Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T01148 | Target Info | |||
| Target Name | HUMAN NF-kappa-B-activating kinase (TBK1) | ||||
| Synonyms | TANK-binding kinase 1; T2K; Serine/threonine-protein kinase TBK1; NAK | ||||
| Gene Name | TBK1 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | MRT67307 | Ligand Info | |||
| Canonical SMILES | C1CC(C1)C(=O)NCCCNC2=NC(=NC=C2C3CC3)NC4=CC=CC(=C4)CN5CCOCC5 | ||||
| InChI | 1S/C26H36N6O2/c33-25(21-5-2-6-21)28-11-3-10-27-24-23(20-8-9-20)17-29-26(31-24)30-22-7-1-4-19(16-22)18-32-12-14-34-15-13-32/h1,4,7,16-17,20-21H,2-3,5-6,8-15,18H2,(H,28,33)(H2,27,29,30,31) | ||||
| InChIKey | UKBGBACORPRCGG-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 44464263 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4IM0 Structure of Tank-Binding Kinase 1 | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [1] |
| PDB Sequence |
GSMQSTSNHL
8 WLLSDILGQG18 ATANVFRGRH28 KKTGDLFAIK38 VFNNRPVDVQ52 MREFEVLKKL 62 NHKNIVKLFA72 IEEETTTRHK82 VLIMEFCPCG92 SLYTVLEEPS102 NAYGLPESEF 112 LIVLRDVVGG122 MNHLRENGIV132 HRNIKPGNIM142 RVIGEDGQSV152 YKLTDFGTEE 178 YLHPDMYERV189 LRKDHATVDL204 WSIGVTFYHA214 ATGSLPFRPF224 EGPRRNKEVM 234 YKIITGKPSG244 AISGVQKAEN254 GPIDWSGDMP264 VSCSLSRGLQ274 VLLTPVLANI 284 LEADQEKCWG294 FDQFFAETSD304 ILHRMVIHVF314 SLQQMTAHKI324 YIHSYNTATI 334 FHELVYKQTK344 IISSNQELIY354 EGRRLVLEPG364 RLAQHFPKTT374 EENPIFVVSR 384 EPLNTIGLIY394 EKISLPKVHP404 RYDLDGDASM414 AKAITGVVCY424 ACRIASTLLL 434 YQELMRKGIR444 WLIELIKDDY454 NETVHKKTEV464 VITLDFCIRN474 IEKTVKVMEI 498 SDIHTKLLRL508 SSSQGTIETS518 LQDIDSRLSP528 GGSLADAWAH538 QEGTHPKDRN 548 VEKLQVLLNC558 MTEIYYQFKK568 DKAERRLAYN578 EEQIHKFDKQ588 KLYYHATKAM 598 THFTDECVKK608 YEAFLNKSEE618 WIRKMLHLRK628 QLLSLTNQCF638 DIEEEVSKYQ 648 EYTNELQET
|
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|
|
LEU15
3.675
GLY16
4.180
GLN17
3.930
GLY18
3.655
ALA21
4.163
VAL23
3.474
ARG25
4.501
ALA36
3.560
LYS38
3.715
VAL68
3.606
MET86
3.591
|
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| PDB ID: 4IWQ Crystal structure and mechanism of activation of TBK1 | ||||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | Yes | [2] |
| PDB Sequence |
AMGQSTSNHL
8 WLLSDILGQG18 ATANVFRGRH28 KKTGDLFAIK38 VFNNISFLRP48 VDVQMREFEV 58 LKKLNHKNIV68 KLFAIEEETT78 TRHKVLIMEF88 CPCGSLYTVL98 EEPSNAYGLP 108 ESEFLIVLRD118 VVGGMNHLRE128 NGIVHRDIKP138 GNIMRVIGED148 GQSVYKLTDF 158 GAARELGTEE178 YLHPDMYEGA200 TVDLWSIGVT210 FYHAATGSLP220 FRPFEGPRRN 230 KEVMYKIITG240 KPSGAISGVQ250 KAENGPIDWS260 GDMPVSCSLS270 RGLQVLLTPV 280 LANILEADQE290 KCWGFDQFFA300 ETSDILHRMV310 IHVFSLQQMT320 AHKIYIHSYN 330 TATIFHELVY340 KQTKIISSNQ350 ELIYEGRRLV360 LEPGRLAQHF370 PKTTEENPIF 380 VVSREPLNTI390 GLIYEKISLP400 KVHPRYDLDG410 DASMAKAITG420 VVCYACRIAS 430 TLLLYQELMR440 KGIRWLIELI450 KDDYNETVHK460 KTEVVITLDF470 CIRNIEKTVK 480 VYELGEISDI501 HTKLLRLSSS511 QGTIETSLQD521 IDSRLSPGGS531 LADAWAHQEG 541 THPKDRNVEK551 LQVLLNCMTE561 IYYQFKKDKA571 ERRLAYNEEQ581 IHKFDKQKLY 591 YHATKAMTHF601 TDECVKKYEA611 FLNKSEEWIR621 KMLHLRKQLL631 SLTNQCFDIE 641 EEVSKYQEYT651 NELQET
|
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|
|
LEU15
3.913
GLY16
3.615
GLN17
4.550
GLY18
3.648
ALA21
3.401
ASN22
4.714
VAL23
3.512
ARG25
3.361
ALA36
3.664
LYS38
3.669
VAL68
3.981
MET86
3.650
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structure and ubiquitination-dependent activation of TANK-binding kinase 1. Cell Rep. 2013 Mar 28;3(3):747-58. | ||||
| REF 2 | Crystal structure and mechanism of activation of TANK-binding kinase 1. Cell Rep. 2013 Mar 28;3(3):734-46. | ||||
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