Structure of PDB 1bkm Chain A Binding Site BS01

Receptor Information
>1bkm 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]
EEWYFGKITRRESEALLLNPENPRGTFLVRESETTKGAYCLSVSDFDNAK
GLNVKHYKIRKLDSGGFYITSRTQFSSLQQLVAYYSKHADGLCHRLTNVC
PT
Ligand information
Ligand ID1C5
InChIInChI=1S/C26H39N4O10P/c1-16(31)28-22(15-18-7-10-19(11-8-18)40-41(37,38)39)26(36)30-21(13-14-23(32)33)25(35)29-20(24(27)34)12-9-17-5-3-2-4-6-17/h7-8,10-11,17,20-22H,2-6,9,12-15H2,1H3,(H2,27,34)(H,28,31)(H,29,35)(H,30,36)(H,32,33)(H2,37,38,39)/t20-,21+,22+/m1/s1
InChIKeyMYZLOAXXVDGNMQ-FSSWDIPSSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)Oc1ccc(cc1)CC(NC(=O)C)C(=O)NC(C(=O)NC(C(=O)N)CCC2CCCCC2)CCC(=O)O
CACTVS 3.341CC(=O)N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CCC2CCCCC2)C(N)=O
OpenEye OEToolkits 1.5.0CC(=O)NC(Cc1ccc(cc1)OP(=O)(O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC2CCCCC2)C(=O)N
CACTVS 3.341CC(=O)N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H](CCC2CCCCC2)C(N)=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H](Cc1ccc(cc1)OP(=O)(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CCC2CCCCC2)C(=O)N
FormulaC26 H39 N4 O10 P
Name[[O-PHOSPHONO-N-ACETYL-TYROSINYL]-GLUTAMYL-3[CYCLOHEXYLMETHYL]ALANINYL]-AMINE
ChEMBLCHEMBL273628
DrugBank
ZINCZINC000015291138
PDB chain1bkm 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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PDB1bkm Binding of a High Affinity Phosphotyrosyl Peptide to the Src Sh2 Domain: Crystal Structures of the Complexed and Peptide-Free Forms
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R12 R32 S34 E35 T36 H58 Y59 K60 T72 G93
Binding residue
(residue number reindexed from 1)		R10 R30 S32 E33 T34 H56 Y57 K58 T70 G91
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.74,IC50=1.8uM
Enzymatic activity
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
External links
PDB RCSB:1bkm, PDBe:1bkm, PDBj:1bkm
PDBsum1bkm
PubMed
UniProtP00524|SRC_RSVSA Tyrosine-protein kinase transforming protein Src (Gene Name=V-SRC)

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