Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T63024 | Target Info | |||
| Target Name | NF-kappa-B-activating kinase (TBK1) | ||||
| Synonyms | TANK-binding kinase 1; T2K; Serine/threonine-protein kinase TBK1; NAK | ||||
| Target Type | Patented-recorded Target | ||||
| Gene Name | TBK1 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Amlexanox | Ligand Info | |||||
| Structure Description | TBK1 co-crystal structure with amlexanox | PDB:5W5V | ||||
| Method | X-ray diffraction | Resolution | 3.65 Å | Mutation | No | [1] |
| PDB Sequence |
MQSTSNHLWL
10 LSDILTANVF24 RGRHKKTGDL34 FAIKVFVDVQ52 MREFEVLKKL62 NHKNIVKLFA 72 IEEETTTRHK82 VLIMEFCPCG92 SLYTVLEEPS102 NAYGLPESEF112 LIVLRDVVGG 122 MNHLRENGIV132 HRDIKPGNIM142 RVIGEDGQSV152 YKLTDFGEEY179 LHPDMYERAT 201 VDLWSIGVTF211 YHAATGSLPF221 RPFEGPRRNK231 EVMYKIITGK241 PSGAISGVQK 251 AENGPIDWSG261 DMPVSCSLSR271 GLQVLLTPVL281 ANILDQEKCW293 GFDQFFAETS 303 DILHRMVIHV313 FSLQQMTAHK323 IYIHSYNTAT333 IFHELVYKQT343 KIISSNQELI 353 YEGRRLVLEP363 GRLAQHFPKT373 TEENPIFVVS383 REPLNTIGLI393 YEKISLPKVH 403 PRYDLDGDAS413 MAKAITGVVC423 YACRIASTLL433 LYQELMRKGI443 RWLIELIKDD 453 YNETVHKKTE463 VVITLDFCIR473 NIEKTVKVEI498 SDIHTKLLRL508 SSSQGTIETS 518 LQDIDSRLSP528 GGSLADAWAH538 QEGTHPKDRN548 VEKLQVLLNC558 MTEIYYQFKK 568 DKAERRLAYN578 EEQIHKFDKQ588 KLYYHATKAM598 THFTDECVKK608 YEAFLNKSEE 618 WIRKMLHLRK628 QLLSLTNQCF638 DIEEEVSKYQ648 EYTNELQET
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| Ligand Name: MRT67307 | Ligand Info | |||||
| Structure Description | Structure of Tank-Binding Kinase 1 | PDB:4IM0 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [2] |
| 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: BX-795 | Ligand Info | |||||
| Structure Description | Structure of BX-795 Complexed with Human TBK1 Kinase Domain Phosphorylated on Ser172 | PDB:4EUU | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [3] |
| PDB Sequence |
GSQSTSNHLW
9 LLSDILGQGA19 TANVFRGRHK29 KTGDLFAIKV39 FNNISFLRPV49 DVQMREFEVL 59 KKLNHKNIVK69 LFAIEEETTT79 RHKVLIMEFC89 PCGSLYTVLE99 EPSNAYGLPE 109 SEFLIVLRDV119 VGGMNHLREN129 GIVHRNIKPG139 NIMRVIGEDG149 QSVYKLTDFG 159 AARELEDDEQ169 FVLYGTEEYL180 HPDMYERAVL190 RKDHQKKYGA200 TVDLWSIGVT 210 FYHAATGSLP220 FRPFEGPRRN230 KEVMYKIITG240 KPSGAISGVQ250 KAENGPIDWS 260 GDMPVSCSLS270 RGLQVLLTPV280 LANILEADQE290 KCWGFDQFFA300 ETSDILH |
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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 .BX7 or .BX72 or .BX73 or :3BX7;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:18 or .A:21 or .A:22 or .A:23 or .A:36 or .A:38 or .A:68 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:92 or .A:93 or .A:95 or .A:96 or .A:139 or .A:140 or .A:142 or .A:156 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU15
2.719
GLY16
3.775
GLN17
3.531
GLY18
3.610
ALA21
3.539
ASN22
4.768
VAL23
3.716
ALA36
3.479
LYS38
3.519
VAL68
4.086
MET86
