Structure of PDB 1o4i Chain A Binding Site BS01

Receptor Information

>1o4i Chain A (length=106) Species: 9606 (Homo sapiens)

SIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDF
DNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRL
TTVCPT

Ligand information

• Ligand ID: 219
• InChI: InChI=1S/C14H19O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,16,17)
• InChIKey: YBEVTZVQKMYQPM-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: c1ccc(c(c1)OP(O)(OCC2CCCCC2)=O)C=O
  OpenEye OEToolkits 1.7.6: c1ccc(c(c1)C=O)OP(=O)(O)OCC2CCCCC2
  OpenEye OEToolkits 1.7.6: c1ccc(c(c1)C=O)O[P@@](=O)(O)OCC2CCCCC2
  CACTVS 3.385: O[P](=O)(OCC1CCCCC1)Oc2ccccc2C=O
• Formula: C14 H19 O5 P
• Name: cyclohexylmethyl 2-formylphenyl hydrogen (S)-phosphate;
  PAS219
• ChEMBL: CHEMBL24811
• DrugBank: DB03114
• ZINC: ZINC000012503069
• PDB chain: 1o4i Chain A Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1o4i Requirements for specific binding of low affinity inhibitor fragments to the SH2 domain of (pp60)Src are identical to those for high affinity binding of full length inhibitors.
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): R14 R34 S36 E37 T38 C44 H60 Y61 K62
• Binding residue (residue number reindexed from 1): R14 R34 S36 E37 T38 C44 H60 Y61 K62
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=2.64,IC50=2.3mM
  BindingDB: IC50=2300000nM

Enzymatic activity

• Enzyme Commision number: 2.7.10.2: non-specific protein-tyrosine kinase.

External links

• PDB: RCSB:1o4i, PDBe:1o4i, PDBj:1o4i
• PDBsum: 1o4i
• PubMed: 14613321
• UniProt: P12931|SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)