Structure of PDB 1o4h Chain A Binding Site BS01

Receptor Information
>1o4h 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 ID772
InChIInChI=1S/C10H7N2O4P/c11-6-8-5-4-7-2-1-3-9(10(7)12-8)16-17(13,14)15/h1-5H,(H2,13,14,15)
InChIKeyNQLPTOOPFMPCHQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)Oc1cccc2ccc(C#N)nc12
CACTVS 3.341O[P](O)(=O)Oc1cccc2ccc(nc12)C#N
OpenEye OEToolkits 1.5.0c1cc2ccc(nc2c(c1)OP(=O)(O)O)C#N
FormulaC10 H7 N2 O4 P
Name2-CYANOQUINOLIN-8-YL DIHYDROGEN PHOSPHATE;
RU79072
ChEMBLCHEMBL149603
DrugBankDB02762
ZINCZINC000002047565
PDB chain1o4h 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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PDB1o4h 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.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		R14 R34 E37 C44
Binding residue
(residue number reindexed from 1)		R14 R34 E37 C44
Annotation score1
Binding affinityMOAD: ic50=3.6mM
PDBbind-CN: -logKd/Ki=2.44,IC50=3.6mM
Enzymatic activity
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
External links
PDB RCSB:1o4h, PDBe:1o4h, PDBj:1o4h
PDBsum1o4h
PubMed14613321
UniProtP12931|SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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