3.596
GLU87
3.276
PHE88
3.548
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: L-serine-O-phosphate | Ligand Info | |||||
| Structure Description | Structure of BX-795 Complexed with Human TBK1 Kinase Domain Phosphorylated on Ser172 | PDB:4EUU | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [3] |
| PDB Sequence |
GSQSTSNHLW
9 LLSDILGQGA19 TANVFRGRHK29 KTGDLFAIKV39 FNNISFLRPV49 DVQMREFEVL 59 KKLNHKNIVK69 LFAIEEETTT79 RHKVLIMEFC89 PCGSLYTVLE99 EPSNAYGLPE 109 SEFLIVLRDV119 VGGMNHLREN129 GIVHRNIKPG139 NIMRVIGEDG149 QSVYKLTDFG 159 AARELEDDEQ169 FVLYGTEEYL180 HPDMYERAVL190 RKDHQKKYGA200 TVDLWSIGVT 210 FYHAATGSLP220 FRPFEGPRRN230 KEVMYKIITG240 KPSGAISGVQ250 KAENGPIDWS 260 GDMPVSCSLS270 RGLQVLLTPV280 LANILEADQE290 KCWGFDQFFA300 ETSDILH |
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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 .SEP or .SEP2 or .SEP3 or :3SEP;style chemicals stick;color identity;select .A:54 or .A:134 or .A:162 or .A:170 or .A:171 or .A:173 or .A:174 or .A:184 or .A:198; color #f3c393; 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: 3,3,3-trifluoro-1-[4-[(1R)-1-[2-[[(2S)-5-(5-propan-2-yloxypyrimidin-4-yl)-2,3-dihydro-1H-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]propan-1-one | Ligand Info | |||||
| Structure Description | TBK1 in complex with Inhibitor compound 35 | PDB:6RSU | ||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [4] |
| 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 VYAAELGEIS499 DIHTKLLRLS509 SSQGTIETSL519 QDIDSRLSPG529 GSLADAWAHQ 539 EGTHPKDRNV549 EKLQVLLNCM559 TEIYYQFKKD569 KAERRLAYNE579 EQIHKFDKQK 589 LYYHATKAMT599 HFTDECVKKY609 EAFLNKSEEW619 IRKMLHLRKQ629 LLSLTNQCFD 639 IEEEVSKYQE649 YTNELQET
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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 .KJB or .KJB2 or .KJB3 or :3KJB;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:23 or .A:25 or .A:36 or .A:38 or .A:68 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:92 or .A:93 or .A:96 or .A:139 or .A:140 or .A:142 or .A:156 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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SER12
4.095
ASP13
2.255
ILE14
3.028
LEU15
2.331
GLY16
3.025
GLN17
4.887
VAL23
2.969
ARG25
2.329
ALA36
3.025
LYS38
2.966
VAL68
3.512
MET86
3.065
GLU87
3.612
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| Ligand Name: N-(cyclopropen-1-ylmethyl)-2-[[4-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]pyridin-2-yl]amino]-3H-benzimidazole-5-carboxamide | Ligand Info | |||||
| Structure Description | TBK1 in complex with compound 2 | PDB:6RSR | ||||
| Method | X-ray diffraction | Resolution | 3.15 Å | Mutation | No | [4] |
| 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 VYAAELGEIS499 DIHTKLLRLS509 SSQGTIETSL519 QDIDSRLSPG529 GSLADAWAHQ 539 EGTHPKDRNV549 EKLQVLLNCM559 TEIYYQFKKD569 KAERRLAYNE579 EQIHKFDKQK 589 LYYHATKAMT599 HFTDECVKKY609 EAFLNKSEEW619 IRKMLHLRKQ629 LLSLTNQCFD 639 IEEEVSKYQE649 YTNELQET
