Structure of PDB 7kxn Chain A Binding Site BS01

Receptor Information
>7kxn Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFI
EEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRF
QTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLS
RYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSL
GKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPT
FKILLSNILDVMDEES
Ligand information
Ligand IDX9P
InChIInChI=1S/C30H34N8O2/c1-16(2)38-17(3)22(15-32-38)25-34-24-21(12-13-31-26(24)35-25)19-10-11-20-18(14-19)8-7-9-23(20)33-27(39)28-36-29(37-40-28)30(4,5)6/h10-16,23H,7-9H2,1-6H3,(H,33,39)(H,31,34,35)/t23-/m0/s1
InChIKeyYHVGIUIWPVYQHA-QHCPKHFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)n1ncc(c1C)c2[nH]c3c(nccc3c4ccc5[C@H](CCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)n2
ACDLabs 12.01C(c1nc(no1)C(C)(C)C)(=O)NC2CCCc6c2ccc(c3ccnc4c3nc(n4)c5c(C)n(nc5)C(C)C)c6
CACTVS 3.385CC(C)n1ncc(c1C)c2[nH]c3c(nccc3c4ccc5[CH](CCCc5c4)NC(=O)c6onc(n6)C(C)(C)C)n2
OpenEye OEToolkits 2.0.7Cc1c(cnn1C(C)C)c2[nH]c3c(ccnc3n2)c4ccc5c(c4)CCC[C@@H]5NC(=O)c6nc(no6)C(C)(C)C
OpenEye OEToolkits 2.0.7Cc1c(cnn1C(C)C)c2[nH]c3c(ccnc3n2)c4ccc5c(c4)CCCC5NC(=O)c6nc(no6)C(C)(C)C
FormulaC30 H34 N8 O2
Name3-tert-butyl-N-[(1S)-6-{2-[5-methyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide
ChEMBLCHEMBL4857459
DrugBank
ZINC
PDB chain7kxn Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7kxn Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Resolution1.34 Å
Binding residue
(original residue number in PDB)		L408 G409 G411 F413 V416 A428 K430 M477 G480 N526 L528 D539
Binding residue
(residue number reindexed from 1)		L15 G16 G18 F20 V23 A35 K37 M84 G87 N133 L135 D146
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D521 A523 R525 N526 D539
Catalytic site (residue number reindexed from 1) D128 A130 R132 N133 D146
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:7kxn, PDBe:7kxn, PDBj:7kxn
PDBsum7kxn
PubMed33932711
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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