Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T92678 | Target Info | |||
| Target Name | MALT lymphoma-associated translocation (MALT1) | ||||
| Synonyms | MALT lymphoma-associated translocation; Paracaspase | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | MALT1 | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Nvs-malt1 | Ligand Info | |||||
| Structure Description | MALT1 in complex with a NVS-MALT1 chemical probe | PDB:7A41 | ||||
| Method | X-ray diffraction | Resolution | 2.13 Å | Mutation | No | [1] |
| PDB Sequence |
QPLAKDKVAL
346 LIGNMNYREH356 PKLKAPLVDV366 YELTNLLRQL376 DFKVVSLLDL386 TEYEMRNAVD 396 EFLLLLDKGV406 YGLLYYAGHG416 YENFGNSFMV426 PVDAPNPYRS436 ENCLCVQNIL 446 KLMQEKETGL456 NVFLLDMCRT483 ANIVFGYATC493 QGGLANGIFM512 KFLKDRLLED 522 KKITVLLDEV532 AEDMGKCHLT542 KGKQALEIRS552 SLSEKRALTD562 PIQGTEYSAE 572 SLVRNLQWAK582 AHELPESMCL592 KFDCGVQIQL602 GFAAEFSNVM612 IIYTSIVYKP 622 PEIIMCDAYV632 TDFPLDLDID642 PKDANKGTPE652 ETGSYLVSKD662 LPKHCLYTRL 672 SSLQKLKEHL682 VFTVCLSYQY692 SGLEDTVEDK702 QEVNVGKPLI712 AKLD |
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|
|
VAL344
3.904
ALA345
3.470
LEU346
3.724
LYS379
3.126
VAL380
4.164
VAL381
3.498
LEU383
3.536
LEU386
3.270
TYR389
3.078
GLU390
3.090
MET391
4.641
ASN393
2.986
ALA394
3.401
|
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| Ligand Name: 1-[4-[4-(aminomethyl)pyrazol-1-yl]-3-chloranyl-phenyl]-3-[(3~{R})-6-bromanyl-3,4-dihydro-2~{H}-chromen-3-yl]urea | Ligand Info | |||||
| Structure Description | Human MALT1(329-729) in complex with a chromane urea containing inhibitor | PDB:7AK0 | ||||
| Method | X-ray diffraction | Resolution | 2.32 Å | Mutation | No | [2] |
| PDB Sequence |
QPLAKDKVAL
346 LIGNMNYREH356 PKLKAPLVDV366 YELTNLLRQL376 DFKVVSLLDL386 TEYEMRNAVD 396 EFLLLLDKGV406 YGLLYYAGHG416 YENFGNSFMV426 PVDAPNPYRS436 ENCLCVQNIL 446 KLMQEKETGL456 NVFLLDMCRV482 TANIVFGYAT492 CQGLANGIFM512 KFLKDRLLED 522 KKITVLLDEV532 AEDMGKCHLT542 QALEIRSSLS555 EKRALTDPIQ565 EYSAESLVRN 577 LQWAKAHELP587 ESMCLKFDCG597 VQIQLGFAAE607 FSNVMIIYTS617 IVYKPPEIIM 627 CDAYVTDFPL637 DLDIDPKDAN647 KGTPEETGSY657 LVSKDLPKHC667 LYTRLSSLQK 677 LKEHLVFTVC687 LSYQYSGLED697 TVEDKQEVNV707 GKPLIAKLDM717 HRGLG |
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|
|
VAL344
4.242
ALA345
3.423
LEU346
3.632
LYS379
3.826
VAL380
4.854
VAL381
3.721
LEU383
3.566
LEU386
4.106
THR387
4.684
TYR389
4.022
GLU390
2.599
ASN393
2.840
ALA394
3.398
GLU397
3.012
|
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| Ligand Name: CID 129117094 | Ligand Info | |||||
| Structure Description | human MALT1(329-728) IN COMPLEX WITH MLT-747 | PDB:6F7I | ||||
| Method | X-ray diffraction | Resolution | 2.43 Å | Mutation | No | [3] |
| PDB Sequence |
QPLAKDKVAL
346 LIGNMNYREH356 PKLKAPLVDV366 YELTNLLRQL376 DFKVVSLLDL386 TEYEMRNAVD 396 EFLLLLDKGV406 YGLLYYAGHG416 YENFGNSFMV426 PVDAPNPYRS436 ENCLCVQNIL 446 KLMQEKETGL456 NVFLLDMCRV482 TANIVFGYAT492 CQSGLANGIF511 MKFLKDRLLE 521 DKKITVLLDE531 VAEDMGKCHL541 TKGKQALEIR551 SSLSEKRALT561 DPIQGTEYSA 571 ESLVRNLQWA581 KAHELPESMC591 LKFDCGVQIQ601 LGFAAEFSNV611 MIIYTSIVYK 621 PPEIIMCDAY631 VTDFPLDLDI641 DPKDANKGTP651 EETGSYLVSK661 DLPKHCLYTR 671 LSSLQKLKEH681 LVFTVCLSYQ691 YSGLEDTVED701 KQEVNVGKPL711 IAKLD |