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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 .KHT or .KHT2 or .KHT3 or :3KHT;style chemicals stick;color identity;select .A:12 or .A:13 or .A:14 or .A:15 or .A:16 or .A:21 or .A:23 or .A:25 or .A:36 or .A:38 or .A:68 or .A:84 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:92 or .A:93 or .A:96 or .A:142 or .A:156 or .A:157 or .A:158 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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SER12
3.973
ASP13
2.529
ILE14
3.346
LEU15
2.706
GLY16
4.066
ALA21
4.897
VAL23
2.692
ARG25
2.195
ALA36
3.423
LYS38
2.356
VAL68
2.531
LEU84
4.634
MET86
2.402
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| Ligand Name: 1-[4-[(1~{R})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one | Ligand Info | |||||
| Structure Description | TBK1 in complex with inhibitor compound 24 | PDB:6RST | ||||
| Method | X-ray diffraction | Resolution | 3.29 Å | Mutation | No | [4] |
| PDB Sequence |
SAMGQSTSNH
7 LWLLSDILGQ17 GATANVFRGR27 HKKTGDLFAI37 KVFNNISFLR47 PVDVQMREFE 57 VLKKLNHKNI67 VKLFAIEEET77 TTRHKVLIME87 FCPCGSLYTV97 LEEPSNAYGL 107 PESEFLIVLR117 DVVGGMNHLR127 ENGIVHRDIK137 PGNIMRVIGE147 DGQSVYKLTD 157 FGAARELGTE177 EYLHPDMYEG199 ATVDLWSIGV209 TFYHAATGSL219 PFRPFEGPRR 229 NKEVMYKIIT239 GKPSGAISGV249 QKAENGPIDW259 SGDMPVSCSL269 SRGLQVLLTP 279 VLANILEADQ289 EKCWGFDQFF299 AETSDILHRM309 VIHVFSLQQM319 TAHKIYIHSY 329 NTATIFHELV339 YKQTKIISSN349 QELIYEGRRL359 VLEPGRLAQH369 FPKTTEENPI 379 FVVSREPLNT389 IGLIYEKISL399 PKVHPRYDLD409 GDASMAKAIT419 GVVCYACRIA 429 STLLLYQELM439 RKGIRWLIEL449 IKDDYNETVH459 KKTEVVITLD469 FCIRNIEKTV 479 KVYAAELGEI498 SDIHTKLLRL508 SSSQGTIETS518 LQDIDSRLSP528 GGSLADAWAH 538 QEGTHPKDRN548 VEKLQVLLNC558 MTEIYYQFKK568 DKAERRLAYN578 EEQIHKFDKQ 588 KLYYHATKAM598 THFTDECVKK608 YEAFLNKSEE618 WIRKMLHLRK628 QLLSLTNQCF 638 DIEEEVSKYQ648 EYTNELQET
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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 .KHQ or .KHQ2 or .KHQ3 or :3KHQ;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:23 or .A:25 or .A:36 or .A:38 or .A:68 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:92 or .A:96 or .A:142 or .A:156 or .A:157; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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SER12
3.590
ASP13
2.555
ILE14
3.391
LEU15
2.498
GLY16
3.656
GLN17
3.735
GLY18
3.765
VAL23
2.809
ARG25
2.211
ALA36
2.977
LYS38
3.228
VAL68
3.569
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| Ligand Name: N-{3-[(5-Cyclopropyl-2-{[3-(2-Oxopyrrolidin-1-Yl)phenyl]amino}pyrimidin-4-Yl)amino]propyl}cyclobutanecarboxamide | Ligand Info | |||||
| Structure Description | Crystal structure and mechanism of activation of TBK1 | PDB:4IWO | ||||
