Structure of PDB 3g6h Chain B Binding Site BS01

Receptor Information
>3g6h Chain B (length=259) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAF
LQEAQVMKKLRHEKLVQLYAVVSEEPIYIVIEYMSKGSLLDFLKGEMGKY
LRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGL
PIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQ
VERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTE
PQYQPGENL
Ligand information
Ligand IDG6H
InChIInChI=1S/C32H28F3N7O4/c1-18-10-11-21(39-30(43)19-7-5-8-20(13-19)32(33,34)35)14-24(18)41-28-23(9-6-12-36-28)29-37-17-38-31(42-29)40-22-15-25(44-2)27(46-4)26(16-22)45-3/h5-17H,1-4H3,(H,36,41)(H,39,43)(H,37,38,40,42)
InChIKeySNOVXGXKOHJZJH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04FC(F)(F)c1cccc(c1)C(=O)Nc2cc(c(cc2)C)Nc5ncccc5c3ncnc(n3)Nc4cc(OC)c(OC)c(OC)c4
OpenEye OEToolkits 1.5.0Cc1ccc(cc1Nc2c(cccn2)c3ncnc(n3)Nc4cc(c(c(c4)OC)OC)OC)NC(=O)c5cccc(c5)C(F)(F)F
CACTVS 3.341COc1cc(Nc2ncnc(n2)c3cccnc3Nc4cc(NC(=O)c5cccc(c5)C(F)(F)F)ccc4C)cc(OC)c1OC
FormulaC32 H28 F3 N7 O4
NameN-{4-methyl-3-[(3-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}pyridin-2-yl)amino]phenyl}-3-(trifluoromethyl)benzamide
ChEMBL
DrugBank
ZINCZINC000039260228
PDB chain3g6h Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3g6h Equally potent inhibition of c-Src and Abl by compounds that recognize inactive kinase conformations
Resolution2.35 Å
Binding residue
(original residue number in PDB)		L273 V281 A293 K295 E310 M314 I338 Y340 M341 G344 H384 L393 A403 D404 F405
Binding residue
(residue number reindexed from 1)		L16 V24 A36 K38 E53 M57 I81 Y83 M84 G87 H127 L136 A146 D147 F148
Annotation score1
Binding affinityMOAD: ic50=4.6nM
PDBbind-CN: -logKd/Ki=8.19,IC50=6.4nM
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404
Catalytic site (residue number reindexed from 1) D129 R131 A133 N134 D147
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:3g6h, PDBe:3g6h, PDBj:3g6h
PDBsum3g6h
PubMed19276351
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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