALA428
3.329
LYS430
2.861
VAL458
4.609
THR474
3.250
GLU475
3.358
TYR476
3.603
MET477
2.778
|
|||||
| Ligand Name: 6-(Dimethylamino)-8-Fluoro-2-[2-(Hydroxymethyl)-3-(1-Methyl-5-{[5-(Morpholin-4-Ylcarbonyl)pyridin-2-Yl]amino}-6-Oxo-1,6-Dihydropyridin-3-Yl)phenyl]isoquinolin-1(2h)-One | Ligand Info | |||||
| Structure Description | Crystal structure of BTK kinase domain complexed with 6-(dimethylamino)-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]isoquinolin-1-one | PDB:4RFZ | ||||
| Method | X-ray diffraction | Resolution | 1.17 Å | Mutation | Yes | [16] |
| PDB Sequence |
EIDPKDLTFL
405 KELGTGQFGV415 VKYGKWRGQY425 DVAIKMIKEG435 SMSEDEFIEE445 AKVMMNLSHE 455 KLVQLYGVCT465 KQRPIFIITE475 YMANGCLLNY485 LREARHAFQT495 QQLLEMCKDV 505 CEAMEYLESK515 QFLHRDLAAR525 NCLVNDQGVV535 KVSDFGLSRY545 VLDDEYTSSV 555 GSKFPVRWSP565 PEVLMYSKFS575 SKSDIWAFGV585 LMWEIYSLGK595 MPYERFTNSE 605 TAEHIAQGLR615 LYRPHLASAA625 VYTIMYSCWH635 EKADERPTFK645 ILLSNILDVM 655 DEE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3OV or .3OV2 or .3OV3 or :33OV;style chemicals stick;color identity;select .A:407 or .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:519 or .A:521 or .A:525 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU407
3.701
LEU408
3.048
GLY409
3.710
THR410
3.829
GLY411
3.681
GLN412
3.145
PHE413
3.210
VAL416
3.517
ALA428
3.412
LYS430
2.872
VAL458
4.328
THR474
3.455
GLU475
3.278
TYR476
3.619
MET477
2.783
|
|||||
| Ligand Name: 3-(1H-benzimidazol-2-yl)-1,4-dihydro-1,2,4-triazol-5-one | Ligand Info | |||||
| Structure Description | Fragment-Based Discovery of a Novel Bruton's Tyrosine Kinase Inhibitor | PDB:7N5O | ||||
| Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | No | [17] |
| PDB Sequence |
GLGYGSWEID
398 PKDLTFLKEL408 GTGQFGVVKY418 GKWRGQYDVA428 IKMIKEGSMS438 EDEFIEEAKV 448 MMNLSHEKLV458 QLYGVCTKQR468 PIFIITEYMA478 NGCLLNYLRE488 MRHRFQTQQL 498 LEMCKDVCEA508 MEYLESKQFL518 HRDLAARNCL528 VNDQGVVKVS538 DFGLSRYVLD 548 DEYTSSVGSK558 FPVRWSPPEV568 LMYSKFSSKS578 DIWAFGVLMW588 EIYSLGKMPY 598 ERFTNSETAE608 HIAQGLRLYR618 PHLASEKVYT628 IMYSCWHEKA638 DERPTFKILL 648 SNILDVMDEE658
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0BQ or .0BQ2 or .0BQ3 or :30BQ;style chemicals stick;color identity;select .A:408 or .A:409 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:528; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (S)-8-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-6-hydroxy-4-methyl-2-[5-(morpholine-4-carbonyl)-pyridin-2-ylamino]-4,5,6,7-tetrahydrobenzo[3,4]cyclohepta[1,2-b]pyridin-3-one | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 12-(6-tert-butyl-8-fluoro-1-oxo-phthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,11,13-pentaen-5-one | PDB:6HRT | ||||
| Method | X-ray diffraction | Resolution | 1.36 Å | Mutation | Yes | [15] |
| PDB Sequence |
EIDPKDLTFL
405 KELGTGQFGV415 VKYGKWRGQY425 DVAIKMIKEG435 SMSEDEFIEE445 AKVMMNLSHE 455 KLVQLYGVCT465 KQRPIFIITE475 YMANGCLLNY485 LREARHAFQT495 QQLLEMCKDV 505 CEAMEYLESK515 QFLHRDLAAR525 NCLVNDQGVV535 KVSDFGLSRY545 VLDDEYTSSV 555 GSKFPVRWSP565 PEVLMYSKFS575 SKSDIWAFGV585 LMWEIYSLGK595 MPYERFTNSE 605 TAEHIAQGLR615 LYRPHLASAA625 VYTIMYSCWH635 EKADERPTFK645 ILLSNILDVM 655 DEE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GMW or .GMW2 or .GMW3 or :3GMW;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:490 or .A:519 or .A:521 or .A:525 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.735
GLY409
3.825
THR410
3.847
GLY411
3.791
GLN412
3.764
PHE413
3.138
VAL416
3.554
ALA428
3.396
LYS430
2.640
VAL458
4.546
THR474
3.328
GLU475
3.299
TYR476
3.674
MET477
2.771
ALA478
3.254
|
|||||
| Ligand Name: 1-{5-[3-(7-Tert-Butyl-4-Oxoquinazolin-3(4h)-Yl)-2-Methylphenyl]-1-Methyl-2-Oxo-1,2-Dihydropyridin-3-Yl}-3-Methylurea | Ligand Info | |||||
| Structure Description | Crystal structure of BTK kinase domain complexed with 1-[5-[3-(7-tert-butyl-4-oxo-quinazolin-3-yl)-2-methyl-phenyl]-1-methyl-2-oxo-3-pyridyl]-3-methyl-urea | PDB:4OTQ | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | Yes | [18] |
| PDB Sequence |
EIDPKDLTFL
405 KELGTGQFGV415 VKYGKWRGQY425 DVAIKMIKEG435 SMSEDEFIEE445 AKVMMNLSHE 455 KLVQLYGVCT465 KQRPIFIITE475 YMANGCLLNY485 LREARHAFQT495 QQLLEMCKDV 505 CEAMEYLESK515 QFLHRDLAAR525 NCLVNDQGVV535 KVSDFGLSRY545 VLDDEYTSSV 555 GSKFPVRWSP565 PEVLMYSKFS575 SKSDIWAFGV585 LMWEIYSLGK595 MPYERFTNSE 605 TAEHIAQGLR615 LYRPHLASAA625 VYTIMYSCWH635 EKADERPTFK645 ILLSNILDVM 655 DEE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2V2 or .2V22 or .2V23 or :32V2;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:519 or .A:521 or .A:525 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.816
GLY409
3.875
THR410
3.760
GLY411
3.740
GLN412
3.767
PHE413
3.712
VAL416
3.564
ALA428
3.378
LYS430
2.800
VAL458
4.467
THR474
3.250
GLU475
3.427
TYR476
3.592
MET477
2.757
|
|||||
| Ligand Name: 4-Tert-Butyl-N-{3-[8-({4-[(4-Methylpiperazin-1-Yl)carbonyl]phenyl}amino)imidazo[1,2-A]pyrazin-6-Yl]phenyl}benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of BTK kinase domain complexed with 4-tert-Butyl-N-(3-{8-[4-(4-methyl-piperazine-1-carbonyl)-phenylamino]-imidazo[1,2-a]pyrazin-6-yl}-phenyl)-benzamide | PDB:4OT5 | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | Yes | [18] |
| PDB Sequence |
EIDPKDLTFL
405 KELGTGQFGV415 VKYGKWRGQY425 DVAIKMIKEG435 SMSEDEFIEE445 AKVMMNLSHE 455 KLVQLYGVCT465 KQRPIFIITE475 YMANGCLLNY485 LREARHAFQT495 QQLLEMCKDV 505 CEAMEYLESK515 QFLHRDLAAR525 NCLVNDQGVV535 KVSDFGLSRY545 VLDDEYTSSV 555 GSKFPVRWSP565 PEVLMYSKFS575 SKSDIWAFGV585 LMWEIYSLGK595 MPYERFTNSE 605 TAEHIAQGLR615 LYRPHLASAA625 VYTIMYSCWH635 EKADERPTFK645 ILLSNILDVM 655 DEE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .481 or .4812 or .4813 or :3481;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:488 or .A:490 or .A:521 or .A:526 or .A:528 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.738
GLY409
3.861
THR410
3.724
GLY411
3.715
GLN412
3.741
PHE413
3.768
VAL416
3.560
ALA428
3.335
LYS430
2.833
VAL458
4.639
THR474
3.562
GLU475
3.097
TYR476
3.591
MET477
3.004
|
|||||
| Ligand Name: 4H-1,2,4-Triazol-5-ol, 2-phenyl- | Ligand Info | |||||
| Structure Description | Fragment-Based Discovery of a Novel Bruton's Tyrosine Kinase Inhibitor | PDB:7N5R | ||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | No | [17] |
| PDB Sequence |
GLGYGSWEID
398 PKDLTFLKEL408 GTGQFGVVKY418 GKWRGQYDVA428 IKMIKEGSMS438 EDEFIEEAKV 448 MMNLSHEKLV458 QLYGVCTKQR468 PIFIITEYMA478 NGCLLNYLRE488 MRHRFQTQQL 498 LEMCKDVCEA508 MEYLESKQFL518 HRDLAARNCL528 VNDQGVVKVS538 DFGLSRYVLD 548 DEYTSSVGSK558 FPVRWSPPEV568 LMYSKFSSKS578 DIWAFGVLMW588 EIYSLGKMPY 598 ERFTNSETAE608 HIAQGLRLYR618 PHLASEKVYT628 IMYSCWHEKA638 DERPTFKILL 648 SNILDVMDEE658
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0UW or .0UW2 or .0UW3 or :30UW;style chemicals stick;color identity;select .A:408 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:480 or .A:481 or .A:528 or .A:538; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(2-Chlorophenyl)-7-[(4-Methylpiperazin-1-Yl)carbonyl]-9h-Carbazole-1-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of bruton agammaglobulinemia tyrosine kinase complexed with BMS-824171 AKA 6-[(3R)-3-(4-tert-bu tylbenzamido)piperidin-1-yl]-2-{[4-(morpholine-4-carbonyl) phenyl]amino}pyridine-3-carboxamide | PDB:5BQ0 | ||||
| Method | X-ray diffraction | Resolution | 1.57 Å | Mutation | No | [19] |
| PDB Sequence |
GLGYGSWEID
398 PKDLTFLKEL408 GTGQFGVVKY418 GKWRGQYDVA428 IKMIKEGSMS438 EDEFIEEAKV 448 MMNLSHEKLV458 QLYGVCTKQR468 PIFIITEYMA478 NGCLLNYLRE488 MRHRFQTQQL 498 LEMCKDVCEA508 MEYLESKQFL518 HRDLAARNCL528 VNDQGVVKVS538 DFGLSRYVLD 548 DEYKFPVRWS564 PPEVLMYSKF574 SSKSDIWAFG584 VLMWEIYSLG594 KMPYERFTNS 604 ETAEHIAQGL614 RLYRPHLASE624 KVYTIMYSCW634 HEKADERPTF644 KILLSNILDV 654 MDEES
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4US or .4US2 or .4US3 or :34US;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:414 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:484 or .A:488 or .A:490 or .A:528; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.376
GLY409
2.881
THR410
2.632
GLY411
2.852
GLY414
4.597
VAL416
2.733
ALA428
3.229
LYS430
3.136
VAL458
4.287
THR474
3.180
GLU475
1.926
|
|||||
| Ligand Name: 3-(1-Ethoxyisoquinolin-3-yl)-1,4-dihydro-1,2,4-triazol-5-one | Ligand Info | |||||
| Structure Description | Fragment-Based Discovery of a Novel Bruton's Tyrosine Kinase Inhibitor | PDB:7N5X | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [17] |
| PDB Sequence |
GLGYGSWEID
398 PKDLTFLKEL408 GTGQFGVVKY418 GKWRGQYDVA428 IKMIKEGSMS438 EDEFIEEAKV 448 MMNLSHEKLV458 QLYGVCTKQR468 PIFIITEYMA478 NGCLLNYLRE488 MRHRFQTQQL 498 LEMCKDVCEA508 MEYLESKQFL518 HRDLAARNCL528 VNDQGVVKVS538 DFGLSRYVLD 548 DEYTSSGSKF559 PVRWSPPEVL569 MYSKFSSKSD579 IWAFGVLMWE589 IYSLGKMPYE 599 RFTNSETAEH609 IAQGLRLYRP619 HLASEKVYTI629 MYSCWHEKAD639 ERPTFKILLS 649 NILDVMDEE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0GW or .0GW2 or .0GW3 or :30GW;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:528 or .A:538; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Amino-8-(5-Methyl-1h-Indazol-6-Yl)cinnoline-3-Carboxamide | Ligand Info | |||||
| Structure Description | Fragment-Based Discovery of a Small Molecule Reversible Inhibitor of Bruton's Tyrosine Kinase | PDB:4Z3V | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [20] |
| PDB Sequence |
GLGYGSWEID
398 PKDLTFLKEL408 GTGQFGVVKY418 GKWRGQYDVA428 IKMIKEGSMS438 EDEFIEEAKV 448 MMNLSHEKLV458 QLYGVCTKQR468 PIFIITEYMA478 NGCLLNYLRE488 MRHRFQTQQL 498 LEMCKDVCEA508 MEYLESKQFL518 HRDLAARNCL528 VNDQGVVKVS538 DFGLSRYVLD 548 DEYTSSVGSK558 FPVRWSPPEV568 LMYSKFSSKS578 DIWAFGVLMW588 EIYSLGKMPY 598 ERFTNSETAE608 HIAQGLRLYR618 PHLASEKVYT628 IMYSCWHEKA638 DERPTFKILL 648 SNILDVMDEE658 S
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4L6 or .4L62 or .4L63 or :34L6;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:414 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:480 or .A:481 or .A:525 or .A:526 or .A:528 or .A:538 or .A:539; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.546
GLY409
3.822
THR410
3.487
GLY411
3.168
GLN412
3.390
PHE413
3.019
GLY414
2.876
VAL416
3.373
ALA428
3.260
LYS430
3.730
VAL458
4.591
THR474
3.490
|
|||||
| Ligand Name: 6-(Dimethylamino)-2-[2-(Hydroxymethyl)-3-(1-Methyl-5-{[5-(Morpholin-4-Ylcarbonyl)pyridin-2-Yl]amino}-6-Oxo-1,6-Dihydropyridin-3-Yl)phenyl]-3,4-Dihydroisoquinolin-1(2h)-One | Ligand Info | |||||
| Structure Description | Crystal structure of BTK kinase domain complexed with 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]-3,4-dihydroisoquinolin-1-one | PDB:4RFY | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [16] |
| PDB Sequence |
EIDPKDLTFL
405 KELGTGQFGV415 VKYGKWRGQY425 DVAIKMIKEG435 SMSEDEFIEE445 AKVMMNLSHE 455 KLVQLYGVCT465 KQRPIFIITE475 YMANGCLLNY485 LREARHAFQT495 QQLLEMCKDV 505 CEAMEYLESK515 QFLHRDLAAR525 NCLVNDQGVV535 KVSDFGLSRY545 VLDDEYTSSV 555 GSKFPVRWSP565 PEVLMYSKFS575 SKSDIWAFGV585 LMWEIYSLGK595 MPYERFTNSE 605 TAEHIAQGLR615 LYRPHLASAA625 VYTIMYSCWH635 EKADERPTFK645 ILLSNILDVM 655 DEE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3OU or .3OU2 or .3OU3 or :33OU;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:519 or .A:521 or .A:525 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.738
GLY409
3.779
THR410
3.707
GLY411
3.669
GLN412
3.748
PHE413
3.738
VAL416
3.385
ALA428
3.403
LYS430
2.767
VAL458
4.503
THR474
3.318
GLU475
3.394
TYR476
3.625
MET477
2.784
|
|||||
| Ligand Name: 6-Cyclopropyl-2-[3-(5-{[5-(4-Ethylpiperazin-1-Yl)pyridin-2-Yl]amino}-1-Methyl-6-Oxo-1,6-Dihydropyridin-3-Yl)-2-(Hydroxymethyl)phenyl]-8-Fluoroisoquinolin-1(2h)-One | Ligand Info | |||||
| Structure Description | Crystal structure of BTK kinase domain complexed with 6-cyclopropyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridyl]amino]-1-methyl-6-oxo-3-pyridyl]-2-(hydroxymethyl)phenyl]-8-fluoro-isoquinolin-1-one | PDB:4OTR | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [18] |
| PDB Sequence |
EIDPKDLTFL
405 KELGTGQFGV415 VKYGKWRGQY425 DVAIKMIKEG435 SMSEDEFIEE445 AKVMMNLSHE 455 KLVQLYGVCT465 KQRPIFIITE475 YMANGCLLNY485 LREARHAFQT495 QQLLEMCKDV 505 CEAMEYLESK515 QFLHRDLAAR525 NCLVNDQGVV535 KVSDFGLSRY545 VLDDEYTSSV 555 GSKFPVRWSP565 PEVLMYSKFS575 SKSDIWAFGV585 LMWEIYSLGK595 MPYERFTNSE 605 TAEHIAQGLR615 LYRPHLASAA625 VYTIMYSCWH635 EKADERPTFK645 ILLSNILDVM 655 DEE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2V3 or .2V32 or .2V33 or :32V3;style chemicals stick;color identity;select .A:406 or .A:407 or .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:521 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS406
3.903
GLU407
4.435
