Structure of PDB 6w07 Chain A Binding Site BS01

Receptor Information
>6w07 Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEF
IEEAKVMMNLSHEKLVQLYGVCTKPIFIITEYMANGCLLNYLREMRHRFQ
TQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSR
YVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLG
KMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTF
KILLSNILDVMDEE
Ligand information
Ligand IDS9A
InChIInChI=1S/C23H29N7O2/c1-15(2)32-20-13-30(14-20)23(31)25-10-18-6-5-17(9-16(18)3)21-7-8-24-22(28-21)27-19-11-26-29(4)12-19/h5-9,11-12,15,20H,10,13-14H2,1-4H3,(H,25,31)(H,24,27,28)
InChIKeyBMWMKGNVAMXXCH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)OC1CN(C1)C(=O)NCc2ccc(cc2C)c3ccnc(Nc4cnn(C)c4)n3
OpenEye OEToolkits 2.0.7Cc1cc(ccc1CNC(=O)N2CC(C2)OC(C)C)c3ccnc(n3)Nc4cnn(c4)C
FormulaC23 H29 N7 O2
Name~{N}-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxy-azetidine-1-carboxamide
ChEMBLCHEMBL4744041
DrugBank
ZINC
PDB chain6w07 Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6w07 Discovery of BIIB068: A Selective, Potent, Reversible Bruton's Tyrosine Kinase Inhibitor as an Orally Efficacious Agent for Autoimmune Diseases.
Resolution1.51 Å
Binding residue
(original residue number in PDB)		L408 G409 G411 F413 V416 A428 K430 Y476 M477 G480 N526 L528 D539 Y551
Binding residue
(residue number reindexed from 1)		L16 G17 G19 F21 V24 A36 K38 Y82 M83 G86 N132 L134 D145 Y157
Annotation score1
Binding affinityMOAD: ic50=1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D521 R525 N526 D539
Catalytic site (residue number reindexed from 1) D127 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:6w07, PDBe:6w07, PDBj:6w07
PDBsum6w07
PubMed32696648
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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