Structure of PDB 1o46 Chain A Binding Site BS01

Receptor Information
>1o46 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 ID903
InChIInChI=1S/C35H36FN3O9/c1-21(40)37-29(19-23-13-16-27(26(18-23)32(43)48-2)35(36,33(44)45)34(46)47)30(41)38-28-10-6-7-17-39(31(28)42)20-22-11-14-25(15-12-22)24-8-4-3-5-9-24/h3-5,8-9,11-16,18,28-29H,6-7,10,17,19-20H2,1-2H3,(H,37,40)(H,38,41)(H,44,45)(H,46,47)/t28-,29-/m0/s1
InChIKeyRLLAUERCSKPFGD-VMPREFPWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H](Cc1ccc(c(c1)C(=O)OC)C(C(=O)O)(C(=O)O)F)C(=O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4
CACTVS 3.341COC(=O)c1cc(C[C@H](NC(C)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O)ccc1C(F)(C(O)=O)C(O)=O
CACTVS 3.341COC(=O)c1cc(C[CH](NC(C)=O)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O)ccc1C(F)(C(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(F)(C(=O)O)c1c(C(=O)OC)cc(cc1)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4
OpenEye OEToolkits 1.5.0CC(=O)NC(Cc1ccc(c(c1)C(=O)OC)C(C(=O)O)(C(=O)O)F)C(=O)NC2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4
FormulaC35 H36 F N3 O9
Name2-{4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-METHOXYCARBONYL-PHENYL}-2-FLUORO-MALONIC ACID;
RU90395
ChEMBLCHEMBL357488
DrugBankDB02432
ZINCZINC000024662085
PDB chain1o46 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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PDB1o46 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.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R14 R34 S36 E37 T38 C44 H60 Y61 K62 G95 L96
Binding residue
(residue number reindexed from 1)		R14 R34 S36 E37 T38 C44 H60 Y61 K62 G95 L96
Annotation score1
Binding affinityMOAD: ic50=10nM
PDBbind-CN: -logKd/Ki=8.00,IC50=10nM
Enzymatic activity
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
External links
PDB RCSB:1o46, PDBe:1o46, PDBj:1o46
PDBsum1o46
PubMed14613321
UniProtP12931|SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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