LEU408
3.447
GLY409
3.670
THR410
3.637
GLY411
3.478
GLN412
3.831
PHE413
3.369
VAL416
3.414
ALA428
3.374
LYS430
2.806
VAL458
4.138
THR474
3.445
GLU475
3.159
|
|||||
| Ligand Name: N-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-pyrazin-2-yl]phenyl]-4-(1-piperidyl)benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of BTK kinase domain complexed with N-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-pyrazin-2-yl]phenyl]-4-(1-piperidyl)benzamide | PDB:6EP9 | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | Yes | [9] |
| PDB Sequence |
EIDPKDLTFL
405 KELGTGQFGV415 VKYGKWRGQY425 DVAIKMIKEG435 SMSEDEFIEE445 AKVMMNLSHE 455 KLVQLYGVCT465 KQRPIFIITE475 YMANGCLLNY485 LREARHAFQT495 QQLLEMCKDV 505 CEAMEYLESK515 QFLHRDLAAR525 NCLVNDQGVV535 KVSDFGLSRY545 VLDDEYTSSV 555 GSKFPVRWSP565 PEVLMYSKFS575 SKSDIWAFGV585 LMWEIYSLGK595 MPYERFTNSE 605 TAEHIAQGLR615 LYRPHLASAA625 VYTIMYSCWH635 EKADERPTFK645 ILLSNILDVM 655 DEE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BNB or .BNB2 or .BNB3 or :3BNB;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:488 or .A:490 or .A:519 or .A:521 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.885
GLY409
3.908
THR410
3.885
GLY411
3.860
GLN412
3.478
PHE413
3.699
VAL416
3.578
ALA428
3.456
LYS430
2.884
VAL458
4.413
THR474
3.372
GLU475
3.517
TYR476
3.758
MET477
2.794
ALA478
3.186
|
|||||
| Ligand Name: 4-(Methylsulfonyl)-N-[3-(8-{[4-(Morpholin-4-Ylcarbonyl)phenyl]amino}imidazo[1,2-A]pyrazin-6-Yl)phenyl]benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of BTK kinase domain complexed with 4-Methanesulfonyl-N-(3-{8-[4-(morpholine-4-carbonyl)-phenylamino]-imidazo[1,2-a]pyrazin-6-yl}-phenyl)-benzamide | PDB:4OT6 | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [18] |
| PDB Sequence |
SWEIDPKDLT
403 FLKELGTGQF413 GVVKYGKWRG423 QYDVAIKMIK433 EGSMSEDEFI443 EEAKVMMNLS 453 HEKLVQLYGV463 CTKQRPIFII473 TEYMANGCLL483 NYLREARHAF493 QTQQLLEMCK 503 DVCEAMEYLE513 SKQFLHRDLA523 ARNCLVNDQG533 VVKVSDFGLS543 RYVLDDEYTS 553 SVGSKFPVRW563 SPPEVLMYSK573 FSSKSDIWAF583 GVLMWEIYSL593 GKMPYERFTN 603 SETAEHIAQG613 LRLYRPHLAS623 AAVYTIMYSC633 WHEKADERPT643 FKILLSNILD 653 VMDEE
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2V1 or .2V12 or .2V13 or :32V1;style chemicals stick;color identity;select .A:406 or .A:407 or .A:408 or .A:409 or .A:410 or .A:411 or .A:416 or .A:428 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:484 or .A:528; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-{8-Fluoro-2-[2-(Hydroxymethyl)-3-(1-Methyl-5-{[5-(4-Methylpiperazin-1-Yl)pyridin-2-Yl]amino}-6-Oxo-1,6-Dihydropyridin-3-Yl)phenyl]-1-Oxo-1,2,3,4-Tetrahydroisoquinolin-6-Yl}-2-Methylpropanenitrile | Ligand Info | |||||
| Structure Description | Crystal structure of BTK kinase domain complexed with 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methyl-propanenitrile | PDB:4RG0 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [16] |
| PDB Sequence |
EIDPKDLTFL
405 KELGTGQFGV415 VKYGKWRGQY425 DVAIKMIKEG435 SMSEDEFIEE445 AKVMMNLSHE 455 KLVQLYGVCT465 KQRPIFIITE475 YMANGCLLNY485 LREARHAFQT495 QQLLEMCKDV 505 CEAMEYLESK515 QFLHRDLAAR525 NCLVNDQGVV535 KVSDFGLSRY545 VLDDEYTSSV 555 GSKFPVRWSP565 PEVLMYSKFS575 SKSDIWAFGV585 LMWEIYSLGK595 MPYERFTNSE 605 TAEHIAQGLR615 LYRPHLASAA625 VYTIMYSCWH635 EKADERPTFK645 ILLSNILDVM 655 DEE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3P0 or .3P02 or .3P03 or :33P0;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:519 or .A:521 or .A:525 or .A:526 or .A:528 or .A:538 or .A:539 or .A:540 or .A:542 or .A:543 or .A:546 or .A:551; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.803
GLY409
3.881
THR410
3.730
GLY411
3.657
GLN412
3.819
PHE413
3.240
VAL416
3.556
ALA428
3.086
LYS430
2.784
VAL458
4.507
THR474
3.431
GLU475
3.265
TYR476
3.440
MET477
2.599
ALA478
3.306
|
|||||
| Ligand Name: N-[2-fluoro-6-(pyrrolidin-1-yl)phenyl]-N'-{3-[(2R)-1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl}urea | Ligand Info | |||||
| Structure Description | Brutons tyrosine kinase in complex with compound 50. | PDB:6NZM | ||||
| Method | X-ray diffraction | Resolution | 1.72 Å | Mutation | No | [21] |
| PDB Sequence |
WEIDPKDLTF
404 LKELGTGQFG414 VVKYGKWRGQ424 YDVAIKMIKE434 GSMSEDEFIE444 EAKVMMNLSH 454 EKLVQLYGVC464 TKQIFIITEY476 MANGCLLNYL486 REMRHRFQTQ496 QLLEMCKDVC 506 EAMEYLESKQ516 FLHRDLAARN526 CLVNDQGVVK536 VSDFGLSRYV546 LDDEYTSSVG 556 SKFPVRWSPP566 EVLMYSKFSS576 KSDIWAFGVL586 MWEIYSLGKM596 PYERFTNSET 606 AEHIAQGLRL616 YRPHLASEKV626 YTIMYSCWHE636 KADERPTFKI646 LLSNILDVMD 656 EES
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L9S or .L9S2 or .L9S3 or :3L9S;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:413 or .A:414 or .A:415 or .A:416 or .A:428 or .A:430 or .A:432 or .A:437 or .A:458 or .A:472 or .A:474 or .A:475 or .A:476 or .A:477 or .A:480 or .A:481 or .A:521 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.429
GLY409
3.762
THR410
4.007
GLY411
3.942
PHE413
3.676
GLY414
3.748
VAL415
4.771
VAL416
3.551
ALA428
3.194
LYS430
3.587
ILE432
3.051
MET437
3.722
VAL458
4.691
ILE472
4.827
THR474
3.212
|
|||||
| Ligand Name: (R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)propan-1-one | Ligand Info | |||||
| Structure Description | BTK1 COCRYSTALLIZED WITH IBRUTINIB | PDB:5P9J | ||||
| Method | X-ray diffraction | Resolution | 1.08 Å | Mutation | No | [2] |
| PDB Sequence |
SWEIDPKDLT
403 FLKELGTGQF413 GVVKYGKWRG423 QYDVAIKMIK433 EGSMSEDEFI443 EEAKVMMNLS 453 HEKLVQLYGV463 CTKQRPIFII473 TEYMANGCLL483 NYLREMRHRF493 QTQQLLEMCK 503 DVCEAMEYLE513 SKQFLHRDLA523 ARNCLVNDQG533 VVKVSDFGLS543 RYVLDDEYTG 556 SKFPVRWSPP566 EVLMYSKFSS576 KSDIWAFGVL586 MWEIYSLGKM596 PYERFTNSET 606 AEHIAQGLRL616 YRPHLASEKV626 YTIMYSCWHE636 KADERPTFKI646 LLSNILDVMD 656 EES
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8E8 or .8E82 or .8E83 or :38E8;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:416 or .A:428 or .A:430 or .A:449 or .A:458 or .A:472 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:480 or .A:481 or .A:484 or .A:528 or .A:538 or .A:539 or .A:540 or .A:542; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.691
GLY409
4.174
THR410
4.335
VAL416
3.803
ALA428
3.297
LYS430
3.455
MET449
3.400
VAL458
4.263
ILE472
3.911
THR474
3.245
GLU475
2.803
|
|||||
| Ligand Name: N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]propanamide | Ligand Info | |||||
| Structure Description | BTK1 IN COMPLEX WITH CC 292 | PDB:5P9L | ||||
| Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | No | [2] |
| PDB Sequence |
YGSWEIDPKD
401 LTFLKELGGV415 VKYGKWRGQY425 DVAIKMIKEG435 SMSEDEFIEE445 AKVMMNLSHE 455 KLVQLYGVCT465 KQRPIFIITE475 YMANGCLLNY485 LREMRHRFQT495 QQLLEMCKDV 505 CEAMEYLESK515 QFLHRDLAAR525 NCLVNDQGVV535 KVSDFGLSRY545 VLKFPVRWSP 565 PEVLMYSKFS575 SKSDIWAFGV585 LMWEIYSLGK595 MPYERFTNSE605 TAEHIAQGLR 615 LYRPHLASEK625 VYTIMYSCWH635 EKADERPTFK645 ILLSNILDVM655 DE |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7G9 or .7G92 or .7G93 or :37G9;style chemicals stick;color identity;select .A:408 or .A:409 or .A:416 or .A:428 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:483 or .A:484 or .A:525 or .A:528; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-[4-[[5-fluoro-4-[3-(propanoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BTK with CNX 774 | PDB:5P9K | ||||
| Method | X-ray diffraction | Resolution | 1.28 Å | Mutation | No | [2] |
| PDB Sequence |
GLGYGSWEID
398 PKDLTFLKEL408 GTGQFGVVKY418 GKWRGQYDVA428 IKMIKEGSMS438 EDEFIEEAKV 448 MMNLSHEKLV458 QLYGVCTKQR468 PIFIITEYMA478 NGCLLNYLRE488 MRHRFQTQQL 498 LEMCKDVCEA508 MEYLESKQFL518 HRDLAARNCL528 VNDQGVVKVS538 DFGLSRYVLD 548 DEYTSSVGSK558 FPVRWSPPEV568 LMYSKFSSKS578 DIWAFGVLMW588 EIYSLGKMPY 598 ERFTNSETAE608 HIAQGLRLYR618 PHLASEKVYT628 IMYSCWHEKA638 DERPTFKILL 648 SNILDVMDEE658 S
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7G8 or .7G82 or .7G83 or :37G8;style chemicals stick;color identity;select .A:407 or .A:408 or .A:409 or .A:416 or .A:428 or .A:430 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:483 or .A:484 or .A:525 or .A:528 or .A:538; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-amino-9-[(3R)-1-[(E)-but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one | Ligand Info | |||||
| Structure Description | BTK1 BINDS COVALENTLY TO HY-15771 ONO-4059 | PDB:5P9M | ||||
| Method | X-ray diffraction | Resolution | 1.41 Å | Mutation | No | [2] |
| PDB Sequence |
GLGYGSWEID
398 PKDLTFLKEL408 GTGQFGVVKY418 GKWRGQYDVA428 IKMIKEGSMS438 EDEFIEEAKV 448 MMNLSHEKLV458 QLYGVCTKQR468 PIFIITEYMA478 NGCLLNYLRE488 MRHRFQTQQL 498 LEMCKDVCEA508 MEYLESKQFL518 HRDLAARNCL528 VNDQGVVKVS538 DFGLSRYVLD 548 DEYTSSVGSK558 FPVRWSPPEV568 LMYSKFSSKS578 DIWAFGVLMW588 EIYSLGKMPY 598 ERFTNSETAE608 HIAQGLRLYR618 PHLASEKVYT628 IMYSCWHEKA638 DERPTFKILL 648 SNILDVMDEE658 S
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7GB or .7GB2 or .7GB3 or :37GB;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:416 or .A:428 or .A:430 or .A:449 or .A:458 or .A:472 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:480 or .A:481 or .A:482 or .A:524 or .A:525 or .A:526 or .A:527 or .A:528 or .A:538 or .A:539 or .A:540 or .A:542; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.580
GLY409
4.722
THR410
3.687
GLY411
2.904
GLN412
3.617
VAL416
3.572
ALA428
3.322
LYS430
3.513
MET449
3.479
VAL458
4.039
ILE472
4.105
THR474
3.144
GLU475
2.778
TYR476
3.786
|
|||||
| Ligand Name: 6-~{tert}-Butyl-8-Fluoranyl-2-[3-(Hydroxymethyl)-4-[1-Methyl-5-[[5-(1-Methylpiperidin-4-Yl)pyridin-2-Yl]amino]-6-Oxidanylidene-Pyridazin-3-Yl]pyridin-2-Yl]phthalazin-1-One | Ligand Info | |||||
| Structure Description | BTK1 COCRYSTALLIZED WITH RN983 | PDB:5P9H | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [2] |
| PDB Sequence |
WEIDPKDLTF
404 LKELGTGQFG414 VVKYGKWRGQ424 YDVAIKMIKE434 GSMSEDEFIE444 EAKVMMNLSH 454 EKLVQLYGVC464 TKQRPIFIIT474 EYMANGCLLN484 YLREMRHRFQ494 TQQLLEMCKD 504 VCEAMEYLES514 KQFLHRDLAA524 RNCLVNDQGV534 VKVSDFGLSR544 YVLDDEYTSS 554 VGSKFPVRWS564 PPEVLMYSKF574 SSKSDIWAFG584 VLMWEIYSLG594 KMPYERFTNS 604 ETAEHIAQGL614 RLYRPHLASE624 KVYTIMYSCW634 HEKADERPTF644 KILLSNILDV 654 MDEE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7G7 or .7G72 or .7G73 or :37G7;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:519 or .A:521 or .A:525 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.440
GLY409
4.120
THR410
3.399
GLY411
3.480
GLN412
3.939
PHE413
3.185
VAL416
3.466
ALA428
3.477
LYS430
4.883
VAL458
4.145
THR474
3.412
GLU475
3.251
TYR476
3.761
MET477
2.821
ALA478
3.281
|
|||||
| Ligand Name: (2s)-2-({(3r)-3-[4-Amino-3-(4-Phenoxyphenyl)-1h-Pyrazolo[3,4-D]pyrimidin-1-Yl]piperidin-1-Yl}carbonyl)-4,4-Dimethylpentanenitrile | Ligand Info | |||||
| Structure Description | Bruton's tyrosine kinase in complex with a t-butyl cyanoacrylamide inhibitor | PDB:4YHF | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [22] |
| PDB Sequence |
GYGSWEIDPK
400 DLTFLKELGT410 GQFGVVKYGK420 WRGQYDVAIK430 MIKEGSMSED440 EFIEEAKVMM 450 NLSHEKLVQL460 YGVCTKQRPI470 FIITEYMANG480 CLLNYLREMR490 HRFQTQQLLE 500 MCKDVCEAME510 YLESKQFLHR520 DLAARNCLVN530 DQGVVKVSDF540 GLSRYVLDDE 550 YTSSVGSKFP560 VRWSPPEVLM570 YSKFSSKSDI580 WAFGVLMWEI590 YSLGKMPYER 600 FTNSETAEHI610 AQGLRLYRPH620 LASEKVYTIM630 YSCWHEKADE640 RPTFKILLSN 650 ILDVMDEE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4C9 or .4C92 or .4C93 or :34C9;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:416 or .A:428 or .A:429 or .A:430 or .A:449 or .A:458 or .A:460 or .A:472 or .A:473 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:480 or .A:481 or .A:483 or .A:484 or .A:487 or .A:524 or .A:525 or .A:526 or .A:528 or .A:537 or .A:538 or .A:539 or .A:540 or .A:542; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
2.548
GLY409
3.175
THR410
3.691
GLY411
4.323
VAL416
2.188
ALA428
2.522
ILE429
4.169
LYS430
2.481
MET449
1.993
VAL458
2.336
LEU460
2.861
ILE472
2.729
ILE473
4.146
THR474
2.067
GLU475
1.988
TYR476
2.714
|
|||||
| Ligand Name: BCPyr | Ligand Info | |||||
| Structure Description | Ternary complex structure - BTK cIAP compound 17 | PDB:6W7O | ||||
| Method | X-ray diffraction | Resolution | 2.17 Å | Mutation | No | [23] |
| PDB Sequence |
EIDPKDLTFL
405 KELGTGQFGV415 VKYGKWRGQY425 DVAIKMIKEG435 SMSEDEFIEE445 AKVMMNLSHE 455 KLVQLYGVCT465 KQRPIFIITE475 YMANGCLLNY485 LREMRHRFQT495 QQLLEMCKDV 505 CEAMEYLESK515 QFLHRDLAAR525 NCLVNDQGVV535 KVSDFGLSRY545 VLDDEYTSSV 555 GSKFPVRWSP565 PEVLMYSKFS575 SKSDIWAFGV585 LMWEIYSLGK595 MPYERFTNSE 605 TAEHIAQGLR615 LYRPHLASEK625 VYTIMYSCWH635 EKADERPTFK645 ILLSNILDVM 655 D
