Structure of PDB 1o4g Chain A Binding Site BS01

Receptor Information

>1o4g Chain A (length=106) Species: 9606 (Homo sapiens)

SIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDF
DNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRL
TTVCPT

Ligand information

• Ligand ID: I59
• InChI: InChI=1S/C11H11O4P/c12-11(16(13,14)15)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H,(H2,13,14,15)/t11-/m0/s1
• InChIKey: AXIBZLYWMBUYRV-NSHDSACASA-N
• SMILES:
  ACDLabs 10.04: O=P(O)(O)C(O)c2cccc1ccccc12
  CACTVS 3.341: O[C@H](c1cccc2ccccc12)[P](O)(O)=O
  OpenEye OEToolkits 1.5.0: c1ccc2c(c1)cccc2[C@@H](O)P(=O)(O)O
  CACTVS 3.341: O[CH](c1cccc2ccccc12)[P](O)(O)=O
  OpenEye OEToolkits 1.5.0: c1ccc2c(c1)cccc2C(O)P(=O)(O)O
• Formula: C11 H11 O4 P
• Name: HYDROXY(1-NAPHTHYL)METHYLPHOSPHONIC ACID;
  DPI59
• DrugBank: DB03217
• ZINC: ZINC000002047566
• PDB chain: 1o4g Chain A Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1o4g 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: 1.55 Å
• Binding residue (original residue number in PDB): R14 R34 S36 E37 T38 T39 C44
• Binding residue (residue number reindexed from 1): R14 R34 S36 E37 T38 T39 C44
• Annotation score: 1
• Binding affinity: MOAD: ic50>5mM
  PDBbind-CN: -logKd/Ki=2.30,IC50>5mM

Enzymatic activity

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

External links

• PDB: RCSB:1o4g, PDBe:1o4g, PDBj:1o4g
• PDBsum: 1o4g
• PubMed: 14613321
• UniProt: P12931|SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)