| Method | X-ray diffraction | Resolution | 2.61 Å | Mutation | Yes | [5] |
| PDB Sequence |
GAMGQSTSNH
7 LWLLSDILGQ17 GATANVFRGR27 HKKTGDLFAI37 KVFNNISFLR47 PVDVQMREFE 57 VLKKLNHKNI67 VKLFAIEEET77 TTRHKVLIME87 FCPCGSLYTV97 LEEPSNAYGL 107 PESEFLIVLR117 DVVGGMNHLR127 ENGIVHRDIK137 PGNIMRVIGE147 DGQSVYKLTD 157 FGAARELGTE177 EYLHPDMYEG199 ATVDLWSIGV209 TFYHAATGSL219 PFRPFEGPRR 229 NKEVMYKIIT239 GKPSGAISGV249 QKAENGPIDW259 SGDMPVSCSL269 SRGLQVLLTP 279 VLANILEADQ289 EKCWGFDQFF299 AETSDILHRM309 VIHVFSLQQM319 TAHKIYIHSY 329 NTATIFHELV339 YKQTKIISSN349 QELIYEGRRL359 VLEPGRLAQH369 FPKTTEENPI 379 FVVSREPLNT389 IGLIYEKISL399 PKVHPRYDLD409 GDASMAKAIT419 GVVCYACRIA 429 STLLLYQELM439 RKGIRWLIEL449 IKDDYNETVH459 KKTEVVITLD469 FCIRNIEKTV 479 KVYAAELGEI498 SDIHTKLLRL508 SSSQGTIETS518 LQDIDSRLSP528 GGSLADAWAH 538 QEGTHPKDRN548 VEKLQVLLNC558 MTEIYYQFKK568 DKAERRLAYN578 EEQIHKFDKQ 588 KLYYHATKAM598 THFTDECVKK608 YEAFLNKSEE618 WIRKMLHLRK628 QLLSLTNQCF 638 DIEEEVSKYQ648 EYTNELQET
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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 .1H4 or .1H42 or .1H43 or :31H4;style chemicals stick;color identity;select .A:15 or .A:16 or .A:17 or .A:18 or .A:21 or .A:22 or .A:23 or .A:25 or .A:36 or .A:38 or .A:68 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:92 or .A:96 or .A:139 or .A:140 or .A:142 or .A:156 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU15
3.477
GLY16
3.585
GLN17
4.241
GLY18
3.751
ALA21
3.802
ASN22
4.776
VAL23
3.581
ARG25
3.601
ALA36
3.732
LYS38
3.940
VAL68
3.598
MET86
3.534
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| Ligand Name: 2-amino-7-[3-(dimethylamino)propyl]-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid | Ligand Info | |||||
| Structure Description | TBK1 in Complex with Dimethyl Amino Analog of Amlexanox | PDB:6CQ0 | ||||
| Method | X-ray diffraction | Resolution | 3.19 Å | Mutation | No | [6] |
| PDB Sequence |
AMQSTSNHLW
9 LLSDILGQGA19 TANVFRGRHK29 KTGDLFAIKV39 FVQMREFEVL59 KKLNHKNIVK 69 LFAIEEETTT79 RHKVLIMEFC89 PCGSLYTVLE99 EPSNAYGLPE109 SEFLIVLRDV 119 VGGMNHLREN129 GIVHRDIKPG139 NIMRVIGEDG149 QSVYKLTDFG159 AGTEEYLHPD 183 MYEDLWSIGV209 TFYHAATGSL219 PFRPFEGPRR229 NKEVMYKIIT239 GKPSGAISGV 249 QKAENGPIDW259 SGDMPVSCSL269 SRGLQVLLTP279 VLANILEADQ289 EKCWGFDQFF 299 AETSDILHRM309 VIHVFSLQQM319 TAHKIYIHSY329 NTATIFHELV339 YKQTKIISSN 349 QELIYEGRRL359 VLEPGRLAQH369 FPKTTEENPI379 FVVSREPLNT389 IGLIYEKISL 399 PKVHPRYDLD409 GDASMAKAIT419 GVVCYACRIA429 STLLLYQELM439 RKGIRWLIEL 449 IKDDYNETVH459 KKTEVVITLD469 FCIRNIEKTV479 ELGEISDIHT503 KLLRLSSSQG 513 TIETSLQDID523 SRLSPGGSLA533 DAWAHQEGTH543 PKDRNVEKLQ553 VLLNCMTEIY 563 YQFKKDKAER573 RLAYNEEQIH583 KFDKQKLYYH593 ATKAMTHFTD603 ECVKKYEAFL 613 NKSEEWIRKM623 LHLRKQLLSL633 TNQCFDIEEE643 VSKYQEYTNE653 LQET |
