Structure of PDB 1o47 Chain A Binding Site BS01

Receptor Information
>1o47 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 ID822
InChIInChI=1S/C31H34F2N3O6P/c1-21(37)34-28(19-22-12-16-26(17-13-22)31(32,33)43(40,41)42)29(38)35-27-9-5-6-18-36(30(27)39)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,34,37)(H,35,38)(H2,40,41,42)/t27-,28-/m0/s1
InChIKeyLVZDQVATAQEMCX-NSOVKSMOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)NC(Cc1ccc(cc1)C(F)(F)P(=O)(O)O)C(=O)NC2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)P(=O)(O)O)C(=O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4
CACTVS 3.341CC(=O)N[C@@H](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O
CACTVS 3.341CC(=O)N[CH](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O
ACDLabs 10.04FC(F)(c1ccc(cc1)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4)P(=O)(O)O
FormulaC31 H34 F2 N3 O6 P
NameN-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]-4-[DIFLUORO(PHOSPHONO)METHYL]PHENYLALANINAMIDE;
RU82209
ChEMBLCHEMBL1160756
DrugBankDB03591
ZINCZINC000003964430
PDB chain1o47 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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PDB1o47 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 C44 H60 Y61 I73 G95 L96
Binding residue
(residue number reindexed from 1)		R14 R34 S36 E37 C44 H60 Y61 I73 G95 L96
Annotation score1
Binding affinityMOAD: ic50=4nM
PDBbind-CN: -logKd/Ki=8.40,IC50=4nM
BindingDB: IC50=5nM
Enzymatic activity
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
External links
PDB RCSB:1o47, PDBe:1o47, PDBj:1o47
PDBsum1o47
PubMed14613321
UniProtP12931|SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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