Structure of PDB 1skj Chain A Binding Site BS01

Receptor Information
>1skj Chain A (length=102) Species: 11886 (Rous sarcoma virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEWYFGKITRRESERLLLNPENPRGTFLVRESETTKGAYCLSVSDFDNAK
GLNVKHYKIRKLDSGGFYITSRTQFSSLQQLVAYYSKHADGLCHRLTNVC
PT
Ligand information
Ligand IDUR2
InChIInChI=1S/C25H38N3O10P/c1-27(15-5-8-18-6-3-2-4-7-18)24(33)21(13-14-22(29)30)26-25(34)28(17-23(31)32)16-19-9-11-20(12-10-19)38-39(35,36)37/h9-12,18,21H,2-8,13-17H2,1H3,(H,26,34)(H,29,30)(H,31,32)(H2,35,36,37)/t21-/m0/s1
InChIKeyJSBQUMXQEBZYPW-NRFANRHFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(CCCC1CCCCC1)C(=O)[CH](CCC(O)=O)NC(=O)N(CC(O)=O)Cc2ccc(O[P](O)(O)=O)cc2
OpenEye OEToolkits 1.5.0CN(CCCC1CCCCC1)C(=O)C(CCC(=O)O)NC(=O)N(Cc2ccc(cc2)OP(=O)(O)O)CC(=O)O
OpenEye OEToolkits 1.5.0CN(CCCC1CCCCC1)C(=O)[C@H](CCC(=O)O)NC(=O)N(Cc2ccc(cc2)OP(=O)(O)O)CC(=O)O
CACTVS 3.341CN(CCCC1CCCCC1)C(=O)[C@H](CCC(O)=O)NC(=O)N(CC(O)=O)Cc2ccc(O[P](O)(O)=O)cc2
ACDLabs 10.04O=P(O)(O)Oc1ccc(cc1)CN(C(=O)NC(C(=O)N(CCCC2CCCCC2)C)CCC(=O)O)CC(=O)O
FormulaC25 H38 N3 O10 P
Name4-[3-CARBOXYMETHYL-3-(4-PHOSPHONOOXY-BENZYL)-UREIDO]-4-[(3-CYCLOHEXYL-PROPYL)-METHYL-CARBAMOYL]BUTYRIC ACID
ChEMBLCHEMBL420910
DrugBankDB01773
ZINCZINC000014880066
PDB chain1skj Chain A Residue 113 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1skj Design, synthesis, and cocrystal structure of a nonpeptide Src SH2 domain ligand.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R32 S34 T36 C42 H58 Y59 K60 I71 G93
Binding residue
(residue number reindexed from 1)		R30 S32 T34 C40 H56 Y57 K58 I69 G91
Annotation score1
Binding affinityMOAD: ic50=7uM
PDBbind-CN: -logKd/Ki=5.15,IC50=7.0uM
Enzymatic activity
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
External links
PDB RCSB:1skj, PDBe:1skj, PDBj:1skj
PDBsum1skj
PubMed9371236
UniProtP00524|SRC_RSVSA Tyrosine-protein kinase transforming protein Src (Gene Name=V-SRC)

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