Structure of PDB 1o4e Chain A Binding Site BS01

Receptor Information

>1o4e 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

InChI=1S/C9H9O6P/c1-6-2-7(4-10)9(8(3-6)5-11)15-16(12,13)14/h2-5H,1H3,(H2,12,13,14)

NAYNUXXSJZLKPW-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1cc(c(c(c1)C=O)OP(=O)(O)O)C=O
ACDLabs 10.04	O=P(Oc1c(cc(cc1C=O)C)C=O)(O)O
CACTVS 3.341	Cc1cc(C=O)c(O[P](O)(O)=O)c(C=O)c1

Formula

C9 H9 O6 P

Name

2,6-DIFORMYL-4-METHYLPHENYL DIHYDROGEN PHOSPHATE;
RU78299

ZINC000012503945

PDB chain

1o4e Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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PDB	1o4e 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	2.0 Å
Binding residue (original residue number in PDB)	R14 R34 S36 E37 C44 H60 Y61 K62
Binding residue (residue number reindexed from 1)	R14 R34 S36 E37 C44 H60 Y61 K62
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=3.30,IC50=0.5mM BindingDB: IC50=39000nM

Enzymatic activity

Enzyme Commision number

2.7.10.2: non-specific protein-tyrosine kinase.

External links

PDB	RCSB:1o4e, PDBe:1o4e, PDBj:1o4e
PDBsum	1o4e
PubMed	14613321
UniProt	P12931\|SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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