Structure of PDB 6aua Chain A Binding Site BS01

Receptor Information
>6aua Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFI
EEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRF
QTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLS
AYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSL
GKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPT
FKILLSNILDVMDAN
Ligand information
Ligand IDBXJ
InChIInChI=1S/C34H37N7O4/c1-22-26(6-5-7-29(22)39-32(42)23-8-11-25(12-9-23)40-14-3-2-4-15-40)30-21-36-33(43)31(38-30)37-24-10-13-27(28(35)20-24)34(44)41-16-18-45-19-17-41/h5-13,20-21,30H,2-4,14-19,35H2,1H3,(H,37,38)(H,39,42)
InChIKeyDCSDBJGDUKAXOF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1c(NC(=O)c2ccc(cc2)N3CCCCC3)cccc1[CH]4C=NC(=O)C(=N4)Nc5ccc(c(N)c5)C(=O)N6CCOCC6
CACTVS 3.385Cc1c(NC(=O)c2ccc(cc2)N3CCCCC3)cccc1[C@@H]4C=NC(=O)C(=N4)Nc5ccc(c(N)c5)C(=O)N6CCOCC6
OpenEye OEToolkits 2.0.6Cc1c(cccc1NC(=O)c2ccc(cc2)N3CCCCC3)C4C=NC(=O)C(=N4)Nc5ccc(c(c5)N)C(=O)N6CCOCC6
ACDLabs 12.01C1(=NC(C=NC1=O)c4c(c(NC(c3ccc(N2CCCCC2)cc3)=O)ccc4)C)Nc6ccc(C(N5CCOCC5)=O)c(c6)N
FormulaC34 H37 N7 O4
NameN-{3-[(2R)-6-{[3-amino-4-(morpholine-4-carbonyl)phenyl]amino}-5-oxo-2,5-dihydropyrazin-2-yl]-2-methylphenyl}-4-(piperidin-1-yl)benzamide
ChEMBL
DrugBank
ZINC
PDB chain6aua Chain A Residue 704 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6aua To Be Determined
Resolution1.66 Å
Binding residue
(original residue number in PDB)		L408 Q412 F413 V416 A428 K430 Y476 M477 A478 G480 N526 L542 S543
Binding residue
(residue number reindexed from 1)		L15 Q19 F20 V23 A35 K37 Y83 M84 A85 G87 N133 L149 S150
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D521 R525 N526 D539
Catalytic site (residue number reindexed from 1) D128 R132 N133 D146
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:6aua, PDBe:6aua, PDBj:6aua
PDBsum6aua
PubMed
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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