Structure of PDB 3f3u Chain A Binding Site BS01

Receptor Information
>3f3u 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]
KDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEA
FLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGCLLDFLKGEMGK
YLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFG
LFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVL
DQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTS
TEPQYQPGENL
Ligand information
Ligand ID1AW
InChIInChI=1S/C20H23N5O/c1-20(2,3)17-13-18(23-19(26)22-15-9-5-4-6-10-15)25(24-17)16-11-7-8-14(21)12-16/h4-13H,21H2,1-3H3,(H2,22,23,26)
InChIKeyDHNYNLNKNQJSHF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(n1)c3cccc(N)c3
OpenEye OEToolkits 1.5.0CC(C)(C)c1cc(n(n1)c2cccc(c2)N)NC(=O)Nc3ccccc3
ACDLabs 10.04O=C(Nc1ccccc1)Nc3cc(nn3c2cc(ccc2)N)C(C)(C)C
FormulaC20 H23 N5 O
Name1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea;
1-[2-(3-Amino-phenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-phenyl-urea
ChEMBLCHEMBL87580
DrugBankDB06883
ZINCZINC000013474626
PDB chain3f3u Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3f3u A new screening assay for allosteric inhibitors of cSrc
Resolution2.5 Å
Binding residue
(original residue number in PDB)		E310 M314 A403 D404 F405
Binding residue
(residue number reindexed from 1)		E54 M58 A147 D148 F149
Annotation score1
Binding affinityMOAD: Kd=18uM
PDBbind-CN: -logKd/Ki=4.74,Kd=18uM
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404 F424
Catalytic site (residue number reindexed from 1) D130 R132 A134 N135 D148 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

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Molecular Function
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Biological Process
External links
PDB RCSB:3f3u, PDBe:3f3u, PDBj:3f3u
PDBsum3f3u
PubMed19396179
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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