Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T95736 | Target Info | |||
| Target Name | Serine/threonine-protein kinase NIK (MAP3K14) | ||||
| Synonyms | NIK; NF-kappa-beta-inducing kinase; Mitogen-activated protein kinase kinase kinase 14; HsNIK | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | MAP3K14 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: PMID23374866C31 | Ligand Info | |||||
| Structure Description | Crystal Structure of NIK with compound 4-{3-[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]-1H-indol-5-yl}-2-methylbut-3-yn-2-ol (13V) | PDB:4IDV | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [1] |
| PDB Sequence |
FSVEEYLVHA
340 LQGSVSSGQA350 HSLTSLAKTW360 AARTEDNEGV380 LLTEKLKPVD390 YEYREEVHWA 400 THQLRLGRGS410 FGEVHRMEDK420 QTGFQCAVKK430 VRLEVFRAEE440 LMACAGLTSP 450 RIVPLYGAVR460 EGPWVNIFME470 LLEGGSLGQL480 VKEQGCLPED490 RALYYLGQAL 500 EGLEYLHSRR510 ILHGDVKADN520 VLLSSDGSHA530 ALCDFGHAVC540 LQPDGLGKSL 550 LTGDYIPGTE560 THMAPEVVLG570 RSCDAKVDVW580 SSCCMMLHML590 NGCHPWTQFF 600 RGPLCLKIAS610 EPPPVREIPP620 SCAPLTAQAI630 QEGLRKEPIH640 RVSAAELGGK 650 VNRALQQVGG660 LKSPWRGEYK670 EPRHP
|
|||||
|
|
ARG408
3.487
GLY409
3.634
GLU413
4.523
VAL414
3.470
ALA427
3.930
LYS429
3.898
GLU440
2.624
CYS444
4.196
VAL453
3.878
ILE467
3.595
MET469
3.479
GLU470
2.614
|
|||||
| Ligand Name: 11-Bromo-5,6,7,8-Tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-B]indol-2-Amine | Ligand Info | |||||
| Structure Description | Crystal Structure of NIK with 11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-2-amine (T28) | PDB:4IDT | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [1] |
| PDB Sequence |
VEEYLVHALQ
342 GSVSSGQAHS352 LTSLAKTWAA362 RGSRSREPSP372 KTEDNEGVLL382 TEKLKPVDYE 392 YREEVHWATH402 QLRLGRGSFG412 EVHRMEDKQT422 GFQCAVKKVR432 LEVFRAEELM 442 ACAGLTSPRI452 VPLYGAVREG462 PWVNIFMELL472 EGGSLGQLVK482 EQGCLPEDRA 492 LYYLGQALEG502 LEYLHSRRIL512 HGDVKADNVL522 LSSDGSHAAL532 CDFGHAVCLQ 542 TGDYIPGTET561 HMAPEVVLGR571 SCDAKVDVWS581 SCCMMLHMLN591 GCHPWTQFFR 601 GPLCLKIASE611 PPPVREIPPS621 CAPLTAQAIQ631 EGLRKEPIHR641 VSAAELGGKV 651 NRALQQVGGL661 KSPWRGEYKE671 PRHP
|
|||||
|
|
LEU406
2.129
GLY407
2.845
ARG408
2.923
GLY409
2.582
SER410
4.024
VAL414
2.687
ALA427
2.562
LYS429
2.969
VAL453
4.063
MET469
2.492
GLU470
2.134
LEU471
2.447
|
|||||
| Ligand Name: Phosphothiophosphoric acid-adenylate ester | Ligand Info | |||||
| Structure Description | Crystal Structure of NF-kB-inducing Kinase (NIK) | PDB:4DN5 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [2] |
| PDB Sequence |
SVEEYLVHAL
341 QGSVSSGQAH351 SLTSLAKTWA361 ARGSRSREPS371 PKTEDNEGVL381 LTEKLKPVDY 391 EYREEVHWAT401 HQLRLGRGSF411 GEVHRMEDKQ421 TGFQCAVKKV431 RLEVFRAEEL 441 MACAGLTSPR451 IVPLYGAVRE461 GPWVNIFMEL471 LEGGSLGQLV481 KEQGCLPEDR 491 ALYYLGQALE501 GLEYLHSRRI511 LHGDVKADNV521 LLSSDGSHAA531 LCDFGHAVCL 541 QIPGTETHMA564 PEVVLGRSCD574 AKVDVWSSCC584 MMLHMLNGCH594 PWTQFFRGPL 604 CLKIASEPPP614 VREIPPSCAP624 LTAQAIQEGL634 RKEPIHRVSA644 AELGGKVNRA 654 LQQVGGLKSP664 WRGEYKEPRH674 P
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AGS or .AGS2 or .AGS3 or :3AGS;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:414 or .A:427 or .A:429 or .A:440 or .A:469 or .A:470 or .A:471 or .A:472 or .A:476 or .A:479 or .A:515 or .A:519 or .A:520 or .A:522 or .A:533 or .A:534 or .A:536 or .A:537; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU406
3.869
GLY407
3.442
ARG408
3.796
GLY409
3.269
SER410
3.257
PHE411
2.743
GLY412
2.683
VAL414
3.531
ALA427
3.574
LYS429
2.724
GLU440
4.866
MET469
3.508
GLU470
2.978
|
|||||
| Ligand Name: 5-fluoro-N-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine | Ligand Info | |||||
| Structure Description | HUMAN NIK IN COMPLEX WITH LIGAND COMPOUND X | PDB:6WPP | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [3] |
| PDB Sequence |
SVSSGQAHSL
353 TSLAKTWAAR363 DNEGVLLTEK385 LKPVDAEYRE395 EVHWATHQLR405 LGRGSFGEVH 415 RMEDKQTGFQ425 CAVKKVSLEV435 FRAEELMACA445 GLTSPRIVPL455 YGAVREGPAV 465 NIFMELLEGG475 SLGQLVKEQG485 CLPEDRALYY495 LGQALEGLEY505 LHSRRILHGD 515 VKADNVLLSS525 DGSHAALCDF535 GHAVCLQPLT552 GDYIPGTETH562 MAPEVVLGRS 572 CDAKVDVWSS582 CCMMLHMLNG592 CHPWTQFFRG602 PLCLKIASEP612 PPVREIPPSC 622 APLTAQAIQE632 GLRKEPIHRV642 SAAELGGKVN652 RALQQVGGLK662 SPWRGEYKEP 672 RH
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PZ4 or .PZ42 or .PZ43 or :3PZ4;style chemicals stick;color identity;select .A:406 or .A:407 or .A:408 or .A:409 or .A:410 or .A:414 or .A:427 or .A:429 or .A:453 or .A:469 or .A:470 or .A:471 or .A:472 or .A:522 or .A:533 or .A:534; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Inhibiting NF- B-inducing kinase (NIK): discovery, structure-based design, synthesis, structure-activity relationship, and co-crystal structures. Bioorg Med Chem Lett. 2013 Mar 1;23(5):1238-44. | ||||
| REF 2 | Structure of the nuclear factor KappaB-inducing kinase (NIK) kinase domain reveals a constitutively active conformation. J Biol Chem. 2012 Aug 10;287(33):27326-34. | ||||
| REF 3 | Impact of Protein Preparation on Resulting Accuracy of FEP Calculations. J Chem Inf Model. 2020 Nov 23;60(11):5287-5289. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.