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TL7 or .TL72 or .TL73 or :3TL7;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:416 or .A:428 or .A:430 or .A:442 or .A:449 or .A:458 or .A:472 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:480 or .A:481 or .A:484 or .A:528 or .A:538 or .A:539 or .A:540 or .A:542; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.452
GLY409
3.913
THR410
4.415
GLY411
4.176
VAL416
3.596
ALA428
3.441
LYS430
3.391
PHE442
4.980
MET449
3.307
VAL458
3.986
ILE472
3.426
THR474
3.105
|
|||||
| Ligand Name: 2-[2-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate | Ligand Info | |||||
| Structure Description | Ternary complex structure - BTK cIAP compound 15 | PDB:6W8I | ||||
| Method | X-ray diffraction | Resolution | 3.80 Å | Mutation | No | [24] |
| PDB Sequence |
GSWEIDPKDL
402 TFLKELGTGQ412 FGVVKYGKWR422 GQYDVAIKMI432 KEGSMSEDEF442 IEEAKVMMNL 452 SHEKLVQLYG462 VCTKQRPIFI472 ITEYMANGCL482 LNYLREMRHR492 FQTQQLLEMC 502 KDVCEAMEYL512 ESKQFLHRDL522 AARNCLVNDQ532 GVVKVSDFGL542 SRYVKFPVRW 563 SPPEVLMYSK573 FSSKSDIWAF583 GVLMWEIYSL593 GKMPYERFTN603 SETAEHIAQG 613 LRLYRPHLAS623 EKVYTIMYSC633 WHEKADERPT643 FKILLSNILD653 VMDE |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TKY or .TKY2 or .TKY3 or :3TKY;style chemicals stick;color identity;select .A:406 or .A:408 or .A:409 or .A:410 or .A:411 or .A:416 or .A:428 or .A:430 or .A:458 or .A:472 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:484 or .A:528 or .A:531 or .A:538 or .A:539 or .A:540 or .A:542; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS406
4.890
LEU408
3.510
GLY409
3.540
THR410
4.370
GLY411
4.778
VAL416
3.552
ALA428
3.551
LYS430
3.295
VAL458
4.250
ILE472
3.811
THR474
3.051
GLU475
3.423
TYR476
3.344
|
|||||
| Ligand Name: N-[3-[6-amino-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide | Ligand Info | |||||
| Structure Description | BTK in complex with LOU064, a potent and highly selective covalent inhibitor | PDB:6TFP | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [25] |
| PDB Sequence |
GSWEIDPKDL
402 TFLKELGTGQ412 FGVVKYGKWR422 GQYDVAIKMI432 KEGSMSEDEF442 IEEAKVMMNL 452 SHEKLVQLYG462 VCTKQRPIFI472 ITEYMANGCL482 LNYLREMRHR492 FQTQQLLEMC 502 KDVCEAMEYL512 ESKQFLHRDL522 AARNCLVNDQ532 GVVKVSDFGL542 SRYVLDDEYT 552 SSVGSKFPVR562 WSPPEVLMYS572 KFSSKSDIWA582 FGVLMWEIYS592 LGKMPYERFT 602 NSETAEHIAQ612 GLRLYRPHLA622 SEKVYTIMYS632 CWHEKADERP642 TFKILLSNIL 652 DVMDEE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N6Z or .N6Z2 or .N6Z3 or :3N6Z;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:480 or .A:481 or .A:484 or .A:521 or .A:525 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.525
GLY409
3.019
THR410
3.279
GLY411
3.779
GLN412
3.605
PHE413
3.477
VAL416
3.347
ALA428
3.474
LYS430
2.912
THR474
4.257
GLU475
3.440
TYR476
3.826
MET477
2.700
ALA478
4.842
|
|||||
| Ligand Name: Chmfl-btk-01 | Ligand Info | |||||
| Structure Description | Discovery of N-(3-(5-((3-acrylamido-4-(morpholine-4-carbonyl)phenyl)amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl)-4-(tert-butyl)benzamide (CHMFL-BTK-01) as a Highly Selective Irreversible BTK Kinase Inhibitor | PDB:5J87 | ||||
| Method | X-ray diffraction | Resolution | 1.59 Å | Mutation | No | [26] |
| PDB Sequence |
EIDPKDLTFL
405 KELGTGQFGV415 VKYGKWRGQY425 DVAIKMIKEG435 SMSEDEFIEE445 AKVMMNLSHE 455 KLVQLYGVCT465 KQRPIFIITE475 YMANGCLLNY485 LREMRHRFQT495 QQLLEMCKDV 505 CEAMEYLESK515 QFLHRDLAAR525 NCLVNDQGVV535 KVSDFGLSRY545 VLDDEYTSSV 555 GSKFPVRWSP565 PEVLMYSKFS575 SKSDIWAFGV585 LMWEIYSLGK595 MPYERFTNSE 605 TAEHIAQGLR615 LYRPHLASEK625 VYTIMYSCWH635 EKADERPTFK645 ILLSNILDVM 655 DEE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N42 or .N422 or .N423 or :3N42;style chemicals stick;color identity;select .A:406 or .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:484 or .A:521 or .A:526 or .A:528 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS406
4.614
LEU408
3.448
GLY409
4.306
THR410
4.027
GLY411
3.905
GLN412
3.784
PHE413
3.612
VAL416
3.509
ALA428
3.457
LYS430
2.649
VAL458
4.125
THR474
3.366
GLU475
3.305
TYR476
3.569
|
|||||
| Ligand Name: 2-({4-[2-(Diethylamino)ethoxy]phenyl}amino)-6-(4-Fluorophenoxy)-8-Methylpyrido[2,3-D]pyrimidin-7(8h)-One | Ligand Info | |||||
| Structure Description | Crystal structure of BTK kinase domain complexed with 2-[4-(2-Diethylamino-ethoxy)-phenylamino]-6-(4-fluoro-phenoxy)-8-methyl-8H-pyrido[2,3-d]pyrimidin-7-one | PDB:3PJ2 | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | No | [8] |
| PDB Sequence |
GYGSWEIDPK
400 DLTFLKELGT410 GVVKYGKWRG423 QYDVAIKMIK433 EGSMSEDEFI443 EEAKVMMNLS 453 HEKLVQLYGV463 CTKQRPIFII473 TEYMANGCLL483 NYLREMRHRF493 QTQQLLEMCK 503 DVCEAMEYLE513 SKQFLHRDLA523 ARNCLVNDQG533 VVKVSDFFPV561 RWSPPEVLMY 571 SKFSSKSDIW581 AFGVLMWEIY591 SLGKMPYERF601 TNSETAEHIA611 QGLRLYRPHL 621 ASEKVYTIMY631 SCWHEKADER641 PTFKILLSNI651 LDVMDEES
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .04K or .04K2 or .04K3 or :304K;style chemicals stick;color identity;select .A:407 or .A:408 or .A:416 or .A:428 or .A:430 or .A:449 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:528 or .A:538 or .A:539 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-Methyl-N-(2-Phenyl-3h-Imidazo[4,5-B]pyridin-6-Yl)-5-{[(2e)-3-Phenylprop-2-Enoyl]amino}benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of BTK kinase domain complexed with 2-Methyl-5-[(E)-(3-phenyl-acryloyl)amino]-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-benzamide | PDB:3PJ3 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [8] |
| PDB Sequence |
GYGSWEIDPK
400 DLTFLKELGT410 GVVKYGKWRG423 QYDVAIKMID440 EFIEEAKVMM450 NLSHEKLVQL 460 YGVCTKQRPI470 FIITEYMANG480 CLLNYLREMR490 HRFQTQQLLE500 MCKDVCEAME 510 YLESKQFLHR520 DLAARNCLVN530 DQGVVKVSDF559 PVRWSPPEVL569 MYSKFSSKSD 579 IWAFGVLMWE589 IYSLGKMPYE599 RFTNSETAEH609 IAQGLRLYRP619 HLASEKVYTI 629 MYSCWHEKAD639 ERPTFKILLS649 NILDVMDEES659
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .04L or .04L2 or .04L3 or :304L;style chemicals stick;color identity;select .A:408 or .A:416 or .A:428 or .A:429 or .A:430 or .A:445 or .A:448 or .A:449 or .A:452 or .A:457 or .A:458 or .A:472 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:512 or .A:517 or .A:519 or .A:528 or .A:537 or .A:538 or .A:539; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.774
VAL416
4.023
ALA428
3.424
ILE429
4.176
LYS430
3.455
GLU445
2.732
VAL448
4.092
MET449
3.429
LEU452
4.145
LEU457
3.869
VAL458
3.523
ILE472
3.624
THR474
3.051
GLU475
3.185
|
|||||
| Ligand Name: 7-(4-Methylpiperazin-1-Yl)-4-[(5-Methyl-1h-Pyrazol-3-Yl)amino]-2-(Propan-2-Yl)phthalazin-1(2h)-One | Ligand Info | |||||
| Structure Description | Crystal structure of BTK kinase domain complexed with 2-Isopropyl-7-(4-methyl-piperazin-1-yl)-4-(5-methyl-2H-pyrazol-3-ylamino)-2H-phthalazin-1-one | PDB:3PIX | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [8] |
| PDB Sequence |
GYGSWEIDPK
400 DLTFLKELGT410 GQFGVVKYGK420 WRGQYDVAIK430 MIKEGSMSED440 EFIEEAKVMM 450 NLSHEKLVQL460 YGVCTKQRPI470 FIITEYMANG480 CLLNYLREMR490 HRFQTQQLLE 500 MCKDVCEAME510 YLESKQFLHR520 DLAARNCLVN530 DQGVVKVSDF540 GLSRYVLDDE 550 YTSSVGSKFP560 VRWSPPEVLM570 YSKFSSKSDI580 WAFGVLMWEI590 YSLGKMPYER 600 FTNSETAEHI610 AQGLRLYRPH620 LASEKVYTIM630 YSCWHEKADE640 RPTFKILLSN 650 ILDVMDEE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .027 or .0272 or .0273 or :3027;style chemicals stick;color identity;select .A:408 or .A:409 or .A:416 or .A:428 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:528 or .A:546 or .A:547; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(2,6-Dichlorophenyl)-7-({4-[2-(Diethylamino)ethoxy]phenyl}amino)-1-Methyl-3,4-Dihydropyrimido[4,5-D]pyrimidin-2(1h)-One | Ligand Info | |||||
| Structure Description | Crystal structure of BTK kinase domain complexed with 3-(2,6-Dichloro-phenyl)-7-[4-(2-diethylamino-ethoxy)-phenylamino]-1-methyl-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one | PDB:3PJ1 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [8] |
| PDB Sequence |
GYGSWEIDPK
400 DLTFLKELGT410 GVVKYGKWRG423 QYDVAIKMIS438 EDEFIEEAKV448 MMNLSHEKLV 458 QLYGVCTKQI470 FIITEYMANG480 CLLNYLREMR490 FQTQQLLEMC502 KDVCEAMEYL 512 ESKQFLHRDL522 AARNCLVNDQ532 GVVKVSDFGL542 FPVRWSPPEV568 LMYSKFSSKS 578 DIWAFGVLMW588 EIYSLGKMPY598 ERFTNSETAE608 HIAQGLRLYR618 PHLASEKVYT 628 IMYSCWHEKA638 DERPTFKILL648 SNILDVMDEE658 S
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LHL or .LHL2 or .LHL3 or :3LHL;style chemicals stick;color identity;select .A:395 or .A:407 or .A:408 or .A:416 or .A:424 or .A:425 or .A:428 or .A:429 or .A:430 or .A:445 or .A:449 or .A:453 or .A:458 or .A:459 or .A:460 or .A:461 or .A:472 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:484 or .A:528 or .A:538 or .A:539; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP395
4.026
GLU407
4.030
LEU408
3.327
VAL416
3.656
GLN424
4.620
TYR425
3.399
ALA428
3.310
ILE429
3.741
LYS430
3.461
GLU445
3.362
MET449
4.048
SER453
3.624
VAL458
4.456
GLN459
3.446
LEU460
3.972
|
|||||
| Ligand Name: [5-Amino-1-(2-Methylphenyl)-1h-Pyrazol-4-Yl]{3-[1-(Methylsulfonyl)piperidin-4-Yl]phenyl}methanone | Ligand Info | |||||
| Structure Description | Crystal structure of BTK kinase domain complexed with (5-Amino-1-o-tolyl-1H-pyrazol-4-yl)-[3-(1-methanesulfonyl-piperidin-4-yl)-phenyl]-methanone | PDB:3PIZ | ||||
| Method | X-ray diffraction | Resolution | 2.21 Å | Mutation | No | [8] |
| PDB Sequence |
GYGSWEIDPK
400 DLTFLKELGT410 GVVKYGKWRG423 QYDVAIKMIS438 EDEFIEEAKV448 MMNLSHEKLV 458 QLYGVCTKQR468 PIFIITEYMA478 NGCLLNYLRE488 MRHRFQTQQL498 LEMCKDVCEA 508 MEYLESKQFL518 HRDLAARNCL528 VNDQGVVKVS538 DFGLFPVRWS564 PPEVLMYSKF 574 SSKSDIWAFG584 VLMWEIYSLG594 KMPYERFTNS604 ETAEHIAQGL614 RLYRPHLASE 624 KVYTIMYSCW634 HEKADERPTF644 KILLSNILDV654 MDEES
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .03C or .03C2 or .03C3 or :303C;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:416 or .A:428 or .A:429 or .A:430 or .A:445 or .A:449 or .A:458 or .A:472 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:480 or .A:481 or .A:528 or .A:538 or .A:539; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.317
GLY409
4.224
THR410
4.872
VAL416
3.686
ALA428
3.465
ILE429
3.963
LYS430
3.551
GLU445
3.568
MET449
4.048
VAL458
3.649
ILE472
3.962
|
|||||
| Ligand Name: 4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT FRAGMENT LIGAND | PDB:6DI1 | ||||
| Method | X-ray diffraction | Resolution | 1.10 Å | Mutation | No | [27] |
| PDB Sequence |
GLGYGSWEID
398 PKDLTFLKEL408 GTGQFGVVKY418 GKWRGQYDVA428 IKMIKEGSMS438 EDEFIEEAKV 448 MMNLSHEKLV458 QLYGVCTKQR468 PIFIITEYMA478 NGCLLNYLRE488 MRHRFQTQQL 498 LEMCKDVCEA508 MEYLESKQFL518 HRDLAARNCL528 VNDQGVVKVS538 DFGLSRYVLD 548 DEYTSSVGSK558 FPVRWSPPEV568 LMYSKFSSKS578 DIWAFGVLMW588 EIYSLGKMPY 598 ERFTNSETAE608 HIAQGLRLYR618 PHLASEKVYT628 IMYSCWHEKA638 DERPTFKILL 648 SNILDVMDEE658 S
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GJD or .GJD2 or .GJD3 or :3GJD;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:416 or .A:428 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:480 or .A:481 or .A:483 or .A:484 or .A:525 or .A:528; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-[4-(tert-butylcarbamoyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT INHIBITOR | PDB:6DI9 | ||||
| Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | No | [28] |
| PDB Sequence |
YGSWEIDPKD
401 LTFLKELVVK417 YGKWRGQYDV427 AIKMIKEGSM437 SEDEFIEEAK447 VMMNLSHEKL 457 VQLYGVCTKQ467 RPIFIITEYM477 ANGCLLNYLR487 EMRHRFQTQQ497 LLEMCKDVCE 507 AMEYLESKQF517 LHRDLAARNC527 LVNDQGVVKV537 SDFGLSRYVL547 KFPVRWSPPE 567 VLMYSKFSSK577 SDIWAFGVLM587 WEIYSLGKMP597 YERFTNSETA607 EHIAQGLRLY 617 RPHLASEKVY627 TIMYSCWHEK637 ADERPTFKIL647 LSNILDVMDE657 ES |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GJJ or .GJJ2 or .GJJ3 or :3GJJ;style chemicals stick;color identity;select .A:408 or .A:416 or .A:428 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:483 or .A:484 or .A:525 or .A:528; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-(Cyclohexylamino)pyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH FRAGMENT LIGAND | PDB:6DI0 | ||||
| Method | X-ray diffraction | Resolution | 1.30 Å | Mutation | No | [27] |
| PDB Sequence |
GLGYGSWEID
398 PKDLTFLKEL408 GTGQFGVVKY418 GKWRGQYDVA428 IKMIKEGSMS438 EDEFIEEAKV 448 MMNLSHEKLV458 QLYGVCTKQR468 PIFIITEYMA478 NGCLLNYLRE488 MRHRFQTQQL 498 LEMCKDVCEA508 MEYLESKQFL518 HRDLAARNCL528 VNDQGVVKVS538 DFGLSRYVLD 548 DEYTSSVGSK558 FPVRWSPPEV568 LMYSKFSSKS578 DIWAFGVLMW588 EIYSLGKMPY 598 ERFTNSETAE608 HIAQGLRLYR618 PHLASEKVYT628 IMYSCWHEKA638 DERPTFKILL 648 SNILDVMDEE658 S
