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BioLiP

Structure of PDB 7off Chain A Binding Site BS01

Receptor Information
>7off Chain A (length=291) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGG
LLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVID
GHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLL
YAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAA
GGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGY
DGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPC
Ligand information
Ligand IDVCB
InChIInChI=1S/C22H15NO4/c24-20-15-10-5-4-9-14(15)18-16(20)11-6-12-17(18)21(25)23-19(22(26)27)13-7-2-1-3-8-13/h1-12,19H,(H,23,25)(H,26,27)/t19-/m1/s1
InChIKeyJJNHPDOJBUAQDZ-LJQANCHMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)[C@H](NC(=O)c1cccc2C(=O)c3ccccc3c12)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H](C(=O)O)NC(=O)c2cccc3c2-c4ccccc4C3=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(C(=O)O)NC(=O)c2cccc3c2-c4ccccc4C3=O
CACTVS 3.385OC(=O)[CH](NC(=O)c1cccc2C(=O)c3ccccc3c12)c4ccccc4
FormulaC22 H15 N O4
Name(2~{R})-2-[(9-oxidanylidenefluoren-4-yl)carbonylamino]-2-phenyl-ethanoic acid
ChEMBL
DrugBank
ZINCZINC000005203789
PDB chain7off Chain A Residue 712 [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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PDB7off Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
Resolution1.37 Å
Binding residue
(original residue number in PDB)		R415 R483 S508 G509 Y525 Q530 S555 Y572 F577
Binding residue
(residue number reindexed from 1)		R93 R161 S186 G187 Y203 Q208 S233 Y250 F255
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7off, PDBe:7off, PDBj:7off
PDBsum7off
PubMed36263945
UniProtQ9Z2X8|KEAP1_MOUSE Kelch-like ECH-associated protein 1 (Gene Name=Keap1)

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