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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 .F8M or .F8M2 or .F8M3 or :3F8M;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:68 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:92 or .A:96 or .A:142 or .A:156; 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-amino-7-(4,4-difluorocyclohexyl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid | Ligand Info | |||||
| Structure Description | TBK1 in Complex with Cyclohexyl Analog of Amlexanox | PDB:6CQ4 | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [6] |
| PDB Sequence |
AMQSTSNHLW
9 LLSDILGQGA19 TANVFRGRHK29 KTGDLFAIKV39 FNNVQMREFE57 VLKKLNHKNI 67 VKLFAIEEET77 TTRHKVLIME87 FCPCGSLYTV97 LEEPSNAYGL107 PESEFLIVLR 117 DVVGGMNHLR127 ENGIVHRDIK137 PGNIMRVIGE147 DGQSVYKLTD157 FGTEEYLHPD 183 MYEDLWSIGV209 TFYHAATGSL219 PFRPFEGPRR229 NKEVMYKIIT239 GKPSGAISGV 249 QKAENGPIDW259 SGDMPVSCSL269 SRGLQVLLTP279 VLANILEADQ289 EKCWGFDQFF 299 AETSDILHRM309 VIHVFSLQQM319 TAHKIYIHSY329 NTATIFHELV339 YKQTKIISSN 349 QELIYEGRRL359 VLEPGRLAQH369 FPKTTEENPI379 FVVSREPLNT389 IGLIYEKISL 399 PKVHPRYDLD409 GDASMAKAIT419 GVVCYACRIA429 STLLLYQELM439 RKGIRWLIEL 449 IKDDYNETVH459 KKTEVVITLD469 FCIRNIEKTV479 ELGEISDIHT503 KLLRLSSSQG 513 TIETSLQDID523 SRLSPGGSLA533 DAWAHQEGTH543 PKDRNVEKLQ553 VLLNCMTEIY 563 YQFKKDKAER573 RLAYNEEQIH583 KFDKQKLYYH593 ATKAMTHFTD603 ECVKKYEAFL 613 NKSEEWIRKM623 LHLRKQLLSL633 TNQCFDIEEE643 VSKYQEYTNE653 LQET |
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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 .F8P or .F8P2 or .F8P3 or :3F8P;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:68 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:92 or .A:96 or .A:142 or .A:156 or .A:567; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Ethyl 2-amino-7-isopropyl-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylate | Ligand Info | |||||
| Structure Description | TBK1 in complex with ethyl ester analog of amlexanox | PDB:6BOD | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [1] |
| PDB Sequence |
AMQSTSNHLW
9 LLSDILGQGA19 TANVFRGRHK29 KTGDLFAIKV39 FNVQMREFEV58 LKKLNHKNIV 68 KLFAIEEETT78 TRHKVLIMEF88 CPCGSLYTVL98 EEPSNAYGLP108 ESEFLIVLRD 118 VVGGMNHLRE128 NGIVHRDIKP138 GNIMRVIGED148 GQSVYKLTDF158 GAARETEEYL 180 HPDMYERATV202 DLWSIGVTFY212 HAATGSLPFR222 PFEGPRRNKE232 VMYKIITGKP 242 SGAISGVQKA252 ENGPIDWSGD262 MPVSCSLSRG272 LQVLLTPVLA282 NILEADQEKC 292 WGFDQFFAET302 SDILHRMVIH312 VFSLQQMTAH322 KIYIHSYNTA332 TIFHELVYKQ 342 TKIISSNQEL352 IYEGRRLVLE362 PGRLAQHFPK372 TTEENPIFVV382 SREPLNTIGL 392 IYEKISLPKV402 HPRYDLDGDA412 SMAKAITGVV422 CYACRIASTL432 LLYQELMRKG 442 IRWLIELIKD452 DYNETVHKKT462 EVVITLDFCI472 RNIEKTVKVE497 ISDIHTKLLR 507 LSSSQGTIET517 SLQDIDSRLS527 PGGSLADAWA537 HQEGTHPKDR547 NVEKLQVLLN 557 CMTEIYYQFK567 KDKAERRLAY577 NEEQIHKFDK587 QKLYYHATKA597 MTHFTDECVK 607 KYEAFLNKSE617 EWIRKMLHLR627 KQLLSLTNQC637 FDIEEEVSKY647 QEYTNELQET 657