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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 .CW5 or .CW52 or .CW53 or :3CW5;style chemicals stick;color identity;select .A:344 or .A:345 or .A:346 or .A:379 or .A:380 or .A:381 or .A:383 or .A:386 or .A:389 or .A:390 or .A:393 or .A:394 or .A:397 or .A:398 or .A:401 or .A:579 or .A:580 or .A:583 or .A:676 or .A:712 or .A:713 or .A:715 or .A:716; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL344
3.742
ALA345
3.145
LEU346
3.642
LYS379
3.311
VAL380
4.360
VAL381
3.371
LEU383
3.860
LEU386
4.188
TYR389
4.284
GLU390
3.494
ASN393
2.942
ALA394
3.514
|
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| Ligand Name: 1-(3-chloranyl-4-methoxy-phenyl)-3-[7-[(3~{S})-3-(methoxymethyl)morpholin-4-yl]-2-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]urea | Ligand Info | |||||
| Structure Description | Human MALT1(329-729) in complex with a chromane urea containing inhibitor | PDB:7AK1 | ||||
| Method | X-ray diffraction | Resolution | 2.51 Å | Mutation | No | [2] |
| PDB Sequence |
PLAKDKVALL
347 IGNMNYREHP357 KLKAPLVDVY367 ELTNLLRQLD377 FKVVSLLDLT387 EYEMRNAVDE 397 FLLLLDKGVY407 GLLYYAGHGY417 ENFGNSFMVP427 VDAPNPYRSE437 NCLCVQNILK 447 LMQEKETGLN457 VFLLDMCRKT483 ANIVFGYATC493 ANGIFMKFLK516 DRLLEDKKIT 526 VLLDEVAEDM536 GKCHLTKGKQ546 ALEIRSSLSE556 KRALTDPIQG566 TEYSAESLVR 576 NLQWAKAHEL586 PESMCLKFDC596 GVQIQLGFAA606 EFSNVMIIYT616 SIVYKPPEII 626 MCDAYVTDFP636 LDLDIDPKDA646 NKGTPEETGS656 YLVSKDLPKH666 CLYTRLSSLQ 676 KLKEHLVFTV686 CLSYQYSGLE696 DTVEDKQEVN706 VGKPLIAKLD716 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 .RJH or .RJH2 or .RJH3 or :3RJH;style chemicals stick;color identity;select .A:344 or .A:345 or .A:346 or .A:379 or .A:380 or .A:381 or .A:383 or .A:386 or .A:389 or .A:390 or .A:393 or .A:394 or .A:397 or .A:398 or .A:400 or .A:401 or .A:576 or .A:579 or .A:580 or .A:583 or .A:584 or .A:676 or .A:679 or .A:712 or .A:715 or .A:717; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL344
3.665
ALA345
3.367
LEU346
3.755
LYS379
3.327
VAL380
4.510
VAL381
3.339
LEU383
3.624
LEU386
3.769
TYR389
4.541
GLU390
3.642
ASN393
3.508
ALA394
3.517
GLU397
3.071
|
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| Ligand Name: 5-[4-[(2,6-Diethylphenyl)sulfamoyl]-3-methyl-phenyl]furan-3-carboxylic acid | Ligand Info | |||||
| Structure Description | MALT1(329-728) in complex with a sulfonamide containing compound | PDB:6YN9 | ||||
| Method | X-ray diffraction | Resolution | 2.56 Å | Mutation | No | [4] |
| PDB Sequence |
PLAKDKVALL
