Structure of PDB 7ofa Chain A Binding Site BS01

Receptor Information
>7ofa Chain A (length=289) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLL
YAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGH
IYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYA
VGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGG
YDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDG
HTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPC
Ligand information
Ligand IDVBT
InChIInChI=1S/C6H2Cl2FNO2/c7-4-2(6(11)12)1-3(9)5(8)10-4/h1H,(H,11,12)
InChIKeyLTDGKGCHRNNCAC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1cc(F)c(Cl)nc1Cl
OpenEye OEToolkits 2.0.7c1c(c(nc(c1F)Cl)Cl)C(=O)O
FormulaC6 H2 Cl2 F N O2
Name2,6-bis(chloranyl)-5-fluoranyl-pyridine-3-carboxylic acid
ChEMBLCHEMBL5220253
DrugBank
ZINCZINC000000403189
PDB chain7ofa 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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PDB7ofa Development of Noncovalent Small-Molecule Keap1-Nrf2 Inhibitors by Fragment-Based Drug Discovery.
Resolution2.22 Å
Binding residue
(original residue number in PDB)		R415 I461 R483 S508 G509 Y525 A556
Binding residue
(residue number reindexed from 1)		R91 I137 R159 S184 G185 Y201 A232
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7ofa, PDBe:7ofa, PDBj:7ofa
PDBsum7ofa
PubMed36263945
UniProtQ9Z2X8|KEAP1_MOUSE Kelch-like ECH-associated protein 1 (Gene Name=Keap1)

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