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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 .E0P or .E0P2 or .E0P3 or :3E0P;style chemicals stick;color identity;select .A:15 or .A:23 or .A:36 or .A:68 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:92 or .A:93 or .A:96 or .A:142 or .A:156 or .A:157; 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-amino-7-(propan-2-yl)-3-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridin-5-one | Ligand Info | |||||
| Structure Description | TBK1 in complex with tetrazole analog of amlexanox | PDB:6BNY | ||||
| Method | X-ray diffraction | Resolution | 3.34 Å | Mutation | No | [1] |
| PDB Sequence |
MQSTSNHLWL
10 LSDILGQGAT20 ANVFRGRHKK30 TGDLFAIKVF40 NNISFLDVQM53 REFEVLKKLN 63 HKNIVKLFAI73 EEETTTRHKV83 LIMEFCPCGS93 LYTVLEEPSN103 AYGLPESEFL 113 IVLRDVVGGM123 NHLRENGIVH133 RDIKPGNIMR143 VIGEDGQSVY153 KLTDFGTEEY 179 LHPDMYEVDL204 WSIGVTFYHA214 ATGSLPFRPF224 EGPRRNKEVM234 YKIITGKPSG 244 AISGVQKAEN254 GPIDWSGDMP264 VSCSLSRGLQ274 VLLTPVLANI284 LEADQEKCWG 294 FDQFFAETSD304 ILHRMVIHVF314 SLQQMTAHKI324 YIHSYNTATI334 FHELVYKQTK 344 IISSNQELIY354 EGRRLVLEPG364 RLAQHFPKTT374 EENPIFVVSR384 EPLNTIGLIY 394 EKISLPKVHP404 RYDLDGDASM414 AKAITGVVCY424 ACRIASTLLL434 YQELMRKGIR 444 WLIELIKDDY454 NETVHKKTEV464 VITLDFCIRN474 IEKTVELGEI498 SDIHTKLLRL 508 SSSQGTIETS518 LQDIDSRLSP528 GGSLADAWAH538 QEGTHPKDRN548 VEKLQVLLNC 558 MTEIYYQFKK568 DKAERRLAYN578 EEQIHKFDKQ588 KLYYHATKAM598 THFTDECVKK 608 YEAFLNKSEE618 WIRKMLHLRK628 QLLSLTNQCF638 DIEEEVSKYQ648 EYTNELQET |
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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 .E0M or .E0M2 or .E0M3 or :3E0M;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:92 or .A:96 or .A:142 or .A:156 or .A:157; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 7-[1,1-bis(oxidanylidene)thian-4-yl Analog of Amlexanox | Ligand Info | |||||
| Structure Description | TBK1 in Complex with Sulfone Analog of Amlexanox | PDB:6CQ5 | ||||
| Method | X-ray diffraction | Resolution | 3.35 Å | Mutation | No | [6] |
| PDB Sequence |
AMQSTSNHLW
9 LLSDILGQGA19 TANVFRGRHK29 KTGDLFAIKV39 FNNVQMREFE57 VLKKLNHKNI 67 VKLFAIEEET77 TTRHKVLIME87 FCPCGSLYTV97 LEEPSNAYGL107 PESEFLIVLR 117 DVVGGMNHLR127 ENGIVHRDIK137 PGNIMRVIGE147 DGQSVYKLTD157 FEEYLHPDMY 185 EDLWSIGVTF211 YHAATGSLPF221 RPFEGPRRNK231 EVMYKIITGK241 PSGAISGVQK 251 AENGPIDWSG261 DMPVSCSLSR271 GLQVLLTPVL281 ANILEADQEK291 CWGFDQFFAE 301 TSDILHRMVI311 HVFSLQQMTA321 HKIYIHSYNT331 ATIFHELVYK341 QTKIISSNQE 351 LIYEGRRLVL361 EPGRLAQHFP371 KTTEENPIFV381 VSREPLNTIG391 LIYEKISLPK 401 VHPRYDLDGD411 ASMAKAITGV421 VCYACRIAST431 LLLYQELMRK441 GIRWLIELIK 451 DDYNETVHKK461 TEVVITLDFC471 IRNIEKTVEL495 GEISDIHTKL505 LRLSSSQGTI 515 ETSLQDIDSR525 LSPGGSLADA535 WAHQEGTHPK545 DRNVEKLQVL555 LNCMTEIYYQ 565 FKKDKAERRL575 AYNEEQIHKF585 DKQKLYYHAT595 KAMTHFTDEC605 VKKYEAFLNK 615 SEEWIRKMLH625 LRKQLLSLTN635 QCFDIEEEVS645 KYQEYTNELQ655 ET |
