Structure of PDB 6w06 Chain A Binding Site BS01

Receptor Information
>6w06 Chain A (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEF
IEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHR
FQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGL
SRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYS
LGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERP
TFKILLSNILDVMDEES
Ligand information
Ligand IDS5M
InChIInChI=1S/C24H24N4O/c1-24(2,3)19-10-8-18(9-11-19)23(29)26-14-16-4-6-17(7-5-16)21-20-12-13-25-22(20)28-15-27-21/h4-13,15H,14H2,1-3H3,(H,26,29)(H,25,27,28)
InChIKeyODLDMAFDYHTWSE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)C(=O)NCc2ccc(cc2)c3c4cc[nH]c4ncn3
CACTVS 3.385CC(C)(C)c1ccc(cc1)C(=O)NCc2ccc(cc2)c3ncnc4[nH]ccc34
FormulaC24 H24 N4 O
Name4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
ChEMBLCHEMBL4755663
DrugBank
ZINC
PDB chain6w06 Chain A Residue 1103 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6w06 Discovery of BIIB068: A Selective, Potent, Reversible Bruton's Tyrosine Kinase Inhibitor as an Orally Efficacious Agent for Autoimmune Diseases.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		L408 G411 F413 V416 A428 K430 M477 D521 N526 L528 D539 L542 S543 Y551
Binding residue
(residue number reindexed from 1)		L16 G19 F21 V24 A36 K38 M85 D129 N134 L136 D147 L150 S151 Y159
Annotation score1
Binding affinityMOAD: ic50=142nM
Enzymatic activity
Catalytic site (original residue number in PDB) D521 R525 N526 D539
Catalytic site (residue number reindexed from 1) D129 R133 N134 D147
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:6w06, PDBe:6w06, PDBj:6w06
PDBsum6w06
PubMed32696648
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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