Structure of PDB 6vxq Chain A Binding Site BS01

Receptor Information
>6vxq Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDE
FIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRH
RFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFG
LSRYVLSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYER
FTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSN
ILDVMDEE
Ligand information
Ligand IDRQS
InChIInChI=1S/C20H16N4O/c25-20(16-4-2-1-3-5-16)22-12-14-6-8-15(9-7-14)18-17-10-11-21-19(17)24-13-23-18/h1-11,13H,12H2,(H,22,25)(H,21,23,24)
InChIKeyZUWTWEPWXCWEFD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1cnc(c2c1ncc2)c4ccc(CNC(=O)c3ccccc3)cc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)NCc2ccc(cc2)c3c4cc[nH]c4ncn3
CACTVS 3.385O=C(NCc1ccc(cc1)c2ncnc3[nH]ccc23)c4ccccc4
FormulaC20 H16 N4 O
NameN-{[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl}benzamide
ChEMBLCHEMBL4789778
DrugBank
ZINC
PDB chain6vxq 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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PDB6vxq Discovery of BIIB068: A Selective, Potent, Reversible Bruton's Tyrosine Kinase Inhibitor as an Orally Efficacious Agent for Autoimmune Diseases.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		V416 A428 K430 M477 L528 D539
Binding residue
(residue number reindexed from 1)		V25 A37 K39 M86 L137 D148
Annotation score1
Binding affinityMOAD: ic50=3700nM
Enzymatic activity
Catalytic site (original residue number in PDB) D521 R525 N526 D539
Catalytic site (residue number reindexed from 1) D130 R134 N135 D148
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:6vxq, PDBe:6vxq, PDBj:6vxq
PDBsum6vxq
PubMed32696648
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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