Structure of PDB 1o4o Chain A Binding Site BS01

Receptor Information
>1o4o 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 IDHPS
InChIInChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
InChIKeyCMPQUABWPXYYSH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(Oc1ccccc1)(O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)OP(=O)(O)O
CACTVS 3.341O[P](O)(=O)Oc1ccccc1
FormulaC6 H7 O4 P
NamePHENYL DIHYDROGEN PHOSPHATE;
PHENYLPHOSPHATE
ChEMBLCHEMBL26128
DrugBankDB03298
ZINCZINC000001529512
PDB chain1o4o 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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PDB1o4o 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)		K54 K59 G95 L96 C97
Binding residue
(residue number reindexed from 1)		K54 K59 G95 L96 C97
Annotation score1
Binding affinityMOAD: ic50=3.5mM
PDBbind-CN: -logKd/Ki=2.46,IC50=3.5mM
BindingDB: IC50=5000000nM
Enzymatic activity
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
External links
PDB RCSB:1o4o, PDBe:1o4o, PDBj:1o4o
PDBsum1o4o
PubMed14613321
UniProtP12931|SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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