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BioLiP

Structure of PDB 1o4f Chain A Binding Site BS01

Receptor Information
>1o4f 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 ID790
InChIInChI=1S/C9H12NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10H,2,4,6H2,(H2,11,12,13)
InChIKeyNSJSAHCLJYVEDM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[P](O)(=O)Oc1cccc2CCCNc12
ACDLabs 10.04O=P(O)(O)Oc1cccc2c1NCCC2
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)OP(=O)(O)O)NCCC2
FormulaC9 H12 N O4 P
Name1,2,3,4-TETRAHYDROQUINOLIN-8-YL DIHYDROGEN PHOSPHATE;
RU79073
ChEMBLCHEMBL358860
DrugBankDB03525
ZINCZINC000012503720
PDB chain1o4f 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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PDB1o4f 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.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R14 R34 E37 T38 K62
Binding residue
(residue number reindexed from 1)		R14 R34 E37 T38 K62
Annotation score1
Binding affinityMOAD: ic50=0.3mM
PDBbind-CN: -logKd/Ki=3.52,IC50=0.3mM
Enzymatic activity
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
External links
PDB RCSB:1o4f, PDBe:1o4f, PDBj:1o4f
PDBsum1o4f
PubMed14613321
UniProtP12931|SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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