Structure of PDB 1o4k Chain A Binding Site BS01

Receptor Information
>1o4k 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 IDPSN
InChIInChI=1S/C14H13O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,16,17)
InChIKeyPWDTUFYQEUEVQD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)COP(=O)(O)Oc2ccccc2C=O
CACTVS 3.341O[P](=O)(OCc1ccccc1)Oc2ccccc2C=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CO[P@@](=O)(O)Oc2ccccc2C=O
ACDLabs 10.04O=P(OCc1ccccc1)(Oc2ccccc2C=O)O
CACTVS 3.341O[P@](=O)(OCc1ccccc1)Oc2ccccc2C=O
FormulaC14 H13 O5 P
NameBENZYL 2-FORMYLPHENYL HYDROGEN PHOSPHATE;
PASBN
ChEMBLCHEMBL148630
DrugBankDB03078
ZINCZINC000012503012
PDB chain1o4k 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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PDB1o4k 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.
Resolution1.57 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 score1
Binding affinityPDBbind-CN: -logKd/Ki=2.92,IC50=1.2mM
Enzymatic activity
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
External links
PDB RCSB:1o4k, PDBe:1o4k, PDBj:1o4k
PDBsum1o4k
PubMed14613321
UniProtP12931|SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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