Structure of PDB 1o48 Chain A Binding Site BS01

Receptor Information
>1o48 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 ID853
InChIInChI=1S/C33H35N3O7/c1-21(37)34-29(18-23-12-15-26(19-30(38)39)27(17-23)33(42)43)31(40)35-28-9-5-6-16-36(32(28)41)20-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,28-29H,5-6,9,16,18-20H2,1H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)/t28-,29-/m0/s1
InChIKeyCEKLBQMULVLLTD-VMPREFPWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[C@@H](Cc1ccc(CC(O)=O)c(c1)C(O)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O
OpenEye OEToolkits 1.5.0CC(=O)NC(Cc1ccc(c(c1)C(=O)O)CC(=O)O)C(=O)NC2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H](Cc1ccc(c(c1)C(=O)O)CC(=O)O)C(=O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4
CACTVS 3.341CC(=O)N[CH](Cc1ccc(CC(O)=O)c(c1)C(O)=O)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O
ACDLabs 10.04O=C(O)c1cc(ccc1CC(=O)O)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4
FormulaC33 H35 N3 O7
Name5-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-CARBOXYMETHYL-BENZOIC ACID;
RU85053
ChEMBLCHEMBL432359
DrugBankDB03712
ZINCZINC000014880878
PDB chain1o48 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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PDB1o48 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.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		R14 R34 E37 T38 C44 H60 Y61 K62 I73 Y89 G95 L96
Binding residue
(residue number reindexed from 1)		R14 R34 E37 T38 C44 H60 Y61 K62 I73 Y89 G95 L96
Annotation score1
Binding affinityMOAD: ic50=450nM
PDBbind-CN: -logKd/Ki=6.35,IC50=450nM
BindingDB: IC50=450nM
Enzymatic activity
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
External links
PDB RCSB:1o48, PDBe:1o48, PDBj:1o48
PDBsum1o48
PubMed14613321
UniProtP12931|SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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