Structure of PDB 6x3o Chain A Binding Site BS02

Receptor Information
>6x3o 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 ID5WE
InChIInChI=1S/C26H30N8O2S/c1-32(2)13-4-6-20(35)33-14-3-5-19(33)24-30-21(22-23(27)28-11-15-34(22)24)17-7-9-18(10-8-17)25(36)31-26-29-12-16-37-26/h7-12,15-16,19H,3-6,13-14H2,1-2H3,(H2,27,28)(H,29,31,36)/t19-/m0/s1
InChIKeyHUXVNVAKNWKLJM-IBGZPJMESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)CCCC(=O)N1CCC[C@H]1c2nc(c3ccc(cc3)C(=O)Nc4sccn4)c5n2ccnc5N
OpenEye OEToolkits 2.0.4CN(C)CCCC(=O)N1CCC[C@H]1c2nc(c3n2ccnc3N)c4ccc(cc4)C(=O)Nc5nccs5
CACTVS 3.385CN(C)CCCC(=O)N1CCC[CH]1c2nc(c3ccc(cc3)C(=O)Nc4sccn4)c5n2ccnc5N
OpenEye OEToolkits 2.0.4CN(C)CCCC(=O)N1CCCC1c2nc(c3n2ccnc3N)c4ccc(cc4)C(=O)Nc5nccs5
FormulaC26 H30 N8 O2 S
Name4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide
ChEMBL
DrugBank
ZINCZINC000263620535
PDB chain6x3o Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6x3o Potent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		W395 I397 W421 Y425 S453 Y461
Binding residue
(residue number reindexed from 1)		W1 I3 W27 Y31 S59 Y67
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6x3o, PDBe:6x3o, PDBj:6x3o
PDBsum6x3o
PubMed32738973
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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