Structure of PDB 8e2m Chain A Binding Site BS01

Receptor Information
>8e2m 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]
GLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMS
EDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLRE
MRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVS
DFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMW
EIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKA
DERPTFKILLSNILDVMDEE
Ligand information
Ligand IDUB6
InChIInChI=1S/C27H32N6O3S/c1-5-21(34)30-17-7-6-8-18(17)31-25(35)24-23-22-19(9-10-28-26(22)37-24)33(27(36)32-23)20-13-29-16(11-14(2)3)12-15(20)4/h9-10,12-14,17-18H,5-8,11H2,1-4H3,(H,30,34)(H,31,35)(H,32,36)/t17-,18+/m0/s1
InChIKeyKBWVWXCEDLZVBM-ZWKOTPCHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N[C@H]1CCC[C@H]1NC(=O)c2c3c4c(ccnc4s2)N(C(=O)N3)c5cnc(cc5C)CC(C)C
OpenEye OEToolkits 2.0.7CCC(=O)NC1CCCC1NC(=O)c2c3c4c(ccnc4s2)N(C(=O)N3)c5cnc(cc5C)CC(C)C
ACDLabs 12.01CCC(=O)NC1CCCC1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1cnc(CC(C)C)cc1C
CACTVS 3.385CCC(=O)N[C@H]1CCC[C@H]1NC(=O)c2sc3nccc4N(C(=O)Nc2c34)c5cnc(CC(C)C)cc5C
CACTVS 3.385CCC(=O)N[CH]1CCC[CH]1NC(=O)c2sc3nccc4N(C(=O)Nc2c34)c5cnc(CC(C)C)cc5C
FormulaC27 H32 N6 O3 S
Name(5P)-5-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-4-oxo-N-[(1R,2S)-2-propanamidocyclopentyl]-4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8e2m 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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PDB8e2m Discovery of JNJ-64264681: A Potent and Selective Covalent Inhibitor of Bruton's Tyrosine Kinase.
Resolution1.904 Å
Binding residue
(original residue number in PDB)		L408 G409 T410 V416 A428 K430 T474 M477 C481 L528 S538 D539 F540
Binding residue
(residue number reindexed from 1)		L20 G21 T22 V28 A40 K42 T86 M89 C93 L140 S150 D151 F152
Annotation score1
Enzymatic activity
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:8e2m, PDBe:8e2m, PDBj:8e2m
PDBsum8e2m
PubMed36314537
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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