Structure of PDB 3piy Chain A Binding Site BS01

Receptor Information
>3piy Chain A (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIEDEFIEEA
KVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQ
QLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYV
LDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKM
PYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKI
LLSNILDVMDEE
Ligand information
Ligand ID585
InChIInChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)
InChIKeyNHHQJBCNYHBUSI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(C(=O)Nc2c(ccc(n2)Nc3c(cnc(n3)Nc4cc(c(c(c4)OC)OC)OC)F)O1)C
CACTVS 3.341COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)Nc4n3)n2)cc(OC)c1OC
ACDLabs 10.04Fc1cnc(nc1Nc2nc3NC(=O)C(Oc3cc2)(C)C)Nc4cc(OC)c(OC)c(OC)c4
FormulaC22 H23 F N6 O5
Name6-({5-fluoro-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}amino)-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
ChEMBLCHEMBL475251
DrugBankDB07159
ZINCZINC000006745792
PDB chain3piy Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3piy Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Resolution2.55 Å
Binding residue
(original residue number in PDB)
V416 A428 M477 G480 L528 L542 V546
Binding residue
(residue number reindexed from 1)
V26 A38 M81 G84 L132 L146 V150
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.54,IC50=0.29uM
BindingDB: Kd=190nM
Enzymatic activity
Catalytic site (original residue number in PDB) D521 A523 R525 N526 D539 F559
Catalytic site (residue number reindexed from 1) D125 A127 R129 N130 D143 F163
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:3piy, PDBe:3piy, PDBj:3piy
PDBsum3piy
PubMed21280133
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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