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GJG or .GJG2 or .GJG3 or :3GJG;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:414 or .A:416 or .A:428 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:480 or .A:481 or .A:528; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (R)-N-Methyl-2-(3-((Quinoxalin-6-Ylamino)methyl)furan-2-Carbonyl)-2,3,4,9-Tetrahydro-1h-Pyrido[3,4-B]indole-3-Carboxamide | Ligand Info | |||||
| Structure Description | Discovery of a potent BTK inhibitor with a novel binding mode using parallel selections with a DNA-encoded chemical library | PDB:5U9D | ||||
| Method | X-ray diffraction | Resolution | 1.33 Å | Mutation | No | [29] |
| PDB Sequence |
GLGYGSWEID
398 PKDLTFLKEL408 GTGQFGVVKY418 GKWRGQYDVA428 IKMIKEGSMS438 EDEFIEEAKV 448 MMNLSHEKLV458 QLYGVCTKQR468 PIFIITEYMA478 NGCLLNYLRE488 MRHRFQTQQL 498 LEMCKDVCEA508 MEYLESKQFL518 HRDLAARNCL528 VNDQGVVKVS538 DFGLSRYVLD 548 DEYTSSVGSK558 FPVRWSPPEV568 LMYSKFSSKS578 DIWAFGVLMW588 EIYSLGKMPY 598 ERFTNSETAE608 HIAQGLRLYR618 PHLASEKVYT628 IMYSCWHEKA638 DERPTFKILL 648 SNILDVMDEE658 S
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .83P or .83P2 or .83P3 or :383P;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:414 or .A:415 or .A:416 or .A:428 or .A:430 or .A:431 or .A:432 or .A:458 or .A:472 or .A:474 or .A:475 or .A:476 or .A:477 or .A:480 or .A:481 or .A:525 or .A:528 or .A:539 or .A:542 or .A:551; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.521
GLY409
3.324
THR410
3.539
GLY411
3.069
GLN412
3.276
PHE413
2.868
GLY414
3.423
VAL415
4.019
VAL416
3.545
ALA428
3.346
LYS430
3.477
MET431
3.698
ILE432
3.761
|
|||||
| Ligand Name: 4-tert-butyl-N-(2-methyl-3-{2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl}phenyl)benzamide | Ligand Info | |||||
| Structure Description | BTK1 SOAKED WITH COMPOUND 5, Y551 IS SEQUESTERED | PDB:7KXM | ||||
| Method | X-ray diffraction | Resolution | 1.33 Å | Mutation | No | [30] |
| PDB Sequence |
GLGYGSWEID
398 PKDLTFLKEL408 GTGQFGVVKY418 GKWRGQYDVA428 IKMIKEGSMS438 EDEFIEEAKV 448 MMNLSHEKLV458 QLYGVCTKQR468 PIFIITEYMA478 NGCLLNYLRE488 MRHRFQTQQL 498 LEMCKDVCEA508 MEYLESKQFL518 HRDLAARNCL528 VNDQGVVKVS538 DFGLSRYVLD 548 DEYTSSVGSK558 FPVRWSPPEV568 LMYSKFSSKS578 DIWAFGVLMW588 EIYSLGKMPY 598 ERFTNSETAE608 HIAQGLRLYR618 PHLASEKVYT628 IMYSCWHEKA638 DERPTFKILL 648 SNILDVMDEE658 S
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X9M or .X9M2 or .X9M3 or :3X9M;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:490 or .A:521 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.539
GLY409
4.076
THR410
3.917
GLY411
3.760
GLN412
3.872
PHE413
3.581
VAL416
3.592
ALA428
3.466
LYS430
2.817
THR474
4.367
GLU475
3.670
TYR476
3.790
MET477
2.772
|
|||||
| Ligand Name: 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide | Ligand Info | |||||
| Structure Description | Co-structure of BTK kinase domain with L-005298385 inhibitor | PDB:6X3P | ||||
| Method | X-ray diffraction | Resolution | 1.34 Å | Mutation | No | [31] |
| PDB Sequence |
SWEIDPKDLT
403 FLKELGTGQF413 GVVKYGKWRG423 QYDVAIKMIK433 EGSMSEDEFI443 EEAKVMMNLS 453 HEKLVQLYGV463 CTKQRPIFII473 TEYMANGCLL483 NYLREMRHRF493 QTQQLLEMCK 503 DVCEAMEYLE513 SKQFLHRDLA523 ARNCLVNDQG533 VVKVSDFGLS543 RYVLDDEYTS 553 SVGSKFPVRW563 SPPEVLMYSK573 FSSKSDIWAF583 GVLMWEIYSL593 GKMPYERFTN 603 SETAEHIAQG613 LRLYRPHLAS623 EKVYTIMYSC633 WHEKADERPT643 FKILLSNILD 653 VMDEES
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UM4 or .UM42 or .UM43 or :3UM4;style chemicals stick;color identity;select .A:395 or .A:397 or .A:408 or .A:409 or .A:410 or .A:411 or .A:416 or .A:421 or .A:425 or .A:426 or .A:427 or .A:428 or .A:430 or .A:442 or .A:445 or .A:446 or .A:449 or .A:450 or .A:451 or .A:452 or .A:453 or .A:458 or .A:459 or .A:460 or .A:461 or .A:463 or .A:472 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:480 or .A:481 or .A:484 or .A:525 or .A:526 or .A:527 or .A:528 or .A:538 or .A:539 or .A:540 or .A:542; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP395
3.587
ILE397
4.063
LEU408
3.594
GLY409
3.897
THR410
3.936
GLY411
3.959
VAL416
3.629
TRP421
3.115
TYR425
3.144
ASP426
4.272
VAL427
3.189
ALA428
3.317
LYS430
3.770
PHE442
3.278
GLU445
4.776
ALA446
3.289
MET449
3.978
MET450
2.966
ASN451
3.253
LEU452
4.206
SER453
3.349
VAL458
4.454
|
|||||
| Ligand Name: 2-(2-Methoxyethoxy)ethanol | Ligand Info | |||||
| Structure Description | Bruton's tyrosine kinase (BTK) with pyridazinone compound 23 | PDB:4RX5 | ||||
| Method | X-ray diffraction | Resolution | 1.36 Å | Mutation | No | [32] |
| PDB Sequence |
SWEIDPKDLT
403 FLKELGTGQF413 GVVKYGKWRG423 QYDVAIKMIK433 EGSMSEDEFI443 EEAKVMMNLS 453 HEKLVQLYGV463 CTKQRPIFII473 TEYMANGCLL483 NYLREMRHRF493 QTQQLLEMCK 503 DVCEAMEYLE513 SKQFLHRDLA523 ARNCLVNDQG533 VVKVSDFGLS543 RYVLDDEYTS 553 SVGSKFPVRW563 SPPEVLMYSK573 FSSKSDIWAF583 GVLMWEIYSL593 GKMPYERFTN 603 SETAEHIAQG613 LRLYRPHLAS623 EKVYTIMYSC633 WHEKADERPT643 FKILLSNILD 653 VMDEN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PG0 or .PG02 or .PG03 or :3PG0;style chemicals stick;color identity;select .A:425 or .A:426 or .A:461; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-(6-Fluoro-2-Methyl-3-{5-[(5-Methyl-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-2-Yl)amino]-6-Oxo-1,6-Dihydropyridazin-3-Yl}phenyl)-1-Benzothiophene-2-Carboxamide | Ligand Info | |||||
| Structure Description | Bruton's tyrosine kinase (BTK) with pyridazinone compound 23 | PDB:4RX5 | ||||
| Method | X-ray diffraction | Resolution | 1.36 Å | Mutation | No | [32] |
| PDB Sequence |
SWEIDPKDLT
403 FLKELGTGQF413 GVVKYGKWRG423 QYDVAIKMIK433 EGSMSEDEFI443 EEAKVMMNLS 453 HEKLVQLYGV463 CTKQRPIFII473 TEYMANGCLL483 NYLREMRHRF493 QTQQLLEMCK 503 DVCEAMEYLE513 SKQFLHRDLA523 ARNCLVNDQG533 VVKVSDFGLS543 RYVLDDEYTS 553 SVGSKFPVRW563 SPPEVLMYSK573 FSSKSDIWAF583 GVLMWEIYSL593 GKMPYERFTN 603 SETAEHIAQG613 LRLYRPHLAS623 EKVYTIMYSC633 WHEKADERPT643 FKILLSNILD 653 VMDEN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3YO or .3YO2 or .3YO3 or :33YO;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:414 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:521 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.624
GLY409
4.327
THR410
3.186
GLY411
2.975
GLN412
3.917
PHE413
3.625
GLY414
4.938
VAL416
3.569
ALA428
3.013
LYS430
3.012
VAL458
4.973
THR474
3.744
GLU475
3.593
TYR476
3.541
|
|||||
| Ligand Name: 6-~{tert}-Butyl-8-Fluoranyl-2-[3-(Hydroxymethyl)-4-[1-Methyl-6-Oxidanylidene-5-(Pyrimidin-4-Ylamino)pyridin-3-Yl]pyridin-2-Yl]phthalazin-1-One | Ligand Info | |||||
| Structure Description | Bruton's tyrosine kinase (BTK) with pyridazinone compound 9 | PDB:5KUP | ||||
| Method | X-ray diffraction | Resolution | 1.39 Å | Mutation | No | [33] |
| PDB Sequence |
SWEIDPKDLT
403 FLKELGTGQF413 GVVKYGKWRG423 QYDVAIKMIK433 EGSMSEDEFI443 EEAKVMMNLS 453 HEKLVQLYGV463 CTKQRPIFII473 TEYMANGCLL483 NYLREMRHRF493 QTQQLLEMCK 503 DVCEAMEYLE513 SKQFLHRDLA523 ARNCLVNDQG533 VVKVSDFGLS543 RYVLDDEYTS 553 SVGSKFPVRW563 SPPEVLMYSK573 FSSKSDIWAF583 GVLMWEIYSL593 GKMPYERFTN 603 SETAEHIAQG613 LRLYRPHLAS623 EKVYTIMYSC633 WHEKADERPT643 FKILLSNILD 653 VMDEN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6XL or .6XL2 or .6XL3 or :36XL;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:521 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.540
GLY409
3.999
THR410
3.691
GLY411
3.454
GLN412
3.939
PHE413
3.267
VAL416
3.435
ALA428
3.503
LYS430
2.885
VAL458
4.215
THR474
3.501
GLU475
3.110
TYR476
3.544
|
|||||
| Ligand Name: 8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)-5,8-dihydropteridine-6,7-dione | Ligand Info | |||||
| Structure Description | BTK in complex with inhibitor 8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)-5,8-dihydropteridine-6,7-dione | PDB:6NFH | ||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | No | [34] |
| PDB Sequence |
GLGYGSWEID
398 PKDLTFLKEL408 GTGQFGVVKY418 GKWRGQYDVA428 IKMIKEGSMS438 EDEFIEEAKV 448 MMNLSHEKLV458 QLYGVCTKQR468 PIFIITEYMA478 NGCLLNYLRE488 MRHRFQTQQL 498 LEMCKDVCEA508 MEYLESKQFL518 HRDLAARNCL528 VNDQGVVKVS538 DFGLSRYVLD 548 DEYTSSVGSK558 FPVRWSPPEV568 LMYSKFSSKS578 DIWAFGVLMW588 EIYSLGKMPY 598 ERFTNSETAE608 HIAQGLRLYR618 PHLASEKVYT628 IMYSCWHEKA638 DERPTFKILL 648 SNILDVMDEE658 S
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KLM or .KLM2 or .KLM3 or :3KLM;style chemicals stick;color identity;select .A:406 or .A:408 or .A:409 or .A:410 or .A:411 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:488 or .A:528 or .A:538 or .A:539; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS406
4.611
LEU408
3.553
GLY409
3.471
THR410
3.696
GLY411
4.585
VAL416
3.684
ALA428
3.358
LYS430
2.505
VAL458
4.729
THR474
2.878
GLU475
3.285
|
|||||
| Ligand Name: 2-(4-phenoxyphenoxy)-6-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT INHIBITOR | PDB:6DI5 | ||||
| Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | No | [28] |
| PDB Sequence |
GLGYGSWEID
398 PKDLTFLKEL408 GTGQFGVVKY418 GKWRGQYDVA428 IKMIKEGSMS438 EDEFIEEAKV 448 MMNLSHEKLV458 QLYGVCTKQR468 PIFIITEYMA478 NGCLLNYLRE488 MRHRFQTQQL 498 LEMCKDVCEA508 MEYLESKQFL518 HRDLAARNCL528 VNDQGVVKVS538 DFGLSRYVLD 548 DEYTSSVGSK558 FPVRWSPPEV568 LMYSKFSSKS578 DIWAFGVLMW588 EIYSLGKMPY 598 ERFTNSETAE608 HIAQGLRLYR618 PHLASEKVYT628 IMYSCWHEKA638 DERPTFKILL 648 SNILDVMDEE658 S
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GJ7 or .GJ72 or .GJ73 or :3GJ7;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:416 or .A:428 or .A:430 or .A:449 or .A:458 or .A:472 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:480 or .A:481 or .A:483 or .A:484 or .A:525 or .A:528 or .A:538 or .A:539 or .A:540 or .A:542; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.825
GLY409
4.225
THR410
4.861
VAL416
3.818
ALA428
3.407
LYS430
3.430
MET449
3.631
VAL458
4.929
ILE472
4.260
THR474
3.511
GLU475
2.994
TYR476
3.586
|
|||||
| Ligand Name: 2-(2-(Hydroxymethyl)-3-(1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-1,6-dihydropyridin-3-yl)phenyl)-6,6-dimethyl-3,4,6,7-tetrahydro-2h-cyclopenta[4,5]thieno[2,3-c]pyridin-1(5h)-one | Ligand Info | |||||
| Structure Description | Bruton's tyrosine kinase (BTK) with compound G-744 | PDB:5VGO | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [35] |
| PDB Sequence |
SWEIDPKDLT
403 FLKELGTGQF413 GVVKYGKWRG423 QYDVAIKMIK433 EGSMSEDEFI443 EEAKVMMNLS 453 HEKLVQLYGV463 CTKQRPIFII473 TEYMANGCLL483 NYLREMRHRF493 QTQQLLEMCK 503 DVCEAMEYLE513 SKQFLHRDLA523 ARNCLVNDQG533 VVKVSDFGLS543 RYVLDDEYTS 553 SVGSKFPVRW563 SPPEVLMYSK573 FSSKSDIWAF583 GVLMWEIYSL593 GKMPYERFTN 603 SETAEHIAQG613 LRLYRPHLAS623 EKVYTIMYSC633 WHEKADERPT643 FKILLSNILD 653 VMDEN
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9B1 or .9B12 or .9B13 or :39B1;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:521 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.563
GLY409
4.066
THR410
3.815
GLY411
3.674
GLN412
3.925
PHE413
3.534
VAL416
3.447
ALA428
3.437
LYS430
2.749
VAL458
4.234
THR474
3.521
GLU475
3.127
TYR476
3.536
|
|||||
| Ligand Name: 4-[8-amino-3-[(2S)-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1,3-thiazol-2-yl)benzamide | Ligand Info | |||||
| Structure Description | BTK kinase domain with inhibitor 1 | PDB:5FBN | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [36] |
| PDB Sequence |
WEIDPKDLTF
404 LKELGTGQFG414 VVKYGKWRGQ424 YDVAIKMIKE434 GSMSEDEFIE444 EAKVMMNLSH 454 EKLVQLYGVC464 TKQRPIFIIT474 EYMANGCLLN484 YLREMRHRFQ494 TQQLLEMCKD 504 VCEAMEYLES514 KQFLHRDLAA524 RNCLVNDQGV534 VKVSDFGLSR544 YVLDSKFPVR 562 WSPPEVLMYS572 KFSSKSDIWA582 FGVLMWEIYS592 LGKMPYERFT602 NSETAEHIAQ 612 GLRLYRPHLA622 SEKVYTIMYS632 CWHEKADERP642 TFKILLSNIL652 DVMDEE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5WE or .5WE2 or .5WE3 or :35WE;style chemicals stick;color identity;select .C:397 or .C:421 or .C:425 or .C:426 or .C:427 or .C:453 or .C:459 or .C:460 or .C:461; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-[8-Azanyl-3-[(3~{r})-1-(3-Methyloxetan-3-Yl)carbonylpiperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide | Ligand Info | |||||
| Structure Description | BTK kinase domain with inhibitor 1 | PDB:5FBN | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [36] |
| PDB Sequence |
WEIDPKDLTF
404 LKELGTGQFG414 VVKYGKWRGQ424 YDVAIKMIKE434 GSMSEDEFIE444 EAKVMMNLSH 454 EKLVQLYGVC464 TKQRPIFIIT474 EYMANGCLLN484 YLREMRHRFQ494 TQQLLEMCKD 504 VCEAMEYLES514 KQFLHRDLAA524 RNCLVNDQGV534 VKVSDFGLSR544 YVLDSKFPVR 562 WSPPEVLMYS572 KFSSKSDIWA582 FGVLMWEIYS592 LGKMPYERFT602 NSETAEHIAQ 612 GLRLYRPHLA622 SEKVYTIMYS632 CWHEKADERP642 TFKILLSNIL652 DVMDEE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5WF or .5WF2 or .5WF3 or :35WF;style chemicals stick;color identity;select .C:408 or .C:409 or .C:410 or .C:411 or .C:416 or .C:428 or .C:430 or .C:442 or .C:446 or .C:449 or .C:450 or .C:458 or .C:460 or .C:463 or .C:472 or .C:474 or .C:475 or .C:476 or .C:477 or .C:478 or .C:480 or .C:481 or .C:484 or .C:528 or .C:538 or .C:539 or .C:540 or .C:542; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.675
