Structure of PDB 1o4p Chain A Binding Site BS01

Receptor Information
>1o4p 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 ID791
InChIInChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)
InChIKeyWWYDYZMNFQIYPT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(C(=O)O)C(=O)O
CACTVS 3.341OC(=O)C(C(O)=O)c1ccccc1
ACDLabs 10.04O=C(O)C(C(=O)O)c1ccccc1
FormulaC9 H8 O4
Name2-PHENYLMALONIC ACID;
RU78191
ChEMBLCHEMBL78794
DrugBankDB04080
ZINCZINC000008465797
PDB chain1o4p 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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PDB1o4p 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.
Resolution1.9 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=2.5mM
PDBbind-CN: -logKd/Ki=2.60,IC50=2.5mM
BindingDB: IC50=200000nM
Enzymatic activity
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
External links
PDB RCSB:1o4p, PDBe:1o4p, PDBj:1o4p
PDBsum1o4p
PubMed14613321
UniProtP12931|SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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