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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 .F8S or .F8S2 or .F8S3 or :3F8S;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:68 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:92 or .A:96 or .A:142 or .A:156 or .A:567; 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-amino-5-oxo-7-(propan-2-yl)-N-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxamide | Ligand Info | |||||
| Structure Description | TBK1 in complex with amide-coupled tetrazole analog of amlexanox | PDB:6BOE | ||||
| Method | X-ray diffraction | Resolution | 3.60 Å | Mutation | No | [1] |
| PDB Sequence |
AMQSTSNHLW
9 LLSDILGQNV23 FRGRHKKTGD33 LFAIKVFVQM53 REFEVLKKLN63 HKNIVKLFAI 73 EEETTTRHKV83 LIMEFCPCGS93 LYTVLEEPSN103 AYGLPESEFL113 IVLRDVVGGM 123 NHLRENGIVH133 RDIKPGNIMR143 VIGEDGQSVY153 KLTDFGTEEY179 LHPDMYEDLW 205 SIGVTFYHAA215 TGSLPFRPFE225 GPRRNKEVMY235 KIITGKPSGA245 ISGVQKAENG 255 PIDWSGDMPV265 SCSLSRGLQV275 LLTPVLANIL285 EADQEKCWGF295 DQFFAETSDI 305 LHRMVIHVFS315 LQQMTAHKIY325 IHSYNTATIF335 HELVYKQTKI345 ISSNQELIYE 355 GRRLVLEPGR365 LAQHFPKTTE375 ENPIFVVSRE385 PLNTIGLIYE395 KISLPKVHPR 405 YDLDGDASMA415 KAITGVVCYA425 CRIASTLLLY435 QELMRKGIRW445 LIELIKDDYN 455 ETVHKKTEVV465 ITLDFCIRNI475 EKTVKVELGE497 ISDIHTKLLR507 LSSSQGTIET 517 SLQDIDSRLS527 PGGSLADAWA537 HQEGTHPKDR547 NVEKLQVLLN557 CMTEIYYQFK 567 KDKAERRLAY577 NEEQIHKFDK587 QKLYYHATKA597 MTHFTDECVK607 KYEAFLNKSE 617 EWIRKMLHLR627 KQLLSLTNQC637 FDIEEEVSKY647 QEYTNELQET657 |
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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 .E0S or .E0S2 or .E0S3 or :3E0S;style chemicals stick;color identity;select .A:15 or .A:16 or .A:23 or .A:36 or .A:68 or .A:86 or .A:87 or .A:88 or .A:89 or .A:90 or .A:91 or .A:92 or .A:96 or .A:139 or .A:142 or .A:156; 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 | Carboxylic Acid Derivatives of Amlexanox Display Enhanced Potency toward TBK1 and IKKEpsilon and Reveal Mechanisms for Selective Inhibition. Mol Pharmacol. 2018 Oct;94(4):1210-1219. | ||||
| REF 2 | Structure and ubiquitination-dependent activation of TANK-binding kinase 1. Cell Rep. 2013 Mar 28;3(3):747-58. | ||||
| REF 3 | Molecular basis of Tank-binding kinase 1 activation by transautophosphorylation. Proc Natl Acad Sci U S A. 2012 Jun 12;109(24):9378-83. | ||||
| REF 4 | Discovery of BAY-985, a Highly Selective TBK1/IKKEpsilon Inhibitor. J Med Chem. 2020 Jan 23;63(2):601-612. | ||||
| REF 5 | Crystal structure and mechanism of activation of TANK-binding kinase 1. Cell Rep. 2013 Mar 28;3(3):734-46. | ||||
| REF 6 | Design, synthesis, and biological activity of substituted 2-amino-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid derivatives as inhibitors of the inflammatory kinases TBK1 and IKK for the treatment of obesity. Bioorg Med Chem. 2018 Nov 1;26(20):5443-5461. | ||||
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