GLY409
3.969
THR410
3.708
GLY411
4.085
VAL416
3.725
ALA428
3.321
LYS430
3.403
PHE442
3.160
ALA446
3.736
MET449
2.861
MET450
3.630
VAL458
4.427
LEU460
3.692
VAL463
4.890
|
|||||
| Ligand Name: 3-tert-butyl-N-[(1S)-6-{2-[3-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide | Ligand Info | |||||
| Structure Description | BTK1 SOAKED WITH COMPOUND 25 | PDB:7KXP | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [30] |
| PDB Sequence |
GLGYGSWEID
398 PKDLTFLKEL408 GTGQFGVVKY418 GKWRGQYDVA428 IKMIKEGSMS438 EDEFIEEAKV 448 MMNLSHEKLV458 QLYGVCTKQR468 PIFIITEYMA478 NGCLLNYLRE488 MRHRFQTQQL 498 LEMCKDVCEA508 MEYLESKQFL518 HRDLAARNCL528 VNDQGVVKVS538 DFGLSRYVLD 548 DEYTSSVGSK558 FPVRWSPPEV568 LMYSKFSSKS578 DIWAFGVLMW588 EIYSLGKMPY 598 ERFTNSETAE608 HIAQGLRLYR618 PHLASEKVYT628 IMYSCWHEKA638 DERPTFKILL 648 SNILDVMDEE658 S
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X9V or .X9V2 or .X9V3 or :3X9V;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:521 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.718
GLY409
3.949
THR410
3.773
GLY411
3.574
GLN412
3.816
PHE413
3.416
VAL416
3.631
ALA428
3.450
LYS430
2.969
THR474
4.023
GLU475
3.533
TYR476
3.514
MET477
2.911
|
|||||
| Ligand Name: 4-[8-Azanyl-3-[(3~{r},6~{s})-1-Cyclopropylcarbonyl-6-Methyl-Piperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-3-Fluoranyl-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide | Ligand Info | |||||
| Structure Description | BTK-inhibitor co-structure | PDB:5FBO | ||||
| Method | X-ray diffraction | Resolution | 1.89 Å | Mutation | No | [36] |
| PDB Sequence |
YGSWEIDPKD
401 LTFLKELGTG411 QFGVVKYGKW421 RGQYDVAIKM431 IKEGSMSEDE441 FIEEAKVMMN 451 LSHEKLVQLY461 GVCTKQRPIF471 IITEYMANGC481 LLNYLREMRH491 RFQTQQLLEM 501 CKDVCEAMEY511 LESKQFLHRD521 LAARNCLVND531 QGVVKVSDFG541 LSSKFPVRWS 564 PPEVLMYSKF574 SSKSDIWAFG584 VLMWEIYSLG594 KMPYERFTNS604 ETAEHIAQGL 614 RLYRPHLASE624 KVYTIMYSCW634 HEKADERPTF644 KILLSNILDV654 MDEES |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5WH or .5WH2 or .5WH3 or :35WH;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:413 or .A:416 or .A:428 or .A:429 or .A:430 or .A:432 or .A:437 or .A:445 or .A:446 or .A:449 or .A:458 or .A:472 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:484 or .A:528 or .A:538 or .A:539 or .A:540 or .A:542; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.625
GLY409
4.180
THR410
4.276
GLY411
3.920
PHE413
4.372
VAL416
3.156
ALA428
3.167
ILE429
4.494
LYS430
3.423
ILE432
4.815
MET437
4.090
GLU445
3.106
ALA446
3.698
MET449
3.245
VAL458
4.257
|
|||||
| Ligand Name: 4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-3-methoxy-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide | Ligand Info | |||||
| Structure Description | Co-structure of BTK kinase domain with L-005191930 inhibitor | PDB:6X3O | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [31] |
| PDB Sequence |
WEIDPKDLTF
404 LKELGTGQFG414 VVKYGKWRGQ424 YDVAIKMIKE434 GSMSEDEFIE444 EAKVMMNLSH 454 EKLVQLYGVC464 TKQRPIFIIT474 EYMANGCLLN484 YLREMRHRFQ494 TQQLLEMCKD 504 VCEAMEYLES514 KQFLHRDLAA524 RNCLVNDQGV534 VKVSDFGLSR544 YVLDDEYTSS 554 VGSKFPVRWS564 PPEVLMYSKF574 SSKSDIWAFG584 VLMWEIYSLG594 KMPYERFTNS 604 ETAEHIAQGL614 RLYRPHLASE624 KVYTIMYSCW634 HEKADERPTF644 KILLSNILDV 654 MDEES
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ULY or .ULY2 or .ULY3 or :3ULY;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:416 or .A:428 or .A:429 or .A:430 or .A:442 or .A:445 or .A:446 or .A:449 or .A:450 or .A:458 or .A:460 or .A:472 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:480 or .A:481 or .A:484 or .A:528 or .A:538 or .A:539 or .A:540 or .A:542; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.460
GLY409
3.781
THR410
3.786
GLY411
3.655
VAL416
3.378
ALA428
3.362
ILE429
3.703
LYS430
3.404
PHE442
3.545
GLU445
4.985
ALA446
3.716
MET449
3.528
MET450
4.340
VAL458
4.243
LEU460
3.304
|
|||||
| Ligand Name: 7-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-6-oxo-N-[(1R,2S)-2-(propanoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide | Ligand Info | |||||
| Structure Description | Bruton's tyrosine kinase (BTK) with compound 13 | PDB:8E2M | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [37] |
| PDB Sequence |
GLGYGSWEID
398 PKDLTFLKEL408 GTGQFGVVKY418 GKWRGQYDVA428 IKMIKEGSMS438 EDEFIEEAKV 448 MMNLSHEKLV458 QLYGVCTKQR468 PIFIITEYMA478 NGCLLNYLRE488 MRHRFQTQQL 498 LEMCKDVCEA508 MEYLESKQFL518 HRDLAARNCL528 VNDQGVVKVS538 DFGLSRYVLD 548 DEYTSSVGSK558 FPVRWSPPEV568 LMYSKFSSKS578 DIWAFGVLMW588 EIYSLGKMPY 598 ERFTNSETAE608 HIAQGLRLYR618 PHLASEKVYT628 IMYSCWHEKA638 DERPTFKILL 648 SNILDVMDEE658
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .UB6 or .UB62 or .UB63 or :3UB6;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:414 or .A:416 or .A:428 or .A:429 or .A:430 or .A:442 or .A:449 or .A:458 or .A:459 or .A:460 or .A:472 or .A:473 or .A:474 or .A:475 or .A:476 or .A:477 or .A:480 or .A:481 or .A:483 or .A:484 or .A:525 or .A:528 or .A:537 or .A:538 or .A:539 or .A:540 or .A:542; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
2.729
GLY409
2.678
THR410
2.800
GLY411
3.203
GLY414
4.623
VAL416
2.990
ALA428
3.086
ILE429
3.921
LYS430
3.047
PHE442
4.866
MET449
2.672
VAL458
3.236
GLN459
4.408
LEU460
3.610
ILE472
3.110
ILE473
4.815
|
|||||
| Ligand Name: 2-(4-phenoxyphenoxy)-5-[(3R)-1-propanoylpiperidin-3-yl]pyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | BTK in complex with 18A | PDB:7R60 | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [38] |
| PDB Sequence |
GLGYGSWEID
398 PKDLTFLKEL408 GTGQFGVVKY418 GKWRGQYDVA428 IKMIKEGSMS438 EDEFIEEAKV 448 MMNLSHEKLV458 QLYGVCTKQR468 PIFIITEYMA478 NGCLLNYLRE488 MRHRFQTQQL 498 LEMCKDVCEA508 MEYLESKQFL518 HRDLAARNCL528 VNDQGVVKVS538 DFGLSRYVLD 548 DEYTSSVGSK558 FPVRWSPPEV568 LMYSKFSSKS578 DIWAFGVLMW588 EIYSLGKMPY 598 ERFTNSETAE608 HIAQGLRLYR618 PHLASEKVYT628 IMYSCWHEKA638 DERPTFKILL 648 SNILDVMDEE658 S
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2IE or .2IE2 or .2IE3 or :32IE;style chemicals stick;color identity;select .A:408 or .A:409 or .A:416 or .A:428 or .A:430 or .A:442 or .A:449 or .A:458 or .A:472 or .A:474 or .A:475 or .A:476 or .A:477 or .A:480 or .A:481 or .A:484 or .A:525 or .A:528 or .A:538 or .A:539 or .A:540 or .A:542; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.710
GLY409
4.755
VAL416
3.971
ALA428
3.368
LYS430
3.851
PHE442
4.955
MET449
3.788
VAL458
4.887
ILE472
3.653
THR474
3.491
GLU475
2.968
|
|||||
| Ligand Name: CID 90282962 | Ligand Info | |||||
| Structure Description | Co-structure of BTK kinase domain with L-005085737 inhibitor | PDB:6X3N | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [31] |
| PDB Sequence |
YGSWEIDPKD
401 LTFLKELGTG411 QFGVVKYGKW421 RGQYDVAIKM431 IKEGSMSEDE441 FIEEAKVMMN 451 LSHEKLVQLY461 GVCTKQRPIF471 IITEYMANGC481 LLNYLREMRH491 RFQTQQLLEM 501 CKDVCEAMEY511 LESKQFLHRD521 LAARNCLVND531 QGVVKVSDFG541 LSKFPVRWSP 565 PEVLMYSKFS575 SKSDIWAFGV585 LMWEIYSLGK595 MPYERFTNSE605 TAEHIAQGLR 615 LYRPHLASEK625 VYTIMYSCWH635 EKADERPTFK645 ILLSNILDVM655 DEES |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ULV or .ULV2 or .ULV3 or :3ULV;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:413 or .A:416 or .A:428 or .A:430 or .A:432 or .A:442 or .A:445 or .A:446 or .A:449 or .A:458 or .A:472 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:484 or .A:528 or .A:538 or .A:539 or .A:540 or .A:542; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.688
GLY409
4.024
THR410
4.382
GLY411
4.149
PHE413
4.643
VAL416
3.764
ALA428
3.149
LYS430
3.562
ILE432
3.064
PHE442
4.747
GLU445
3.222
ALA446
4.588
MET449
3.013
VAL458
4.350
ILE472
3.359
|
|||||
| Ligand Name: 6-((S)-3-Acryloylamino-pyrrolidin-1-yl)-2-(4-phenoxy-phenoxy)-nicotinamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH FRAGMENT LIGAND | PDB:6DI3 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [28] |
| PDB Sequence |
GSWEIDPKDL
402 TFLKELGQFG414 VVKYGKWRGQ424 YDVAIKMIKE434 GSMSEDEFIE444 EAKVMMNLSH 454 EKLVQLYGVC464 TKQRPIFIIT474 EYMANGCLLN484 YLREMRHRFQ494 TQQLLEMCKD 504 VCEAMEYLES514 KQFLHRDLAA524 RNCLVNDQGV534 VKVSDFGLSR544 YVLSKFPVRW 563 SPPEVLMYSK573 FSSKSDIWAF583 GVLMWEIYSL593 GKMPYERFTN603 SETAEHIAQG 613 LRLYRPHLAS623 EKVYTIMYSC633 WHEKADERPT643 FKILLSNILD653 VMDEES |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GJA or .GJA2 or .GJA3 or :3GJA;style chemicals stick;color identity;select .A:408 or .A:409 or .A:416 or .A:428 or .A:430 or .A:449 or .A:458 or .A:472 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:480 or .A:481 or .A:483 or .A:484 or .A:525 or .A:528 or .A:538 or .A:539 or .A:540 or .A:542; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
4.060
GLY409
4.643
VAL416
3.556
ALA428
3.367
LYS430
3.406
MET449
3.518
VAL458
4.760
ILE472
4.019
THR474
3.310
GLU475
2.850
TYR476
3.531
MET477
2.622
|
|||||
| Ligand Name: N-[3-[2-amino-3-(4-phenoxyphenyl)pyridin-4-yl]oxyphenyl]propanamide | Ligand Info | |||||
| Structure Description | Discovery of affinity-based probes for Btk occupancy assay | PDB:6N9P | ||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | No | [39] |
| PDB Sequence |
GLGYGSWEID
398 PKDLTFLKEL408 GTGQFGVVKY418 GKWRGQYDVA428 IKMIKEGSMS438 EDEFIEEAKV 448 MMNLSHEKLV458 QLYGVCTKQR468 PIFIITEYMA478 NGCLLNYLRE488 MRHRFQTQQL 498 LEMCKDVCEA508 MEYLESKQFL518 HRDLAARNCL528 VNDQGVVKVS538 DFGLSRYVLD 548 DEYTSSVGSK558 FPVRWSPPEV568 LMYSKFSSKS578 DIWAFGVLMW588 EIYSLGKMPY 598 ERFTNSETAE608 HIAQGLRLYR618 PHLASEKVYT628 IMYSCWHEKA638 DERPTFKILL 648 SNILDVMDEE658 S
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KHD or .KHD2 or .KHD3 or :3KHD;style chemicals stick;color identity;select .A:408 or .A:409 or .A:416 or .A:428 or .A:430 or .A:449 or .A:458 or .A:472 or .A:474 or .A:475 or .A:476 or .A:477 or .A:480 or .A:481 or .A:483 or .A:484 or .A:525 or .A:528 or .A:538 or .A:539 or .A:540 or .A:542; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.597
GLY409
4.121
VAL416
3.628
ALA428
3.206
LYS430
3.734
MET449
3.463
VAL458
4.289
ILE472
4.142
THR474
2.997
GLU475
2.985
TYR476
4.291
|
|||||
| Ligand Name: 3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide | Ligand Info | |||||
| Structure Description | BTK1 SOAKED WITH COMPOUND 30 | PDB:7KXQ | ||||
| Method | X-ray diffraction | Resolution | 1.38 Å | Mutation | No | [30] |
| PDB Sequence |
LGYGSWEIDP
399 KDLTFLKELG409 TGQFGVVKYG419 KWRGQYDVAI429 KMIKEGSMSE439 DEFIEEAKVM 449 MNLSHEKLVQ459 LYGVCTKQRP469 IFIITEYMAN479 GCLLNYLREM489 RHRFQTQQLL 499 EMCKDVCEAM509 EYLESKQFLH519 RDLAARNCLV529 NDQGVVKVSD539 FGLSRYVLDD 549 EYTSSVGSKF559 PVRWSPPEVL569 MYSKFSSKSD579 IWAFGVLMWE589 IYSLGKMPYE 599 RFTNSETAEH609 IAQGLRLYRP619 HLASEKVYTI629 MYSCWHEKAD639 ERPTFKILLS 649 NILDVMDEES659
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X9Y or .X9Y2 or .X9Y3 or :3X9Y;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:521 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.657
GLY409
3.690
THR410
3.559
GLY411
3.721
GLN412
3.650
PHE413
3.372
VAL416
3.628
ALA428
3.431
LYS430
2.854
THR474
4.302
GLU475
3.313
TYR476
3.355
MET477
2.815
|
|||||
| Ligand Name: 4-Aminocinnoline-3-carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Bruton's Tyrosine Kinase bound to a Cinnoline Fragment | PDB:4ZLY | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [20] |
| PDB Sequence |
GLGYGSWEID
398 PKDLTFLKEL408 GTGQFGVVKY418 GKWRGQYDVA428 IKMIKEGSMS438 EDEFIEEAKV 448 MMNLSHEKLV458 QLYGVCTKQR468 PIFIITEYMA478 NGCLLNYLRE488 MRHRFQTQQL 498 LEMCKDVCEA508 MEYLESKQFL518 HRDLAARNCL528 VNDQGVVKVS538 DFGLSRYVLD 548 DEYTSSVGSK558 FPVRWSPPEV568 LMYSKFSSKS578 DIWAFGVLMW588 EIYSLGKMPY 598 ERFTNSETAE608 HIAQGLRLYR618 PHLASEKVYT628 IMYSCWHEKA638 DERPTFKILL 648 SNILDVMDEE658
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4RU or .4RU2 or .4RU3 or :34RU;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:416 or .A:428 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:480 or .A:481 or .A:528; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Amino-8-(4-Methylpyridin-3-Yl)cinnoline-3-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal Structure of Bruton's Tyrosine Kinase in complex with a substituted Cinnoline | PDB:4ZLZ | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [20] |
| PDB Sequence |
GLGYGSWEID
398 PKDLTFLKEL408 GTGQFGVVKY418 GKWRGQYDVA428 IKMIKEGSMS438 EDEFIEEAKV 448 MMNLSHEKLV458 QLYGVCTKQR468 PIFIITEYMA478 NGCLLNYLRE488 MRHRFQTQQL 498 LEMCKDVCEA508 MEYLESKQFL518 HRDLAARNCL528 VNDQGVVKVS538 DFGLSRYVLD 548 DEYTSSVGSK558 FPVRWSPPEV568 LMYSKFSSKS578 DIWAFGVLMW588 EIYSLGKMPY 598 ERFTNSETAE608 HIAQGLRLYR618 PHLASEKVYT628 IMYSCWHEKA638 DERPTFKILL 648 SNILDVMDEE658
