Structure of PDB 3pix Chain A Binding Site BS01

Receptor Information
>3pix Chain A (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSED
EFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMR
HRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDF
GLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEI
YSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADE
RPTFKILLSNILDVMDEE
Ligand information
Ligand ID027
InChIInChI=1S/C20H27N7O/c1-13(2)27-20(28)17-12-15(26-9-7-25(4)8-10-26)5-6-16(17)19(24-27)21-18-11-14(3)22-23-18/h5-6,11-13H,7-10H2,1-4H3,(H2,21,22,23,24)
InChIKeyVLOGKAVNBJBYON-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C4N(N=C(Nc1nnc(c1)C)c3ccc(N2CCN(C)CC2)cc34)C(C)C
CACTVS 3.370CC(C)N1N=C(Nc2cc(C)[nH]n2)c3ccc(cc3C1=O)N4CCN(C)CC4
OpenEye OEToolkits 1.7.0Cc1cc(n[nH]1)NC2=NN(C(=O)c3c2ccc(c3)N4CCN(CC4)C)C(C)C
FormulaC20 H27 N7 O
Name7-(4-methylpiperazin-1-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-(propan-2-yl)phthalazin-1(2H)-one
ChEMBLCHEMBL470736
DrugBank
ZINCZINC000034660407
PDB chain3pix 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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PDB3pix Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		A428 Y476 M477 A478 G480 L528
Binding residue
(residue number reindexed from 1)		A38 Y86 M87 A88 G90 L138
Annotation score1
Binding affinityMOAD: ic50=0.1uM
PDBbind-CN: -logKd/Ki=7.00,IC50=0.1uM
Enzymatic activity
Catalytic site (original residue number in PDB) D521 A523 R525 N526 D539 F559
Catalytic site (residue number reindexed from 1) D131 A133 R135 N136 D149 F169
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:3pix, PDBe:3pix, PDBj:3pix
PDBsum3pix
PubMed21280133
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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