347 IGNMNYREHP357 KLKAPLVDVY367 ELTNLLRQLD377 FKVVSLLDLT387 EYEMRNAVDE 397 FLLLLDKGVY407 GLLYYAGHGY417 ENFGNSFMVP427 VDAPNPYRSE437 NCLCVQNILK 447 LMQEKETGLN457 VFLLDMCRVT483 ANIVFGYATC493 EAFEIQHSGL506 ANGIFMKFLK 516 DRLLEDKKIT526 VLLDEVAEDM536 GKCHLTKGKQ546 ALEIRSSLSE556 KRALTDPIQG 566 TEYSAESLVR576 NLQWAKAHEL586 PESMCLKFDC596 GVQIQLGFAA606 EFSNVMIIYT 616 SIVYKPPEII626 MCDAYVTDFP636 LDLDIDPKDA646 NKGTPEETGS656 YLVSKDLPKH 666 CLYTRLSSLQ676 KLKEHLVFTV686 CLSYQYSGLE696 DTVEDKQEVN706 VGKPLIAKL |
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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 .OZQ or .OZQ2 or .OZQ3 or :3OZQ;style chemicals stick;color identity;select .A:344 or .A:345 or .A:346 or .A:379 or .A:380 or .A:381 or .A:383 or .A:386 or .A:389 or .A:390 or .A:393 or .A:394 or .A:397 or .A:398 or .A:401 or .A:576 or .A:579 or .A:580 or .A:583 or .A:584 or .A:676 or .A:712 or .A:715; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL344
4.264
ALA345
3.164
LEU346
3.797
LYS379
3.542
VAL380
4.831
VAL381
3.451
LEU383
3.439
LEU386
4.772
TYR389
4.947
GLU390
3.232
ASN393
2.856
ALA394
3.879
|
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| Ligand Name: 1-[2-chloro-7-[(1R,2R)-1,2-dimethoxypropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)pyridin-3-yl]urea | Ligand Info | |||||
| Structure Description | Human MALT1(329-728) in complex with MLT-748 | PDB:6H4A | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [3] |
| PDB Sequence |
AKDKVALLIG
349 NMNYREHPKL359 KAPLVDVYEL369 TNLLRQLDFK379 VVSLLDLTEY389 EMRNAVDEFL 399 LLLDKGVYGL409 LYYAGHGYEN419 FGNSFMVPVD429 APNPYRSENC439 LCVQNILKLM 449 QEKETGLNVF459 LLDMCRVTAN485 IVFGYATCQE497 AFEIQHSGLA507 NGIFMKFLKD 517 RLLEDKKITV527 LLDEVAEDMG537 KCHLTKGKQA547 LEIRSSLSEK557 RALTDPIQGT 567 EYSAESLVRN577 LQWAKAHELP587 ESMCLKFDCG597 VQIQLGFAAE607 FSNVMIIYTS 617 IVYKPPEIIM627 CDAYVTDFPL637 DLDIDPKDAN647 KGTPEETGSY657 LVSKDLPKHC 667 LYTRLSSLQK677 LKEHLVFTVC687 LSYQYSGLED697 TVEDKQEVNV707 GKPLIAKL |
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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 .FNB or .FNB2 or .FNB3 or :3FNB;style chemicals stick;color identity;select .A:344 or .A:345 or .A:346 or .A:379 or .A:380 or .A:381 or .A:383 or .A:386 or .A:389 or .A:390 or .A:393 or .A:394 or .A:397 or .A:398 or .A:401 or .A:579 or .A:580 or .A:583 or .A:584 or .A:676 or .A:712 or .A:715; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
VAL344
3.644
ALA345
3.197
LEU346
3.624
LYS379
2.992
VAL380
4.340
VAL381
3.308
LEU383
3.906
LEU386
3.799
TYR389
4.200
GLU390
3.501
ASN393
3.127
|
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| Ligand Name: 3-azanyl-3-methyl-~{N}-[(3~{R})-4-oxidanylidene-5-[[4-[2-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]butanamide | Ligand Info | |||||
| Structure Description | Human MALT1(334-719) in complex with a tetrazole containing compound | PDB:6YN8 | ||||
| Method | X-ray diffraction | Resolution | 3.05 Å | Mutation | No | [4] |
| PDB Sequence |
QPLAKDKVAL
