Structure of PDB 4agw Chain B Binding Site BS01

Receptor Information

>4agw Chain B (length=257) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAF
LQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKY
LRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFPI
KWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVE
RGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQ
YQPGENL

Ligand information

Ligand ID

NG7

InChI

InChI=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)

InChIKey

VTWWRKFUHCSCEW-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	FC(F)(F)c1cc(ccc1CN2CCN(CC)CC2)NC(=O)c6cc(c3nc4sc(nc4cc3)NC(=O)C5CC5)ccc6
CACTVS 3.370	CCN1CCN(CC1)Cc2ccc(NC(=O)c3cccc(c3)c4ccc5nc(NC(=O)C6CC6)sc5n4)cc2C(F)(F)F
OpenEye OEToolkits 1.7.6	CCN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)NC(=O)c3cccc(c3)c4ccc5c(n4)sc(n5)NC(=O)C6CC6

Formula

C31 H31 F3 N6 O2 S

Name

3-{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

PDB chain

4agw Chain B Residue 1534 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4agw 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.
Resolution	2.6 Å
Binding residue (original residue number in PDB)	L273 A293 K295 E310 V313 M314 T338 E339 Y340 M341 G344 V383 H384 R385 L393 V402 A403 D404 F405
Binding residue (residue number reindexed from 1)	L16 A36 K38 E53 V56 M57 T81 E82 Y83 M84 G87 V126 H127 R128 L136 V145 A146 D147 F148
Annotation score	1

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

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Molecular Function

View graph for
Biological Process

External links

PDB	RCSB:4agw, PDBe:4agw, PDBj:4agw
PDBsum	4agw
PubMed	20299508
UniProt	P00523\|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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