Structure of PDB 7kxq Chain A Binding Site BS01

Receptor Information
>7kxq Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSE
DEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREM
RHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSD
FGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWE
IYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKAD
ERPTFKILLSNILDVMDEES
Ligand information
Ligand IDX9Y
InChIInChI=1S/C32H38N8O2/c1-17(2)40-19(4)25(18(3)38-40)27-35-26-23(14-15-33-28(26)36-27)21-12-13-22-20(16-21)10-8-9-11-24(22)34-29(41)30-37-31(39-42-30)32(5,6)7/h12-17,24H,8-11H2,1-7H3,(H,34,41)(H,33,35,36)/t24-/m1/s1
InChIKeyXHKFYFCKCXKVPO-XMMPIXPASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(n(n1)C(C)C)C)c2[nH]c3c(n2)c(ccn3)c4ccc5c(c4)CCCCC5NC(=O)c6nc(no6)C(C)(C)C
CACTVS 3.385CC(C)n1nc(C)c(c1C)c2[nH]c3nccc(c4ccc5[CH](CCCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)c3n2
ACDLabs 12.01c1(ccc3c(c1)CCCCC3NC(c2nc(no2)C(C)(C)C)=O)c4c5c(ncc4)nc(n5)c6c(C)nn(c6C)C(C)C
OpenEye OEToolkits 2.0.7Cc1c(c(n(n1)C(C)C)C)c2[nH]c3c(n2)c(ccn3)c4ccc5c(c4)CCCC[C@H]5NC(=O)c6nc(no6)C(C)(C)C
CACTVS 3.385CC(C)n1nc(C)c(c1C)c2[nH]c3nccc(c4ccc5[C@@H](CCCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)c3n2
FormulaC32 H38 N8 O2
Name3-tert-butyl-N-[(5R)-2-{2-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-7-yl}-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
ChEMBLCHEMBL4877846
DrugBank
ZINC
PDB chain7kxq Chain A Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7kxq Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Resolution1.38 Å
Binding residue
(original residue number in PDB)
L408 G409 T410 G411 F413 V416 A428 K430 Y476 M477 A478 G480 N526 L528 D539 L542
Binding residue
(residue number reindexed from 1)
L19 G20 T21 G22 F24 V27 A39 K41 Y87 M88 A89 G91 N137 L139 D150 L153
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D521 R525 N526 D539
Catalytic site (residue number reindexed from 1) D132 R136 N137 D150
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

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Molecular Function

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Biological Process
External links
PDB RCSB:7kxq, PDBe:7kxq, PDBj:7kxq
PDBsum7kxq
PubMed33932711
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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