Structure of PDB 3pj1 Chain A Binding Site BS01

Receptor Information
>3pj1 Chain A (length=241) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GYGSWEIDPKDLTFLKELGTGVVKYGKWRGQYDVAIKMISEDEFIEEAKV
MMNLSHEKLVQLYGVCTKQIFIITEYMANGCLLNYLREMRFQTQQLLEMC
KDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLFPVRWSPPEV
LMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYR
PHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES
Ligand information
Ligand IDLHL
InChIInChI=1S/C25H28Cl2N6O2/c1-4-32(5-2)13-14-35-19-11-9-18(10-12-19)29-24-28-15-17-16-33(25(34)31(3)23(17)30-24)22-20(26)7-6-8-21(22)27/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,28,29,30)
InChIKeyLQYPBKQMDVWUGO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCN(CC)CCOc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)N(C3)c4c(cccc4Cl)Cl)C
CACTVS 3.352CCN(CC)CCOc1ccc(Nc2ncc3CN(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)cc1
FormulaC25 H28 Cl2 N6 O2
Name3-(2,6-dichlorophenyl)-7-({4-[2-(diethylamino)ethoxy]phenyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
ChEMBLCHEMBL1234002
DrugBank
ZINCZINC000058639016
PDB chain3pj1 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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PDB3pj1 Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L408 V416 A428 I429 K430 E445 I472 T474 M477 G480 L528
Binding residue
(residue number reindexed from 1)		L18 V23 A35 I36 K37 E47 I72 T74 M77 G80 L126
Annotation score1
Binding affinityMOAD: ic50=0.048uM
PDBbind-CN: -logKd/Ki=7.32,IC50=48nM
Enzymatic activity
Catalytic site (original residue number in PDB) D521 A523 R525 N526 D539 F559
Catalytic site (residue number reindexed from 1) D119 A121 R123 N124 D137 F141
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:3pj1, PDBe:3pj1, PDBj:3pj1
PDBsum3pj1
PubMed21280133
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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