Structure of PDB 1o45 Chain A Binding Site BS01

Receptor Information
>1o45 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 ID687
InChIInChI=1S/C31H34N3O8P/c1-21(36)32-28(18-23-12-15-29(26(17-23)20-35)42-43(39,40)41)30(37)33-27-9-5-6-16-34(31(27)38)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,27-28H,5-6,9,16,18-19H2,1H3,(H,32,36)(H,33,37)(H2,39,40,41)/t27-,28-/m0/s1
InChIKeySAFPHFWYRLLBFO-NSOVKSMOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)NC(Cc1ccc(c(c1)C=O)OP(=O)(O)O)C(=O)NC2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4
CACTVS 3.341CC(=O)N[C@@H](Cc1ccc(O[P](O)(O)=O)c(C=O)c1)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O
ACDLabs 10.04O=Cc1cc(ccc1OP(=O)(O)O)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H](Cc1ccc(c(c1)C=O)OP(=O)(O)O)C(=O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4
CACTVS 3.341CC(=O)N[CH](Cc1ccc(O[P](O)(O)=O)c(C=O)c1)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O
FormulaC31 H34 N3 O8 P
NameN-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]-3-FORMYL-O-PHOSPHONOTYROSINAMIDE;
RU84687
ChEMBLCHEMBL78455
DrugBankDB01678
ZINCZINC000003979519
PDB chain1o45 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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PDB1o45 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.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R14 R34 S36 E37 Y43 C44 H60 Y61 K62 I73 G95 L96
Binding residue
(residue number reindexed from 1)		R14 R34 S36 E37 Y43 C44 H60 Y61 K62 I73 G95 L96
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.60,IC50=0.25nM
BindingDB: IC50=0.25nM
Enzymatic activity
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
External links
PDB RCSB:1o45, PDBe:1o45, PDBj:1o45
PDBsum1o45
PubMed14613321
UniProtP12931|SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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