Structure of PDB 3geq Chain A Binding Site BS01

Receptor Information
>3geq Chain A (length=272) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHMQTQGLAKDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTL
KPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLL
DFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLAAANILVGEN
LVCKVADFGLARLPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRV
PYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEY
LQAFLEDYFTSTEPQYQPGENL
Ligand information
Ligand IDPP2
InChIInChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)/p+1
InChIKeyPBBRWFOVCUAONR-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04Clc3ccc(c1[nH+]n(c2ncnc(c12)N)C(C)(C)C)cc3
CACTVS 3.341CC(C)(C)n1[nH+]c(c2ccc(Cl)cc2)c3c(N)ncnc13
OpenEye OEToolkits 1.5.0CC(C)(C)n1c2c(c([nH+]1)c3ccc(cc3)Cl)c(ncn2)N
FormulaC15 H17 Cl N5
Name1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
ChEMBL
DrugBankDB03023
ZINC
PDB chain3geq 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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PDB3geq Comparative analysis of mutant tyrosine kinase chemical rescue.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L273 V281 A293 K295 T338 M341 L393
Binding residue
(residue number reindexed from 1)		L26 V34 A46 K48 T91 M94 L146
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D386 A388 A390 N391 D404
Catalytic site (residue number reindexed from 1) D139 A141 A143 N144 D157
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:3geq, PDBe:3geq, PDBj:3geq
PDBsum3geq
PubMed19260709
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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