Structure of PDB 5vfi Chain A Binding Site BS01

Receptor Information
>5vfi Chain A (length=271) 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
DERPTFKILLSNILDVMDEES
Ligand information
Ligand ID9AJ
InChIInChI=1S/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/t23-/m0/s1
InChIKeyWNEODWDFDXWOLU-QHCPKHFHSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c7c1CC(C)(C)Cc1n8CCN(c6nccc(C=2C=C(C(=O)N(C=2)C)Nc5ncc(N3CCN(CC3C)C4COC4)cc5)c6CO)C(c78)=O
CACTVS 3.385C[C@H]1CN(CCN1c2ccc(NC3=CC(=CN(C)C3=O)c4ccnc(N5CCn6c7CC(C)(C)Cc7cc6C5=O)c4CO)nc2)C8COC8
CACTVS 3.385C[CH]1CN(CCN1c2ccc(NC3=CC(=CN(C)C3=O)c4ccnc(N5CCn6c7CC(C)(C)Cc7cc6C5=O)c4CO)nc2)C8COC8
OpenEye OEToolkits 2.0.6CC1CN(CCN1c2ccc(nc2)NC3=CC(=CN(C3=O)C)c4ccnc(c4CO)N5CCn6c(cc7c6CC(C7)(C)C)C5=O)C8COC8
OpenEye OEToolkits 2.0.6C[C@H]1CN(CCN1c2ccc(nc2)NC3=CC(=CN(C3=O)C)c4ccnc(c4CO)N5CCn6c(cc7c6CC(C7)(C)C)C5=O)C8COC8
FormulaC37 H44 N8 O4
Name
ChEMBLCHEMBL4065122
DrugBankDB14785
ZINCZINC000220197997
PDB chain5vfi Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5vfi Discovery of GDC-0853: A Potent, Selective, and Noncovalent Bruton's Tyrosine Kinase Inhibitor in Early Clinical Development.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		L408 G411 F413 V416 K430 Y476 M477 A478 G480 N526 L528 D539 Y551
Binding residue
(residue number reindexed from 1)		L20 G23 F25 V28 K42 Y88 M89 A90 G92 N138 L140 D151 Y163
Annotation score1
Binding affinityMOAD: Ki=0.91nM
BindingDB: IC50=8.0nM,Ki=0.910000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D521 A523 R525 N526 D539
Catalytic site (residue number reindexed from 1) D133 A135 R137 N138 D151
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:5vfi, PDBe:5vfi, PDBj:5vfi
PDBsum5vfi
PubMed29457982
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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