Structure of PDB 7kxo Chain A Binding Site BS01

Receptor Information
>7kxo Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIE
EAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQ
TQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSR
YVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLG
KMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTF
KILLSNILDVMDEES
Ligand information
Ligand IDX9S
InChIInChI=1S/C32H36N8O3/c1-18-24(17-34-40(18)21-11-14-42-15-12-21)27-36-26-23(10-13-33-28(26)37-27)20-8-9-22-19(16-20)6-5-7-25(22)35-29(41)30-38-31(39-43-30)32(2,3)4/h8-10,13,16-17,21,25H,5-7,11-12,14-15H2,1-4H3,(H,35,41)(H,33,36,37)/t25-/m1/s1
InChIKeyIWJJKWNPIYKQNB-RUZDIDTESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cnn1C2CCOCC2)c3[nH]c4c(n3)c(ccn4)c5ccc6c(c5)CCC[C@H]6NC(=O)c7nc(no7)C(C)(C)C
ACDLabs 12.01c1(ccc2c(c1)CCCC2NC(c3nc(no3)C(C)(C)C)=O)c4ccnc5c4nc(n5)c7c(C)n(C6CCOCC6)nc7
OpenEye OEToolkits 2.0.7Cc1c(cnn1C2CCOCC2)c3[nH]c4c(n3)c(ccn4)c5ccc6c(c5)CCCC6NC(=O)c7nc(no7)C(C)(C)C
CACTVS 3.385Cc1n(ncc1c2[nH]c3nccc(c4ccc5[CH](CCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)c3n2)C7CCOCC7
CACTVS 3.385Cc1n(ncc1c2[nH]c3nccc(c4ccc5[C@@H](CCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)c3n2)C7CCOCC7
FormulaC32 H36 N8 O3
Name3-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
ChEMBLCHEMBL4876326
DrugBank
ZINC
PDB chain7kxo Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7kxo Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		L408 G409 T410 F413 V416 A428 K430 Y476 M477 G480 N526 L528 D539 L542
Binding residue
(residue number reindexed from 1)		L14 G15 T16 F19 V22 A34 K36 Y82 M83 G86 N132 L134 D145 L148
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D521 A523 R525 N526 D539
Catalytic site (residue number reindexed from 1) D127 A129 R131 N132 D145
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7kxo, PDBe:7kxo, PDBj:7kxo
PDBsum7kxo
PubMed33932711
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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