Structure of PDB 1o4a Chain A Binding Site BS01

Receptor Information
>1o4a 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 ID197
InChIInChI=1S/C32H33N3O6/c1-21(37)33-29(18-23-12-15-27(32(40)41)26(17-23)20-36)30(38)34-28-9-5-6-16-35(31(28)39)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,28-29H,5-6,9,16,18-19H2,1H3,(H,33,37)(H,34,38)(H,40,41)/t28-,29-/m0/s1
InChIKeyWKTQBTSOHBKBRW-VMPREFPWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[CH](Cc1ccc(C(O)=O)c(C=O)c1)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O
CACTVS 3.341CC(=O)N[C@@H](Cc1ccc(C(O)=O)c(C=O)c1)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O
ACDLabs 10.04O=Cc1cc(ccc1C(=O)O)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)C(=O)O)C(=O)NC2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H](Cc1ccc(c(c1)C=O)C(=O)O)C(=O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4
FormulaC32 H33 N3 O6
Name4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO-AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-FORMYL-BENZOIC ACID;
RU82197
ChEMBLCHEMBL358866
DrugBankDB03268
ZINCZINC000014880680
PDB chain1o4a 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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PDB1o4a 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.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		R14 R34 S36 E37 T38 C44 H60 Y61 K62 Y89 G95 L96
Binding residue
(residue number reindexed from 1)		R14 R34 S36 E37 T38 C44 H60 Y61 K62 Y89 G95 L96
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.92,IC50=120nM
Enzymatic activity
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
External links
PDB RCSB:1o4a, PDBe:1o4a, PDBj:1o4a
PDBsum1o4a
PubMed14613321
UniProtP12931|SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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