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Structure of PDB 8xgv Chain A Binding Site BS01

Receptor Information
>8xgv Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APKVGRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVV
GGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGV
IDGHIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNR
LLYAVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIY
AAGGYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLG
GYDGHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVTMEPC
Ligand information
Ligand IDA1LVC
InChIInChI=1S/C27H29FN2O4/c1-4-34-23-6-5-15-29-22(23)16-19-9-13-20(14-10-19)24(28)26(31)30-25(18(3)27(32)33)21-11-7-17(2)8-12-21/h5-15,18,24-25H,4,16H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyBFXQKBUFKIVUSI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1cccnc1Cc2ccc(cc2)[C@@H](C(=O)N[C@H](c3ccc(cc3)C)[C@@H](C)C(=O)O)F
CACTVS 3.385CCOc1cccnc1Cc2ccc(cc2)[C@H](F)C(=O)N[C@@H]([C@H](C)C(O)=O)c3ccc(C)cc3
CACTVS 3.385CCOc1cccnc1Cc2ccc(cc2)[CH](F)C(=O)N[CH]([CH](C)C(O)=O)c3ccc(C)cc3
OpenEye OEToolkits 2.0.7CCOc1cccnc1Cc2ccc(cc2)C(C(=O)NC(c3ccc(cc3)C)C(C)C(=O)O)F
FormulaC27 H29 F N2 O4
Name(2~{R},3~{S})-3-[[(2~{S})-2-[4-[(3-ethoxypyridin-2-yl)methyl]phenyl]-2-fluoranyl-ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8xgv Chain A Residue 701 [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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PDB8xgv Optimization Efforts for Identification of Novel Highly Potent Keap1-Nrf2 Protein-Protein Interaction Inhibitors.
Resolution1.42 Å
Binding residue
(original residue number in PDB)		Y334 R415 G462 F478 R483 S508 G509 Y525 Q530 S555 A556 Y572 F577
Binding residue
(residue number reindexed from 1)		Y14 R95 G142 F158 R163 S188 G189 Y205 Q210 S235 A236 Y252 F257
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8xgv, PDBe:8xgv, PDBj:8xgv
PDBsum8xgv
PubMed38408347
UniProtQ14145|KEAP1_HUMAN Kelch-like ECH-associated protein 1 (Gene Name=KEAP1)

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