346 LIGNMNYREH356 PKLKAPLVDV366 YELTNLLRQL376 DFKVVSLLDL386 TEYEMRNAVD 396 EFLLLLDKGV406 YGLLYYAGHG416 YENFGNSFMV426 PVDAPNPYRS436 ENCLCVQNIL 446 KLMQEKETGL456 NVFLLDMCRV482 TANIVFGYAT492 CQGAEAFEIQ502 HSGLANGIFM 512 KFLKDRLLED522 KKITVLLDEV532 AEDMGKCHLT542 KGKQALEIRS552 SLSEKRALTD 562 PIQGTEYSAE572 SLVRNLQWAK582 AHELPESMCL592 KFDCGVQIQL602 GFAAEFSNVM 612 IIYTSIVYKP622 PEIIMCDAYV632 TDFPLDLDID642 PKDANKGTPE652 ETGSYLVSKD 662 LPKHCLYTRL672 SSLQKLKEHL682 VFTVCLSYQY692 SGLEDTVEDK702 QEVNVGKPLI 712 AKLDM
|
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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 .OZK or .OZK2 or .OZK3 or :3OZK;style chemicals stick;color identity;select .A:358 or .A:359 or .A:360 or .A:361 or .A:362 or .A:365 or .A:413 or .A:414 or .A:462 or .A:463 or .A:464 or .A:493 or .A:495 or .A:496 or .A:499 or .A:501 or .A:503 or .A:504 or .A:505 or .A:507 or .A:508 or .A:509 or .A:510 or .A:511 or .A:513 or .A:546; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS358
3.834
LEU359
4.033
LYS360
3.487
ALA361
3.366
PRO362
3.910
ASP365
3.968
ALA413
4.562
GLY414
3.810
ASP462
2.919
MET463
3.894
CYS464
4.004
CYS493
3.658
GLY495
3.649
|
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| Ligand Name: 10-{2-[(2s)-1-Methylpiperidin-2-Yl]ethyl}-2-(Methylsulfanyl)-10h-Phenothiazine | Ligand Info | |||||
| Structure Description | Human MALT1 (caspase-IG3) in complex with thioridazine | PDB:4I1R | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [5] |
| PDB Sequence |
MLAKDKVALL
347 IGNMNYREHP357 KLKAPLVDVY367 ELTNLLRQLD377 FKVVSLLDLT387 EYEMRNAVDE 397 FLLLLDKGVY407 GLLYYAGHGY417 ENFGNSFMVP427 VDAPNPYRSE437 NCLCVQNILK 447 LMQEKETGLN457 VFLLDMCRKT483 ANIVFGYATC493 QGASGLANGI510 FMKFLKDRLL 520 EDKKITVLLD530 EVAEDMGKCH540 LTKGKQALEI550 RSSLSEKRAL560 TDPIQSLVRN 577 LQWAKAHELP587 ESMCLKFDCG597 VQIQLGFAAE607 FSNVMIIYTS617 IVYKPPEIIM 627 CDAYVTDFPL637 DLDIDPKDAN647 KGTPEETGSY657 LVSKDLPKHC667 LYTRLSSLQK 677 LKEHLVFTVC687 LSYQYSGLED697 TVEDKQEVNV707 GKPLIAKLDM717 HRH |
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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 .LZU or .LZU2 or .LZU3 or :3LZU;style chemicals stick;color identity;select .A:344 or .A:345 or .A:346 or .A:379 or .A:380 or .A:381 or .A:383 or .A:393 or .A:394 or .A:397 or .A:398 or .A:400 or .A:401 or .A:576 or .A:579 or .A:580 or .A:712 or .A:715 or .A:717; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | MALT1 in complex with a NVS-MALT1 chemical probe | ||||
| REF 2 | Discovery of Potent, Highly Selective, and In Vivo Efficacious, Allosteric MALT1 Inhibitors by Iterative Scaffold Morphing. J Med Chem. 2020 Dec 10;63(23):14576-14593. | ||||
| REF 3 | An allosteric MALT1 inhibitor is a molecular corrector rescuing function in an immunodeficient patient. Nat Chem Biol. 2019 Mar;15(3):304-313. | ||||
| REF 4 | Stabilizing Inactive Conformations of MALT1 as an Effective Approach to Inhibit Its Protease Activity. doi:10.1002/adtp.202000078. | ||||
| REF 5 | Structural analysis of phenothiazine derivatives as allosteric inhibitors of the MALT1 paracaspase. Angew Chem Int Ed Engl. 2013 Sep 23;52(39):10384-7. | ||||
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