Structure of PDB 1o4q Chain A Binding Site BS01

Receptor Information
>1o4q 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 ID256
InChIInChI=1S/C8H8O5S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H,11,12,13)/t7-/m1/s1
InChIKeyUSNMCXDGQQVYSW-SSDOTTSWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@H](C(=O)O)S(=O)(=O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(C(=O)O)S(=O)(=O)O
CACTVS 3.341OC(=O)[C@@H](c1ccccc1)[S](O)(=O)=O
ACDLabs 10.04O=S(=O)(O)C(C(=O)O)c1ccccc1
CACTVS 3.341OC(=O)[CH](c1ccccc1)[S](O)(=O)=O
FormulaC8 H8 O5 S
NamePHENYL(SULFO)ACETIC ACID;
RU79256
ChEMBL
DrugBankDB01866
ZINCZINC000001681752
PDB chain1o4q 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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PDB1o4q 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)		R14 R34 S36 E37 T38 H60 K62
Binding residue
(residue number reindexed from 1)		R14 R34 S36 E37 T38 H60 K62
Annotation score1
Binding affinityMOAD: ic50=3.2mM
PDBbind-CN: -logKd/Ki=2.49,IC50=3.2mM
BindingDB: IC50=3230000000nM
Enzymatic activity
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
External links
PDB RCSB:1o4q, PDBe:1o4q, PDBj:1o4q
PDBsum1o4q
PubMed14613321
UniProtP12931|SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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