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4RV or .4RV2 or .4RV3 or :34RV;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:414 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:480 or .A:481 or .A:525 or .A:526 or .A:527 or .A:528 or .A:538 or .A:539; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.587
GLY409
3.972
THR410
3.573
GLY411
3.721
GLN412
4.566
GLY414
4.601
VAL416
3.500
ALA428
3.119
LYS430
3.832
VAL458
4.733
THR474
3.436
GLU475
2.859
|
|||||
| Ligand Name: (7S)-2-(4-phenoxyphenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide | Ligand Info | |||||
| Structure Description | Co-crystal structure of BTK kinase domain with Zanubrutinib | PDB:6J6M | ||||
| Method | X-ray diffraction | Resolution | 1.25 Å | Mutation | No | [40] |
| PDB Sequence |
GSWEIDPKDL
402 TFLKELGTGQ412 FGVVKYGKWR422 GQYDVAIKMI432 KEGSMSEDEF442 IEEAKVMMNL 452 SHEKLVQLYG462 VCTKQRPIFI472 ITEYMANGCL482 LNYLREMRHR492 FQTQQLLEMC 502 KDVCEAMEYL512 ESKQFLHRDL522 AARNCLVNDQ532 GVVKVSDFGL542 SRYVLDDEYT 552 SSVGSKFPVR562 WSPPEVLMYS572 KFSSKSDIWA582 FGVLMWEIYS592 LGKMPYERFT 602 NSETAEHIAQ612 GLRLYRPHLA622 SEKVYTIMYS632 CWHEKADERP642 TFKILLSNIL 652 DVMDEES
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BA0 or .BA02 or .BA03 or :3BA0;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:416 or .A:428 or .A:430 or .A:449 or .A:458 or .A:472 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:480 or .A:481 or .A:483 or .A:484 or .A:525 or .A:528 or .A:538 or .A:539 or .A:540 or .A:542; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.673
GLY409
4.610
THR410
3.938
VAL416
3.587
ALA428
3.349
LYS430
3.291
MET449
3.500
VAL458
4.129
ILE472
3.754
THR474
3.164
GLU475
2.809
TYR476
3.648
|
|||||
| Ligand Name: 4-[(3S)-3-[[(E)-but-2-enoyl]amino]piperidin-1-yl]-5-fluoro-2,3-dimethyl-1H-indole-7-carboxamide | Ligand Info | |||||
| Structure Description | BTK In Complex With Inhibitor | PDB:6O8I | ||||
| Method | X-ray diffraction | Resolution | 1.42 Å | Mutation | No | [41] |
| PDB Sequence |
GYGSWEIDPK
400 DLTFLKELGT410 GQFGVVKYGK420 WRGQYDVAIK430 MIKFIEEAKV448 MMNLSHEKLV 458 QLYGVCTKQR468 PIFIITEYMA478 NGCLLNYLRE488 MRHRFQTQQL498 LEMCKDVCEA 508 MEYLESKQFL518 HRDLAARNCL528 VNDQGVVKVS538 DFGLSRYVLD548 DEYTSSVGSK 558 FPVRWSPPEV568 LMYSKFSSKS578 DIWAFGVLMW588 EIYSLGKMPY598 ERFTNSETAE 608 HIAQGLRLYR618 PHLASEKVYT628 IMYSCWHEKA638 DERPTFKILL648 SNILDVMDEE 658
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .LTJ or .LTJ2 or .LTJ3 or :3LTJ;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:416 or .A:428 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:483 or .A:484 or .A:525 or .A:528 or .A:546 or .A:547 or .A:548; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.777
GLY409
3.777
THR410
4.930
VAL416
3.780
ALA428
3.426
VAL458
4.308
THR474
3.485
GLU475
2.943
TYR476
3.397
MET477
2.729
ALA478
3.577
|
|||||
| Ligand Name: (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide | Ligand Info | |||||
| Structure Description | Bruton's tyrosine kinase in complex with compound 45 | PDB:7N4Q | ||||
| Method | X-ray diffraction | Resolution | 1.50 Å | Mutation | No | [42] |
| PDB Sequence |
YGSWEIDPKD
401 LTFLKELGTG411 QFGVVKYGKW421 RGQYDVAIKM431 IKEGSMSEDE441 FIEEAKVMMN 451 LSHEKLVQLY461 GVCTKQRPIF471 IITEYMANGC481 LLNYLREMRH491 RFQTQQLLEM 501 CKDVCEAMEY511 LESKQFLHRD521 LAARNCLVND531 QGVVKVSDFG541 LSRYVLDGSK 558 FPVRWSPPEV568 LMYSKFSSKS578 DIWAFGVLMW588 EIYSLGKMPY598 ERFTNSETAE 608 HIAQGLRLYR618 PHLASEKVYT628 IMYSCWHEKA638 DERPTFKILL648 SNILDVMDEE 658
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0B9 or .0B92 or .0B93 or :30B9;style chemicals stick;color identity;select .A:408 or .A:409 or .A:413 or .A:414 or .A:415 or .A:416 or .A:428 or .A:430 or .A:431 or .A:432 or .A:437 or .A:458 or .A:472 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:480 or .A:525 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.614
GLY409
3.848
PHE413
3.426
GLY414
3.087
VAL415
3.396
VAL416
3.418
ALA428
3.251
LYS430
2.795
MET431
4.433
ILE432
4.317
MET437
4.206
VAL458
4.788
ILE472
3.492
|
|||||
| Ligand Name: N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide | Ligand Info | |||||
| Structure Description | Bruton's tyrosine kinase in complex with compound 21 | PDB:7N4R | ||||
| Method | X-ray diffraction | Resolution | 1.62 Å | Mutation | No | [42] |
| PDB Sequence |
GSWEIDPKDL
402 TFLKELGTGQ412 FGVVKYGKWR422 GQYDVAIKMI432 KEGSMSEDEF442 IEEAKVMMNL 452 SHEKLVQLYG462 VCTKQRPIFI472 ITEYMANGCL482 LNYLREMRHR492 FQTQQLLEMC 502 KDVCEAMEYL512 ESKQFLHRDL522 AARNCLVNDQ532 GVVKVSDFGL542 SRYVLDKFPV 561 RWSPPEVLMY571 SKFSSKSDIW581 AFGVLMWEIY591 SLGKMPYERF601 TNSETAEHIA 611 QGLRLYRPHL621 ASEKVYTIMY631 SCWHEKADER641 PTFKILLSNI651 LDVMDEE |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0BG or .0BG2 or .0BG3 or :30BG;style chemicals stick;color identity;select .A:408 or .A:413 or .A:414 or .A:415 or .A:416 or .A:428 or .A:430 or .A:431 or .A:432 or .A:437 or .A:458 or .A:472 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:480 or .A:528 or .A:538 or .A:539 or .A:542; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.686
PHE413
3.598
GLY414
3.846
VAL415
4.495
VAL416
3.612
ALA428
3.241
LYS430
2.753
MET431
3.871
ILE432
4.112
MET437
4.133
VAL458
4.649
|
|||||
| Ligand Name: (3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one | Ligand Info | |||||
| Structure Description | Bruton's tyrosine kinase in complex with compound 65 | PDB:7N4S | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | No | [42] |
| PDB Sequence |
SWEIDPKDLT
403 FLKELGTGQF413 GVVKYGKWRG423 QYDVAIKMIK433 EGSMSEDEFI443 EEAKVMMNLS 453 HEKLVQLYGV463 CTKQRPIFII473 TEYMANGCLL483 NYLREMRHRF493 QTQQLLEMCK 503 DVCEAMEYLE513 SKQFLHRDLA523 ARNCLVNDQG533 VVKVSDFGLS543 RYVLDSKFPV 561 RWSPPEVLMY571 SKFSSKSDIW581 AFGVLMWEIY591 SLGKMPYERF601 TNSETAEHIA 611 QGLRLYRPHL621 ASEKVYTIMY631 SCWHEKADER641 PTFKILLSNI651 LDVMDEE |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0B0 or .0B02 or .0B03 or :30B0;style chemicals stick;color identity;select .A:408 or .A:409 or .A:413 or .A:414 or .A:416 or .A:428 or .A:430 or .A:431 or .A:432 or .A:458 or .A:472 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:480 or .A:481 or .A:525 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.529
GLY409
3.817
PHE413
3.745
GLY414
4.521
VAL416
3.482
ALA428
3.243
LYS430
2.979
MET431
4.946
ILE432
3.198
VAL458
4.809
ILE472
4.210
THR474
3.466
|
|||||
| Ligand Name: 3-tert-butyl-N-({2-fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl}methyl)-1,2,4-oxadiazole-5-carboxamide | Ligand Info | |||||
| Structure Description | BTK1 SOAKED WITH COMPOUND 5, Y551 IS SEQUESTERED | PDB:7KXL | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | No | [30] |
| PDB Sequence |
YGSWEIDPKD
401 LTFLKELGTG411 QFGVVKYGKW421 RGQYDVAIKM431 IKEGSMSEDE441 FIEEAKVMMN 451 LSHEKLVQLY461 GVCTKQRPIF471 IITEYMANGC481 LLNYLREMRH491 RFQTQQLLEM 501 CKDVCEAMEY511 LESKQFLHRD521 LAARNCLVND531 QGVVKVSDFG541 LSRYVLDDEY 551 TSSVGSKFPV561 RWSPPEVLMY571 SKFSSKSDIW581 AFGVLMWEIY591 SLGKMPYERF 601 TNSETAEHIA611 QGLRLYRPHL621 ASEKVYTIMY631 SCWHEKADER641 PTFKILLSNI 651 LDVMDEE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X9J or .X9J2 or .X9J3 or :3X9J;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:521 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.361
GLY409
3.459
THR410
3.685
GLY411
3.671
GLN412
3.609
PHE413
3.272
VAL416
3.500
ALA428
3.423
LYS430
3.196
VAL458
4.861
THR474
4.115
GLU475
3.320
TYR476
3.823
MET477
2.647
|
|||||
| Ligand Name: N-[3-[(2,6-dimethylphenyl)methylimino]-7-methoxy-2H-indeno[1,2-c]pyrazol-6-yl]methanesulfonamide | Ligand Info | |||||
| Structure Description | BTK in complex with inhibitor N-(3-{[(2,6-dimethylphenyl)methyl]amino}-7-methoxyindeno[1,2-c]pyrazol-6-yl)methanesulfonamide | PDB:6NFI | ||||
| Method | X-ray diffraction | Resolution | 2.41 Å | Mutation | No | [34] |
| PDB Sequence |
YGSWEIDPKD
401 LTFLKELGTV415 VKYGKWRGQY425 DVAIKMISMS438 EDEFIEEAKV448 MMNLSHEKLV 458 QLYGVCTKQI470 FIITEYMANG480 CLLNYLREMR490 HRFQTQQLLE500 MCKDVCEAME 510 YLESKQFLHR520 DLAARNCLVN530 DQGVVKVSDF540 GKFPVRWSPP566 EVLMYSKFSS 576 KSDIWAFGVL586 MWEIYSLGKM596 PYERFTNSET606 AEHIAQGLRL616 YRPHLASEKV 626 YTIMYSCWHE636 KADERPTFKI646 LLSNILDVMD656 EES
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KLP or .KLP2 or .KLP3 or :3KLP;style chemicals stick;color identity;select .A:408 or .A:409 or .A:416 or .A:428 or .A:429 or .A:430 or .A:449 or .A:458 or .A:472 or .A:473 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:484 or .A:528 or .A:538 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.395
GLY409
3.938
VAL416
3.975
ALA428
3.192
ILE429
3.952
LYS430
3.668
MET449
4.252
VAL458
4.284
ILE472
3.501
ILE473
4.980
THR474
3.051
|
|||||
| Ligand Name: N-[3-(4-amino-6-{[4-(morpholine-4-carbonyl)phenyl]amino}-1,3,5-triazin-2-yl)-2-methylphenyl]-4-tert-butylbenzamide | Ligand Info | |||||
| Structure Description | Crystal structure of bruton's tyrosine kinase in complex with inhibitor 2e | PDB:5ZZ4 | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [43] |
| PDB Sequence |
WEIDPKDLTF
404 LKELGTGQFG414 VVKYGKWRGQ424 YDVAIKMIKE434 GSMSEDEFIE444 EAKVMMNLSH 454 EKLVQLYGVC464 TKQRPIFIIT474 EYMANGCLLN484 YLREMRHRFQ494 TQQLLEMCKD 504 VCEAMEYLES514 KQFLHRDLAA524 RNCLVNDQGV534 VKVSDFGLSR544 YVLDDEYTSS 554 VGSKFPVRWS564 PPEVLMYSKF574 SSKSDIWAFG584 VLMWEIYSLG594 KMPYERFTNS 604 ETAEHIAQGL614 RLYRPHLASE624 KVYTIMYSCW634 HEKADERPTF644 KILLSNILDV 654 M
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9M3 or .9M32 or .9M33 or :39M3;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:414 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:519 or .A:521 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.544
GLY409
4.403
THR410
3.816
GLY411
3.267
GLN412
3.729
PHE413
4.002
GLY414
4.686
VAL416
3.437
ALA428
3.336
LYS430
3.165
VAL458
4.093
THR474
3.738
GLU475
3.024
TYR476
3.643
|
|||||
| Ligand Name: 3-tert-butyl-N-[(1S)-6-{2-[5-methyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide | Ligand Info | |||||
| Structure Description | BTK1 SOAKED WITH COMPOUND 26 | PDB:7KXN | ||||
| Method | X-ray diffraction | Resolution | 1.34 Å | Mutation | No | [30] |
| PDB Sequence |
SWEIDPKDLT
403 FLKELGTGQF413 GVVKYGKWRG423 QYDVAIKMIK433 EGSMSEDEFI443 EEAKVMMNLS 453 HEKLVQLYGV463 CTKQRPIFII473 TEYMANGCLL483 NYLREMRHRF493 QTQQLLEMCK 503 DVCEAMEYLE513 SKQFLHRDLA523 ARNCLVNDQG533 VVKVSDFGLS543 RYVLDDEYTS 553 SVGSKFPVRW563 SPPEVLMYSK573 FSSKSDIWAF583 GVLMWEIYSL593 GKMPYERFTN 603 SETAEHIAQG613 LRLYRPHLAS623 EKVYTIMYSC633 WHEKADERPT643 FKILLSNILD 653 VMDEES
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X9P or .X9P2 or .X9P3 or :3X9P;style chemicals stick;color identity;select .A:406 or .A:407 or .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:414 or .A:416 or .A:428 or .A:430 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:521 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS406
4.662
GLU407
4.875
LEU408
3.477
GLY409
3.844
THR410
3.714
GLY411
3.534
GLN412
3.749
PHE413
3.375
GLY414
4.922
VAL416
3.575
ALA428
3.322
LYS430
3.080
THR474
4.020
GLU475
3.327
TYR476
3.632
|
|||||
| Ligand Name: 1-~{tert}-butyl-~{N}-[(5~{R})-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,3-triazole-4-carboxamide | Ligand Info | |||||
| Structure Description | Bruton's tyrosine kinase in complex with compound 51 | PDB:7LTZ | ||||
| Method | X-ray diffraction | Resolution | 1.53 Å | Mutation | No | [44] |
| PDB Sequence |
SWEIDPKDLT
403 FLKELGTGQF413 GVVKYGKWRG423 QYDVAIKMIK433 EGSMSEDEFI443 EEAKVMMNLS 453 HEKLVQLYGV463 CTKQRPIFII473 TEYMANGCLL483 NYLREMRHRF493 QTQQLLEMCK 503 DVCEAMEYLE513 SKQFLHRDLA523 ARNCLVNDQG533 VVKVSDFGLS543 RYVLDDEYTS 553 SVGSKFPVRW563 SPPEVLMYSK573 FSSKSDIWAF583 GVLMWEIYSL593 GKMPYERFTN 603 SETAEHIAQG613 LRLYRPHLAS623 EKVYTIMYSC633 WHEKADERPT643 FKILLSNILD 653 VMDEE
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YDA or .YDA2 or .YDA3 or :3YDA;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:484 or .A:521 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.165
GLY409
3.616
THR410
3.517
GLY411
3.827
GLN412
4.335
PHE413
3.324
VAL416
3.687
ALA428
3.384
LYS430
3.005
THR474
4.199
GLU475
3.351
TYR476
3.542
MET477
2.816
ALA478
3.695
|
|||||
| Ligand Name: N-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-yloxyazetidine-1-carboxamide | Ligand Info | |||||
| Structure Description | Bruton's tyrosine kinase in complex with compound 23 | PDB:7LTY | ||||
