Structure of PDB 4agw Chain A Binding Site BS01

Receptor Information
>4agw Chain A (length=258) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEA
FLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGK
YLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFP
IKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQV
ERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEP
QYQPGENL
Ligand information
Ligand IDNG7
InChIInChI=1S/C31H31F3N6O2S/c1-2-39-12-14-40(15-13-39)18-22-8-9-23(17-24(22)31(32,33)34)35-28(42)21-5-3-4-20(16-21)25-10-11-26-29(36-25)43-30(37-26)38-27(41)19-6-7-19/h3-5,8-11,16-17,19H,2,6-7,12-15,18H2,1H3,(H,35,42)(H,37,38,41)
InChIKeyVTWWRKFUHCSCEW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1cc(ccc1CN2CCN(CC)CC2)NC(=O)c6cc(c3nc4sc(nc4cc3)NC(=O)C5CC5)ccc6
CACTVS 3.370CCN1CCN(CC1)Cc2ccc(NC(=O)c3cccc(c3)c4ccc5nc(NC(=O)C6CC6)sc5n4)cc2C(F)(F)F
OpenEye OEToolkits 1.7.6CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)NC(=O)c3cccc(c3)c4ccc5c(n4)sc(n5)NC(=O)C6CC6
FormulaC31 H31 F3 N6 O2 S
Name3-{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromet hyl)phenyl}benzamide;
HG-7-85-01
ChEMBLCHEMBL2148124
DrugBank
ZINC
PDB chain4agw Chain A Residue 1534 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4agw Discovery of a Small-Molecule Type II Inhibitor of Wild-Type and Gatekeeper Mutants of Bcr-Abl, Pdgfralpha, Kit, and Src Kinases: Novel Type II Inhibitor of Gatekeeper Mutants.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		A293 K295 V313 M314 V323 T338 E339 Y340 M341 S342 K343 G344 V383 H384 R385 L393 V402 A403 D404 F405
Binding residue
(residue number reindexed from 1)		A37 K39 V57 M58 V67 T82 E83 Y84 M85 S86 K87 G88 V127 H128 R129 L137 V146 A147 D148 F149
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404
Catalytic site (residue number reindexed from 1) D130 R132 A134 N135 D148
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:4agw, PDBe:4agw, PDBj:4agw
PDBsum4agw
PubMed20299508
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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