Structure of PDB 3g6g Chain B Binding Site BS01

Receptor Information
>3g6g Chain B (length=263) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPE
AFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMG
KYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADF
GAKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNRE
VLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYF
TSTEPQYQPGENL
Ligand information
Ligand IDG6G
InChIInChI=1S/C35H37N9O2/c1-24-6-11-28(39-34(45)26-9-7-25(8-10-26)22-44-19-17-43(2)18-20-44)21-31(24)41-32-30(5-4-16-36-32)33-37-23-38-35(42-33)40-27-12-14-29(46-3)15-13-27/h4-16,21,23H,17-20,22H2,1-3H3,(H,36,41)(H,39,45)(H,37,38,40,42)
InChIKeyGYWHBDTXHKFFLF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccc(Nc2ncnc(n2)c3cccnc3Nc4cc(NC(=O)c5ccc(CN6CCN(C)CC6)cc5)ccc4C)cc1
ACDLabs 10.04O=C(Nc4ccc(c(Nc3ncccc3c1ncnc(n1)Nc2ccc(OC)cc2)c4)C)c5ccc(cc5)CN6CCN(CC6)C
OpenEye OEToolkits 1.5.0Cc1ccc(cc1Nc2c(cccn2)c3ncnc(n3)Nc4ccc(cc4)OC)NC(=O)c5ccc(cc5)CN6CCN(CC6)C
FormulaC35 H37 N9 O2
NameN-{3-[(3-{4-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}pyridin-2-yl)amino]-4-methylphenyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide
ChEMBLCHEMBL1214254
DrugBank
ZINCZINC000039260281
PDB chain3g6g Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3g6g Equally potent inhibition of c-Src and Abl by compounds that recognize inactive kinase conformations
Resolution2.31 Å
Binding residue
(original residue number in PDB)		V281 A293 K295 E310 M314 T338 Y340 M341 G344 V383 H384 L393 A403 D404 F405
Binding residue
(residue number reindexed from 1)		V26 A38 K40 E55 M59 T83 Y85 M86 G89 V128 H129 L138 A148 D149 F150
Annotation score1
Binding affinityMOAD: ic50=2.8nM
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 F154
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:3g6g, PDBe:3g6g, PDBj:3g6g
PDBsum3g6g
PubMed19276351
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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