| Method | X-ray diffraction | Resolution | 1.69 Å | Mutation | No | [44] |
| PDB Sequence |
GSWEIDPKDL
402 TFLKELGTGQ412 FGVVKYGKWR422 GQYDVAIKMI432 KEGSMSEDEF442 IEEAKVMMNL 452 SHEKLVQLYG462 VCTKQRPIFI472 ITEYMANGCL482 LNYLREMRHR492 FQTQQLLEMC 502 KDVCEAMEYL512 ESKQFLHRDL522 AARNCLVNDQ532 GVVKVSDFGL542 SRYVLFPVRW 563 SPPEVLMYSK573 FSSKSDIWAF583 GVLMWEIYSL593 GKMPYERFTN603 SETAEHIAQG 613 LRLYRPHLAS623 EKVYTIMYSC633 WHEKADERPT643 FKILLSNILD653 VMDEE |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .YD7 or .YD72 or .YD73 or :3YD7;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:521 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.434
GLY409
3.715
THR410
3.574
GLY411
3.878
GLN412
4.429
PHE413
3.640
VAL416
3.534
ALA428
3.462
LYS430
2.897
VAL458
4.929
THR474
4.228
GLU475
3.352
TYR476
3.391
|
|||||
| Ligand Name: 3-tert-butyl-N-[(1R)-6-{2-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide | Ligand Info | |||||
| Structure Description | BTK1 SOAKED WITH COMPOUND 24 | PDB:7KXO | ||||
| Method | X-ray diffraction | Resolution | 1.94 Å | Mutation | No | [30] |
| PDB Sequence |
WEIDPKDLTF
404 LKELGTGQFG414 VVKYGKWRGQ424 YDVAIKMIKE434 GSMSEDEFIE444 EAKVMMNLSH 454 EKLVQLYGVC464 TKQRPIFIIT474 EYMANGCLLN484 YLREMRHRFQ494 TQQLLEMCKD 504 VCEAMEYLES514 KQFLHRDLAA524 RNCLVNDQGV534 VKVSDFGLSR544 YVLDDEYTSS 554 VGSKFPVRWS564 PPEVLMYSKF574 SSKSDIWAFG584 VLMWEIYSLG594 KMPYERFTNS 604 ETAEHIAQGL614 RLYRPHLASE624 KVYTIMYSCW634 HEKADERPTF644 KILLSNILDV 654 MDEES
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .X9S or .X9S2 or .X9S3 or :3X9S;style chemicals stick;color identity;select .A:407 or .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:521 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU407
4.942
LEU408
3.372
GLY409
3.719
THR410
3.574
GLY411
3.951
GLN412
3.659
PHE413
3.292
VAL416
3.564
ALA428
3.254
LYS430
2.770
THR474
3.984
GLU475
3.371
TYR476
3.668
MET477
2.824
|
|||||
| Ligand Name: 4-[2-Fluoro-3-(4-Oxoquinazolin-3(4h)-Yl)phenyl]-7-(2-Hydroxypropan-2-Yl)-9h-Carbazole-1-Carboxamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BRUTON AGAMMAGLOBULINEMIA TYROSINE KINASE COMPLEXED WITH 4-[2-FLUORO-3-(4-OXO -3,4-DIHYDROQUINAZOLIN-3-YL)PHENYL]-7-(2-HYDROXYPROPAN-2-Y L)-9H-CARBAZOLE-1-CARBOXAMIDE | PDB:5JRS | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | No | [45] |
| PDB Sequence |
MEIDPKDLTF
404 LKELGTGQFG414 VVKYGKWRGQ424 YDVAIKMIKE434 GSMSEDEFIE444 EAKVMMNLSH 454 EKLVQLYGVC464 TKQRPIFIIT474 EYMANGCLLN484 YLREFQTQQL498 LEMCKDVCEA 508 MEYLESKQFL518 HRDLAARNCL528 VNDQGVVKVS538 DFGLSRYVLD548 DEYTSSVGSK 558 FPVRWSPPEV568 LMYSKFSSKS578 DIWAFGVLMW588 EIYSLGKMPY598 ERFTNSETAE 608 HIAQGLRLYR618 PHLASEKVYT628 IMYSCWHEKA638 DERPTFKILL648 SNILDVMD |
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .6MV or .6MV2 or .6MV3 or :36MV;style chemicals stick;color identity;select .A:406 or .A:408 or .A:409 or .A:410 or .A:411 or .A:414 or .A:415 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:483 or .A:484 or .A:487 or .A:525 or .A:528 or .A:538; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS406
2.690
LEU408
2.468
GLY409
2.739
THR410
2.618
GLY411
3.366
GLY414
4.924
VAL415
4.932
VAL416
2.031
ALA428
2.601
LYS430
4.040
VAL458
2.998
THR474
2.550
GLU475
1.927
|
|||||
| Ligand Name: 6-{(3r)-3-[(4-Tert-Butylbenzoyl)amino]piperidin-1-Yl}-2-{[4-(Morpholin-4-Ylcarbonyl)phenyl]amino}pyridine-3-Carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of bruton agammaglobulinemia tyrosine kinase complexed with BMS-824171 AKA 6-[(3R)-3-(4-tert-bu tylbenzamido)piperidin-1-yl]-2-{[4-(morpholine-4-carbonyl) phenyl]amino}pyridine-3-carboxamide | PDB:5BPY | ||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | No | [19] |
| PDB Sequence |
MEIDPKDLTF
404 LKELGTGQFG414 VVKYGKWRGQ424 YDVAIKMIKE434 GSMSEDEFIE444 EAKVMMNLSH 454 EKLVQLYGVC464 TKQRPIFIIT474 EYMANGCLLN484 YLREMRHRFQ494 TQQLLEMCKD 504 VCEAMEYLES514 KQFLHRDLAA524 RNCLVNDQGV534 VKVSDFGLSR544 YVLDDEYTSS 554 VGSKFPVRWS564 PPEVLMYSKF574 SSKSDIWAFG584 VLMWEIYSLG594 KMPYERFTNS 604 ETAEHIAQGL614 RLYRPHLASE624 KVYTIMYSCW634 HEKADERPTF644 KILLSNILDV 654 MDE
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4UQ or .4UQ2 or .4UQ3 or :34UQ;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:484 or .A:525 or .A:528; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-~{tert}-butyl-~{N}-[2-methyl-3-[6-[4-(4-methylpiperazin-1-yl)carbonylphenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide | Ligand Info | |||||
| Structure Description | BTK in complex with an inhibitor | PDB:6S90 | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [46] |
| PDB Sequence |
WEIDPKDLTF
404 LKELGTGQFG414 VVKYGKWRGQ424 YDVAIKMIKE434 GSMSEDEFIE444 EAKVMMNLSH 454 EKLVQLYGVC464 TKQRPIFIIT474 EYMANGCLLN484 YLREMRHRFQ494 TQQLLEMCKD 504 VCEAMEYLES514 KQFLHRDLAA524 RNCLVNDQGV534 VKVSDFGLSR544 YVLDDEYTSS 554 VGSKFPVRWS564 PPEVLMYSKF574 SSKSDIWAFG584 VLMWEIYSLG594 KMPYERFTNS 604 ETAEHIAQGL614 RLYRPHLASE624 KVYTIMYSCW634 HEKADERPTF644 KILLSNILDV 654 MD
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .L0Z or .L0Z2 or .L0Z3 or :3L0Z;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:521 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU408
3.329
GLY409
4.581
THR410
3.792
GLY411
4.031
GLN412
3.864
PHE413
3.649
VAL416
3.499
ALA428
3.431
LYS430
3.008
THR474
4.292
GLU475
3.607
TYR476
3.459
MET477
2.758
|
|||||
| Ligand Name: N-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]propanamide | Ligand Info | |||||
| Structure Description | The structure of human BTK kinase domain in complex with a covalent inhibitor | PDB:5XYZ | ||||
| Method | X-ray diffraction | Resolution | 2.64 Å | Mutation | No | [47] |
| PDB Sequence |
SWEIDPKDLT
403 FLKELVKYGK420 WRGQYDVAIK430 MIKMSDEEEA446 KVMMNLSHEK456 LVQLYGVCTK 466 QRPIFIITEY476 MANGCLLNYL486 RERFQTQQLL499 EMCKDVCEAM509 EYLESKQFLH 519 RDLAARNCLV529 NDQGVVKVSD539 FGLSRFPVRW563 SPPEVLMFSS576 KSDIWAFGVL 586 MWEIYSLGKM596 PYERFTNSET606 AEHIAQGLRL616 YRPHLASEKV626 YTIMYSCWHE 636 KADERPTFKI646 LLSNILDVMD656
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GYL or .GYL2 or .GYL3 or :3GYL;style chemicals stick;color identity;select .A:408 or .A:416 or .A:428 or .A:429 or .A:430 or .A:449 or .A:458 or .A:472 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:480 or .A:481 or .A:484 or .A:528 or .A:538 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-tert-butyl-N-[2-methyl-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]benzamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BRUTON'S TYROSINE KINASE IN COMPLEX WITH INHIBITOR CGI2815 | PDB:6AUB | ||||
| Method | X-ray diffraction | Resolution | 1.65 Å | Mutation | No | [48] |
| PDB Sequence |
WEIDPKDLTF
404 LKELGTGQFG414 VVKYGKWRGQ424 YDVAIKMIKE434 GSMSEDEFIE444 EAKVMMNLSH 454 EKLVQLYGVC464 TKQRPIFIIT474 EYMANGCLLN484 YLREMRHRFQ494 TQQLLEMCKD 504 VCEAMEYLES514 KQFLHRDLAA524 RNCLVNDQGV534 VKVSDFGLSR544 YVLDDEYTSS 554 VGSKFPVRWS564 PPEVLMYSKF574 SSKSDIWAFG584 VLMWEIYSLG594 KMPYERFTNS 604 ETAEHIAQGL614 RLYRPHLASE624 KVYTIMYSCW634 HEKADERPTF644 KILLSNILDV 654 MDEN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BXM or .BXM2 or .BXM3 or :3BXM;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:521 or .A:526 or .A:528 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU408
3.660
GLY409
3.985
THR410
3.732
GLY411
3.660
GLN412
3.799
PHE413
3.683
VAL416
3.572
ALA428
3.399
LYS430
2.702
VAL458
4.210
THR474
3.291
GLU475
2.962
TYR476
3.368
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| Ligand Name: 4-Tert-Butyl-N-[2-Methyl-3-(6-{[4-(Morpholin-4-Ylcarbonyl)phenyl]amino}-7h-Purin-2-Yl)phenyl]benzamide | Ligand Info | |||||
| Structure Description | Crystal structure of Bruton agammaglobulinemia tyrosine kinase complexed with BMS-809959 aka 4-tert-butyl-n-[2-me thyl-3-(6-{[4-(morpholine-4-carbonyl)phenyl]amino}-9h- purin-2-yl)phenyl]benzamide | PDB:4NWM | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | No | [49] |
| PDB Sequence |
MEIDPKDLTF
404 LKELGTGQFG414 VVKYGKWRGQ424 YDVAIKMIKE434 GSMSEDEFIE444 EAKVMMNLSH 454 EKLVQLYGVC464 TKQRPIFIIT474 EYMANGLLNY485 LRERHRFQTQ496 QLLEMCKDVC 506 EAMEYLESKQ516 FLHRDLAARN526 CLVNDQGVVK536 VSDFGLSRYV546 LDDEYTSSVG 556 SKFPVRWSPP566 EVLMYSKFSS576 KSDIWAFGVL586 MWEIYSLGKM596 PYERFTNSET 606 AEHIAQGLRL616 YRPHLASEKV626 YTIMYSCWHE636 KADERPTFKI646 LLSNILDVMD 656 E
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2P5 or .2P52 or .2P53 or :32P5;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:488 or .A:521 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU408
3.709
GLY409
3.771
THR410
3.660
GLY411
3.810
GLN412
3.726
PHE413
3.581
VAL416
3.470
ALA428
3.206
LYS430
2.916
VAL458
4.535
THR474
3.742
GLU475
3.040
TYR476
3.715
MET477
2.893
|
|||||
| Ligand Name: 5-Chlorooxindole | Ligand Info | |||||
| Structure Description | Crystal Structure of 5-chloroindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C | PDB:6YYF | ||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | Yes | [50] |
| PDB Sequence |
AAVILESIFL
11 KRSQQNFKKC28 LFLLTVHKLS38 YYEYDFERGR48 RGSKKGSIDV58 EKITCVETVV 68 PEKNPPPERQ78 IPRRGMEQIS93 IIERFPYPFQ103 VVYDEGPLYV113 FSPTEELRKR 123 WIHQLKNVIR133 YNSDLVQKYH143 PCFWIDGQYL153 CCSQTAKNAM163 GCQILE |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3IS or .3IS2 or .3IS3 or :33IS;style chemicals stick;color identity;select .A:12 or .A:13 or .A:14 or .A:15 or .A:30 or .A:37 or .A:38 or .A:39 or .A:54 or .A:55 or .A:56 or .A:106 or .A:111; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-(Trifluoromethoxy)oxindole | Ligand Info | |||||
| Structure Description | Crystal Structure of 5-(trifluoromethoxy)indoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C | PDB:6YYG | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [51] |
| PDB Sequence |
AAVILESIFL
11 KRSQQSPLNF25 KKRLFLLTVH35 KLSYYEYDFE45 RGRRGSKKGS55 IDVEKITCVE 65 TVVPEKNPPP75 ERQIPRRGEE85 SSEMEQISII95 ERFPYPFQVV105 YDEGPLYVFS 115 PTEELRKRWI125 HQLKNVIRYN135 SDLVQKYHPC145 FWIDGQYLCC155 SQTAKNAMGC 165 QILE
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q1B or .Q1B2 or .Q1B3 or :3Q1B;style chemicals stick;color identity;select .A:12 or .A:13 or .A:14 or .A:15 or .A:30 or .A:37 or .A:38 or .A:39 or .A:54 or .A:55 or .A:56 or .A:106 or .A:111; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4,5,6,7-Tetrahydrobenzofuran-3-carboxylic acid | Ligand Info | |||||
| Structure Description | The PH domain of Bruton's tyrosine kinase mutant R28C | PDB:6TUH | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | Yes | [52] |
| PDB Sequence |
AAVILESIFL
11 KRSQQKKKTS21 PLNFKKRLFL31 LTVHKLSYYE41 YDFERGRRGS51 KKGSIDVEKI 61 TCVETVVPEK71 NPPPERQIEQ91 ISIIERFPYP101 FQVVYDEGPL111 YVFSPTEELR 121 KRWIHQLKNV131 IRYNSDLVQK141 YHPSFWIDGQ151 YLCCSQTAKN161 AMGCQIL |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NXT or .NXT2 or .NXT3 or :3NXT;style chemicals stick;color identity;select .A:12 or .A:14 or .A:15 or .A:16 or .A:17 or .A:26 or .A:28 or .A:39 or .A:53 or .A:111; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-Bromooxindole | Ligand Info | |||||
| Structure Description | Crystal Structure of 5-bromoindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase | PDB:6TVN | ||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | Yes | [53] |
| PDB Sequence |
AAVILESIFL
11 KRSQQKKKTS21 PLNFKKRLFL31 LTVHKLSYYE41 YDFERGRRGS51 KKGSIDVEKI 61 TCVETVVPEK71 NPPPERQIPE88 MEQISIIERF98 PYPFQVVYDE108 GPLYVFSPTE 118 ELRKRWIHQL128 KNVIRYNSDL138 VQKYHPAFWI148 DGQYLCCSQT158 AKNAMGCQIL 168
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NYQ or .NYQ2 or .NYQ3 or :3NYQ;style chemicals stick;color identity;select .A:12 or .A:13 or .A:14 or .A:15 or .A:30 or .A:37 or .A:38 or .A:39 or .A:54 or .A:55 or .A:56 or .A:106 or .A:111; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Phosphatidylinositol 3,4,5-trsiphosphate | Ligand Info | |||||
| Structure Description | Crystal structure of PH domain of Bruton's tyrosine kinase | PDB:2Z0P | ||||
| Method | X-ray diffraction | Resolution | 2.58 Å | Mutation | No | [54] |
| PDB Sequence |
AAVILESIFL
11 KRSQQKKKTS21 PLNFKKRLFL31 LTVHKLSYYE41 YDFERGRRGS51 KKGSIDVEKI 61 TCVETVVPEK71 NPPPERQIME90 QISIIERFPY100 PFQVVYDEGP110 LYVFSPTEEL 120 RKRWIHQLKN130 VIRYNSDLVQ140 KYHPCFWIDG150 QYLCCSQTAK160 NAMGCQIL |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4PT or .4PT2 or .4PT3 or :34PT;style chemicals stick;color identity;select .A:12 or .A:13 or .A:14 or .A:15 or .A:16 or .A:17 or .A:18 or .A:20 or .A:21 or .A:22 or .A:24 or .A:26 or .A:28 or .A:39 or .A:53; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-{(3S)-1-[(Z)-iminomethyl]piperidin-3-yl}-2-(4-phenoxyphenoxy)pyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | BTK in complex with 25A | PDB:7R61 | ||||
