Structure of PDB 4dgg Chain A Binding Site BS01

Receptor Information
>4dgg Chain A (length=261) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPE
AFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMG
KYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADF
GFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVL
DQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTS
TEPQYQPGENL
Ligand information
Ligand IDI76
InChIInChI=1S/C25H22ClN5O/c1-15(2)31-25-22(24(27)28-14-29-25)23(30-31)19-7-6-18-12-21(9-8-17(18)11-19)32-13-16-4-3-5-20(26)10-16/h3-12,14-15H,13H2,1-2H3,(H2,27,28,29)
InChIKeyMGARWHQGMCYTAL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)n1nc(c2ccc3cc(OCc4cccc(Cl)c4)ccc3c2)c5c(N)ncnc15
OpenEye OEToolkits 1.7.6CC(C)n1c2c(c(n1)c3ccc4cc(ccc4c3)OCc5cccc(c5)Cl)c(ncn2)N
ACDLabs 12.01Clc1cccc(c1)COc5ccc4cc(c3nn(c2ncnc(c23)N)C(C)C)ccc4c5
FormulaC25 H22 Cl N5 O
Name3-{6-[(3-chlorobenzyl)oxy]naphthalen-2-yl}-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBLCHEMBL2078817
DrugBank
ZINC
PDB chain4dgg Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dgg Active site profiling reveals coupling between domains in SRC-family kinases.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		V281 A293 F307 A311 T338 M341 L393 D404
Binding residue
(residue number reindexed from 1)		V26 A38 F52 A56 T83 M86 L138 D149
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.10,IC50=800nM
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404 F424
Catalytic site (residue number reindexed from 1) D131 R133 A135 N136 D149 F152
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
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Biological Process
External links
PDB RCSB:4dgg, PDBe:4dgg, PDBj:4dgg
PDBsum4dgg
PubMed23143416
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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