Structure of PDB 1o4j Chain A Binding Site BS01

Receptor Information
>1o4j Chain A (length=106) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDF
DNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRL
TTVCPT
Ligand information
Ligand IDIS2
InChIInChI=1S/C9H12NO4P/c1-2-7-3-5-8(6-4-7)10-9(11)15(12,13)14/h3-6H,2H2,1H3,(H,10,11)(H2,12,13,14)
InChIKeyKGNSYMGWPCEFDZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCc1ccc(NC(=O)[P](O)(O)=O)cc1
OpenEye OEToolkits 1.5.0CCc1ccc(cc1)NC(=O)P(=O)(O)O
FormulaC9 H12 N O4 P
Name[(4-ETHYLPHENYL)AMINO]CARBONYLPHOSPHONIC ACID;
ISO24
ChEMBLCHEMBL284362
DrugBankDB03628
ZINC
PDB chain1o4j Chain A Residue 300 [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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PDB1o4j 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.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		R14 R34 S36 E37 T38 C44
Binding residue
(residue number reindexed from 1)		R14 R34 S36 E37 T38 C44
Annotation score1
Binding affinityMOAD: ic50=4.4mM
PDBbind-CN: -logKd/Ki=2.36,IC50=4.4mM
BindingDB: IC50=4400000nM
Enzymatic activity
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
External links
PDB RCSB:1o4j, PDBe:1o4j, PDBj:1o4j
PDBsum1o4j
PubMed14613321
UniProtP12931|SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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