| Method | X-ray diffraction | Resolution | 1.52 Å | Mutation | No | [38] |
| PDB Sequence |
LGYGSWEIDP
399 KDLTFLKELG409 TFGVVKYGKW421 RGQYDVAIKM431 IKEGSMSEDE441 FIEEAKVMMN 451 LSHEKLVQLY461 GVCTKQRPIF471 IITEYMANGC481 LLNYLREMRH491 RFQTQQLLEM 501 CKDVCEAMEY511 LESKQFLHRD521 LAARNCLVND531 QGVVKVSDFG541 LSRYVLDDEY 551 TSSSKFPVRW563 SPPEVLMYSK573 FSSKSDIWAF583 GVLMWEIYSL593 GKMPYERFTN 603 SETAEHIAQG613 LRLYRPHLAS623 EKVYTIMYSC633 WHEKADERPT643 FKILLSNILD 653 VMDEES
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2IJ or .2IJ2 or .2IJ3 or :32IJ;style chemicals stick;color identity;select .A:408 or .A:409 or .A:416 or .A:428 or .A:430 or .A:442 or .A:449 or .A:458 or .A:460 or .A:472 or .A:473 or .A:474 or .A:475 or .A:476 or .A:477 or .A:480 or .A:481 or .A:484 or .A:528 or .A:538 or .A:539 or .A:540 or .A:542; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU408
3.567
GLY409
4.735
VAL416
3.752
ALA428
3.316
LYS430
3.651
PHE442
4.670
MET449
3.044
VAL458
4.510
LEU460
4.762
ILE472
3.634
ILE473
4.883
THR474
3.115
|
|||||
| Ligand Name: N-{3-[(2R)-6-{[3-amino-4-(morpholine-4-carbonyl)phenyl]amino}-5-oxo-2,5-dihydropyrazin-2-yl]-2-methylphenyl}-4-(piperidin-1-yl)benzamide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF BRUTON'S TYROSINE KINASE IN COMPLEX WITH INHIBITOR CGI2625 | PDB:6AUA | ||||
| Method | X-ray diffraction | Resolution | 1.66 Å | Mutation | No | [55] |
| PDB Sequence |
SWEIDPKDLT
403 FLKELGTGQF413 GVVKYGKWRG423 QYDVAIKMIK433 EGSMSEDEFI443 EEAKVMMNLS 453 HEKLVQLYGV463 CTKQRPIFII473 TEYMANGCLL483 NYLREMRHRF493 QTQQLLEMCK 503 DVCEAMEYLE513 SKQFLHRDLA523 ARNCLVNDQG533 VVKVSDFGLS543 AYVLDDEYTS 553 SVGSKFPVRW563 SPPEVLMYSK573 FSSKSDIWAF583 GVLMWEIYSL593 GKMPYERFTN 603 SETAEHIAQG613 LRLYRPHLAS623 EKVYTIMYSC633 WHEKADERPT643 FKILLSNILD 653 VMDAN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BXJ or .BXJ2 or .BXJ3 or :3BXJ;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:412 or .A:413 or .A:416 or .A:428 or .A:430 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:521 or .A:526 or .A:528 or .A:538 or .A:539 or .A:542 or .A:543 or .A:546 or .A:551; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU408
3.608
GLY409
4.019
THR410
3.805
GLY411
3.822
GLN412
3.496
PHE413
3.794
VAL416
3.373
ALA428
3.409
LYS430
2.764
THR474
4.708
GLU475
3.954
TYR476
3.498
MET477
2.761
|
|||||
| Ligand Name: 5-(1-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}isoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one | Ligand Info | |||||
| Structure Description | Fragment-Based Drug Design of a Novel, Covalent Bruton's Tyrosine Kinase Inhibitor | PDB:7N5Y | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [17] |
| PDB Sequence |
GLGYGSWEID
398 PKDLTFLKEL408 GTGQFGVVKY418 GKWRGQYDVA428 IKMIKEGSMS438 EDEFIEEAKV 448 MMNLSHEKLV458 QLYGVCTKQR468 PIFIITEYMA478 NGCLLNYLRE488 MRHRFQTQQL 498 LEMCKDVCEA508 MEYLESKQFL518 HRDLAARNCL528 VNDQGVVKVS538 DFGLSRYVLD 548 DEYTSSVGSK558 FPVRWSPPEV568 LMYSKFSSKS578 DIWAFGVLMW588 EIYSLGKMPY 598 ERFTNSETAE608 HIAQGLRLYR618 PHLASEKVYT628 IMYSCWHEKA638 DERPTFKILL 648 SNILDVMDEE658
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .0CI or .0CI2 or .0CI3 or :30CI;style chemicals stick;color identity;select .A:408 or .A:409 or .A:410 or .A:411 or .A:416 or .A:428 or .A:430 or .A:458 or .A:474 or .A:475 or .A:476 or .A:477 or .A:478 or .A:479 or .A:480 or .A:481 or .A:525 or .A:528 or .A:538; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structures of human Bruton's tyrosine kinase in active and inactive conformations suggest a mechanism of activation for TEC family kinases. Protein Sci. 2010 Mar;19(3):429-39. | ||||
| REF 2 | Ability of Bruton's Tyrosine Kinase Inhibitors to Sequester Y551 and Prevent Phosphorylation Determines Potency for Inhibition of Fc Receptor but not B-Cell Receptor Signaling. Mol Pharmacol. 2017 Mar;91(3):208-219. | ||||
| REF 3 | Discovery of GDC-0853: A Potent, Selective, and Noncovalent Bruton's Tyrosine Kinase Inhibitor in Early Clinical Development. J Med Chem. 2018 Mar 22;61(6):2227-2245. | ||||
| REF 4 | The BTK Inhibitor ARQ 531 Targets Ibrutinib-Resistant CLL and Richter Transformation. Cancer Discov. 2018 Oct;8(10):1300-1315. | ||||
| REF 5 | The Discovery Rilzabrutinib (PRN1008): A Reversible Covalent BTK Inhibitor for Immune Mediated Diseases | ||||
| REF 6 | Discovery of Evobrutinib: An Oral, Potent, and Highly Selective, Covalent Bruton's Tyrosine Kinase (BTK) Inhibitor for the Treatment of Immunological Diseases. J Med Chem. 2019 Sep 12;62(17):7643-7655. | ||||
| REF 7 | Discovery of 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide (BMS-986142): A Reversible Inhibitor of Bruton's Tyrosine Kinase (BTK) Conformationally Constrained by Two Locked Atropisomers. J Med Chem. 2016 Oct 13;59(19):9173-9200. | ||||
| REF 8 | Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures. Protein Sci. 2011 Feb;20(2):428-36. | ||||
| REF 9 | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison. J Comput Aided Mol Des. 2019 Mar;33(3):307-330. | ||||
| REF 10 | A novel, specific Btk inhibitor antagonizes BCR and Fc[gamma]R signaling and suppresses inflammatory arthritis | ||||
| REF 11 | Crystal Structure of 1-methylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C | ||||
| REF 12 | Structure of the PH domain from Bruton's tyrosine kinase in complex with inositol 1,3,4,5-tetrakisphosphate. Structure. 1999 Apr 15;7(4):449-60. | ||||
| REF 13 | Discovery of BIIB068: A Selective, Potent, Reversible Bruton's Tyrosine Kinase Inhibitor as an Orally Efficacious Agent for Autoimmune Diseases. J Med Chem. 2020 Nov 12;63(21):12526-12541. | ||||
| REF 14 | Stereochemical Differences in Fluorocyclopropyl Amides Enable Tuning of Btk Inhibition and Off-Target Activity. ACS Med Chem Lett. 2020 Jul 13;11(8):1588-1597. | ||||
| REF 15 | A potent seven-membered cyclic BTK (Bruton's tyrosine Kinase) chiral inhibitor conceived by structure-based drug design to lock its bioactive conformation. Bioorg Med Chem Lett. 2019 May 1;29(9):1074-1078. | ||||
| REF 16 | Finding the perfect spot for fluorine: improving potency up to 40-fold during a rational fluorine scan of a Bruton's Tyrosine Kinase (BTK) inhibitor scaffold. Bioorg Med Chem Lett. 2015 Jan 15;25(2):367-71. | ||||
| REF 17 | Discovery of the Bruton's Tyrosine Kinase Inhibitor Clinical Candidate TAK-020 (S)-5-(1-((1-Acryloylpyrrolidin-3-yl)oxy)isoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one, by Fragment-Based Drug Design. J Med Chem. 2021 Sep 9;64(17):12893-12902. | ||||
| REF 18 | Structure-based drug design of RN486, a potent and selective Bruton's tyrosine kinase (BTK) inhibitor, for the treatment of rheumatoid arthritis. J Med Chem. 2015 Jan 8;58(1):512-6. | ||||
| REF 19 | Design and synthesis of carbazole carboxamides as promising inhibitors of Bruton's tyrosine kinase (BTK) and Janus kinase 2 (JAK2). Bioorg Med Chem Lett. 2015 Oct 1;25(19):4265-9. | ||||
| REF 20 | Fragment-Based Discovery of a Small Molecule Inhibitor of Bruton's Tyrosine Kinase. J Med Chem. 2015 Jul 23;58(14):5437-44. | ||||
| REF 21 | Optimization of novel reversible Bruton's tyrosine kinase inhibitors identified using Tethering-fragment-based screens. Bioorg Med Chem. 2019 Jul 1;27(13):2905-2913. | ||||
| REF 22 | Prolonged and tunable residence time using reversible covalent kinase inhibitors. Nat Chem Biol. 2015 Jul;11(7):525-31. | ||||
| REF 23 | Structural Characterization of BTK:PROTAC:cIAP Ternary Complexes: From Snapshots to Ensembles | ||||
| REF 24 | Structural Characterization of BTK:PROTAC:cIAP Ternary Complexes: From Snapshots to Ensembles | ||||
| REF 25 | Discovery of LOU064 (Remibrutinib), a Potent and Highly Selective Covalent Inhibitor of Bruton's Tyrosine Kinase. J Med Chem. 2020 May 28;63(10):5102-5118. | ||||
| REF 26 | Discovery of N-(3-(5-((3-acrylamido-4-(morpholine-4-carbonyl)phenyl)amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl)-4-(tert-butyl)benzamide (CHMFL-BTK-01) as a highly selective irreversible Bruton's tyrosine kinase (BTK) inhibitor. Eur J Med Chem. 2017 May 5;131:107-125. | ||||
| REF 27 | Discovery of a novel series of pyridine and pyrimidine carboxamides as potent and selective covalent inhibitors of Btk. Bioorg Med Chem Lett. 2018 Nov 15;28(21):3419-3424. | ||||
| REF 28 | Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit. Bioorg Med Chem Lett. 2018 Sep 15;28(17):2939-2944. | ||||
| REF 29 | Discovery of a Potent BTK Inhibitor with a Novel Binding Mode by Using Parallel Selections with a DNA-Encoded Chemical Library. Chembiochem. 2017 May 4;18(9):864-871. | ||||
| REF 30 | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg Med Chem. 2021 Jun 15;40:116163. | ||||
| REF 31 | Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes. Bioorg Med Chem Lett. 2020 Sep 1;30(17):127390. | ||||
| REF 32 | Discovery of highly potent and selective Bruton's tyrosine kinase inhibitors: Pyridazinone analogs with improved metabolic stability. Bioorg Med Chem Lett. 2016 Jan 15;26(2):575-579. | ||||
| REF 33 | Battling Btk Mutants With Noncovalent Inhibitors That Overcome Cys481 and Thr474 Mutations. ACS Chem Biol. 2016 Oct 21;11(10):2897-2907. | ||||
| REF 34 | Accelerating Lead Identification by High Throughput Virtual Screening: Prospective Case Studies from the Pharmaceutical Industry. J Chem Inf Model. 2019 May 28;59(5):2046-2062. | ||||
| REF 35 | Discovery of Potent and Selective Tricyclic Inhibitors of Bruton's Tyrosine Kinase with Improved Druglike Properties. ACS Med Chem Lett. 2017 May 3;8(6):608-613. | ||||
| REF 36 | Discovery of 8-Amino-imidazo[1,5-a]pyrazines as Reversible BTK Inhibitors for the Treatment of Rheumatoid Arthritis. ACS Med Chem Lett. 2015 Dec 19;7(2):198-203. | ||||
| REF 37 | Discovery of JNJ-64264681: A Potent and Selective Covalent Inhibitor of Bruton's Tyrosine Kinase. J Med Chem. 2022 Nov 10;65(21):14326-14336. | ||||
| REF 38 | Discovery of Covalent Bruton's Tyrosine Kinase Inhibitors with Decreased CYP2C8 Inhibitory Activity. ChemMedChem. 2021 Dec 14;16(24):3653-3662. | ||||
| REF 39 | Discovery of Affinity-Based Probes for Btk Occupancy Assays. ChemMedChem. 2019 Jan 22;14(2):217-223. | ||||
| REF 40 | Discovery of Zanubrutinib (BGB-3111), a Novel, Potent, and Selective Covalent Inhibitor of Bruton's Tyrosine Kinase. J Med Chem. 2019 Sep 12;62(17):7923-7940. | ||||
| REF 41 | Discovery of Branebrutinib (BMS-986195): A Strategy for Identifying a Highly Potent and Selective Covalent Inhibitor Providing Rapid in Vivo Inactivation of Bruton's Tyrosine Kinase (BTK). J Med Chem. 2019 Apr 11;62(7):3228-3250. | ||||
| REF 42 | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors. Bioorg Med Chem. 2021 Aug 15;44:116275. | ||||
| REF 43 | Design and Synthesis of Novel Amino-triazine Analogues as Selective Bruton's Tyrosine Kinase Inhibitors for Treatment of Rheumatoid Arthritis. J Med Chem. 2018 Oct 11;61(19):8917-8933. | ||||
| REF 44 | Discovery and Preclinical Characterization of BIIB091, a Reversible, Selective BTK Inhibitor for the Treatment of Multiple Sclerosis. J Med Chem. 2022 Jan 27;65(2):1206-1224. | ||||
| REF 45 | Small Molecule Reversible Inhibitors of Bruton's Tyrosine Kinase (BTK): Structure-Activity Relationships Leading to the Identification of 7-(2-Hydroxypropan-2-yl)-4-[2-methyl-3-(4-oxo-3,4-dihydroquinazolin-3-yl)phenyl]-9H-carbazole-1-carboxamide (BMS-935177). J Med Chem. 2016 Sep 8;59(17):7915-35. | ||||
| REF 46 | Design of Potent and Selective Covalent Inhibitors of Bruton's Tyrosine Kinase Targeting an Inactive Conformation. ACS Med Chem Lett. 2019 Sep 6;10(10):1467-1472. | ||||
| REF 47 | In Silico Identification of a Novel Hinge-Binding Scaffold for Kinase Inhibitor Discovery. J Med Chem. 2017 Oct 26;60(20):8552-8564. | ||||
| REF 48 | To Be Determined | ||||
| REF 49 | Purine derivatives as potent Bruton's tyrosine kinase (BTK) inhibitors for autoimmune diseases. Bioorg Med Chem Lett. 2014 May 1;24(9):2206-11. | ||||
| REF 50 | Optimising crystallographic systems for structure-guided drug discovery | ||||
| REF 51 | Optimising crystallographic systems for structure-guided drug discovery | ||||
| REF 52 | Crystal Structure of 1-methylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C | ||||
| REF 53 | Crystal Structure of 1-methylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C | ||||
| REF 54 | Crystal structure of the Bruton's tyrosine kinase PH domain with phosphatidylinositol. Biochem Biophys Res Commun. 2008 Dec 5;377(1):23-8. | ||||
| REF 55 | To Be Determined | ||||
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