Structure of PDB 6qmd Chain A Binding Site BS02

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 ID

J6N

InChI

InChI=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

InChIKey

LCHKWRPFWJXZAW-CYBMUJFWSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1c2ccc(cc2nn1)C(CC(=O)O)c3ccc(cc3)Cl
OpenEye OEToolkits 2.0.7	Cn1c2ccc(cc2nn1)[C@H](CC(=O)O)c3ccc(cc3)Cl
CACTVS 3.385	Cn1nnc2cc(ccc12)[C@H](CC(O)=O)c3ccc(Cl)cc3
CACTVS 3.385	Cn1nnc2cc(ccc12)[CH](CC(O)=O)c3ccc(Cl)cc3

Formula

C16 H14 Cl N3 O2

Name

(3~{R})-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid

PDB chain

6qmd Chain A Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6qmd 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.
Resolution	1.94 Å
Binding residue (original residue number in PDB)	Y334 Y572 F577
Binding residue (residue number reindexed from 1)	Y10 Y248 F253
Annotation score	1
Binding affinity	MOAD: ic50=170uM PDBbind-CN: -logKd/Ki=3.77,IC50=170uM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6qmd, PDBe:6qmd, PDBj:6qmd
PDBsum	6qmd
PubMed	30973731
UniProt	Q9Z2X8\|KEAP1_MOUSE Kelch-like ECH-associated protein 1 (Gene Name=Keap1)

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