Structure of PDB 6qmd Chain A Binding Site BS01

Receptor Information
>6qmd 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 IDJ6N
InChIInChI=1S/C16H14ClN3O2/c1-20-15-7-4-11(8-14(15)18-19-20)13(9-16(21)22)10-2-5-12(17)6-3-10/h2-8,13H,9H2,1H3,(H,21,22)/t13-/m1/s1
InChIKeyLCHKWRPFWJXZAW-CYBMUJFWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1c2ccc(cc2nn1)C(CC(=O)O)c3ccc(cc3)Cl
OpenEye OEToolkits 2.0.7Cn1c2ccc(cc2nn1)[C@H](CC(=O)O)c3ccc(cc3)Cl
CACTVS 3.385Cn1nnc2cc(ccc12)[C@H](CC(O)=O)c3ccc(Cl)cc3
CACTVS 3.385Cn1nnc2cc(ccc12)[CH](CC(O)=O)c3ccc(Cl)cc3
FormulaC16 H14 Cl N3 O2
Name(3~{R})-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
ChEMBLCHEMBL4572418
DrugBank
ZINCZINC000653915645
PDB chain6qmd Chain A Residue 702 [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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PDB6qmd Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		R415 G462 R483 S508 G509 Y525 S555 A556
Binding residue
(residue number reindexed from 1)		R91 G138 R159 S184 G185 Y201 S231 A232
Annotation score1
Binding affinityMOAD: ic50=170uM
PDBbind-CN: -logKd/Ki=3.77,IC50=170uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6qmd, PDBe:6qmd, PDBj:6qmd
PDBsum6qmd
PubMed30973731
UniProtQ9Z2X8|KEAP1_MOUSE Kelch-like ECH-associated protein 1 (Gene Name=Keap1)

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