Structure of PDB 6ep9 Chain A Binding Site BS01

Receptor Information
>6ep9 Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEE
AKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREARHAFQT
QQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRY
VLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGK
MPYERFTNSETAEHIAQGLRLYRPHLASAAVYTIMYSCWHEKADERPTFK
ILLSNILDVMDEE
Ligand information
Ligand IDBNB
InChIInChI=1S/C36H41N7O3/c1-25-30(8-7-9-31(25)39-34(44)26-12-16-29(17-13-26)42-18-5-4-6-19-42)32-24-41(3)36(46)33(38-32)37-28-14-10-27(11-15-28)35(45)43-22-20-40(2)21-23-43/h7-17,24H,4-6,18-23H2,1-3H3,(H,37,38)(H,39,44)
InChIKeyVDSHGYXLLSEPML-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)C(=O)c2ccc(NC3=NC(=CN(C)C3=O)c4cccc(NC(=O)c5ccc(cc5)N6CCCCC6)c4C)cc2
OpenEye OEToolkits 2.0.6Cc1c(cccc1NC(=O)c2ccc(cc2)N3CCCCC3)C4=CN(C(=O)C(=N4)Nc5ccc(cc5)C(=O)N6CCN(CC6)C)C
FormulaC36 H41 N7 O3
NameN-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-pyrazin-2-yl]phenyl]-4-(1-piperidyl)benzamide
ChEMBL
DrugBank
ZINC
PDB chain6ep9 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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PDB6ep9 Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		Q412 F413 V416 A428 K430 M477 A478 N479 G480 D521 L528 D539 L542 S543 Y551
Binding residue
(residue number reindexed from 1)		Q17 F18 V21 A33 K35 M82 A83 N84 G85 D126 L133 D144 L147 S148 Y156
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.84,IC50=0.145uM
Enzymatic activity
Catalytic site (original residue number in PDB) D521 A523 R525 N526 D539
Catalytic site (residue number reindexed from 1) D126 A128 R130 N131 D144
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:6ep9, PDBe:6ep9, PDBj:6ep9
PDBsum6ep9
PubMed30756207
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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