Structure of PDB 1o4r Chain A Binding Site BS01

Receptor Information
>1o4r Chain A (length=105) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDF
DNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRL
TTVCP
Ligand information
Ligand ID787
InChIInChI=1S/C7H10O6P2/c8-14(9,10)7(15(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H2,8,9,10)(H2,11,12,13)
InChIKeyFRLTXWJJMCIUNT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(P(=O)(O)O)P(=O)(O)O
CACTVS 3.341O[P](O)(=O)C(c1ccccc1)[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)C(c1ccccc1)P(=O)(O)O
FormulaC7 H10 O6 P2
Name(PHENYL-PHOSPHONO-METHYL)-PHOSPHONIC ACID;
RU78783
ChEMBLCHEMBL148732
DrugBankDB02908
ZINCZINC000002047561
PDB chain1o4r 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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PDB1o4r 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.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		R14 R34 S36 E37 T38 C44 H60 K62
Binding residue
(residue number reindexed from 1)		R14 R34 S36 E37 T38 C44 H60 K62
Annotation score1
Binding affinityMOAD: ic50=3.9mM
PDBbind-CN: -logKd/Ki=2.41,IC50=3.9mM
Enzymatic activity
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
External links
PDB RCSB:1o4r, PDBe:1o4r, PDBj:1o4r
PDBsum1o4r
PubMed14613321
UniProtP12931|SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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