Structure of PDB 6zey Chain A Binding Site BS01

Receptor Information

>6zey Chain A (length=288) 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
HTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEP

Ligand information

Ligand ID

QGZ

InChI

InChI=1S/C19H17N3O4S/c23-19(24)17-12-20-22(18(17)13-9-10-13)15-6-4-5-14(11-15)21-27(25,26)16-7-2-1-3-8-16/h1-8,11-13,21H,9-10H2,(H,23,24)

InChIKey

IDKJYWWTGIDTLE-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	OC(=O)c1cnn(c2cccc(N[S](=O)(=O)c3ccccc3)c2)c1C4CC4
OpenEye OEToolkits 2.0.7	c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)n3c(c(cn3)C(=O)O)C4CC4

Formula

C19 H17 N3 O4 S

Name

5-cyclopropyl-1-[3-(phenylsulfonylamino)phenyl]pyrazole-4-carboxylic acid

PDB chain

6zey Chain A Residue 706 [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	6zey Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
Resolution	1.801 Å
Binding residue (original residue number in PDB)	Y334 R415 G462 R483 S508 S555 A556 S602 G603
Binding residue (residue number reindexed from 1)	Y10 R91 G138 R159 S184 S231 A232 S278 G279
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6zey, PDBe:6zey, PDBj:6zey
PDBsum	6zey
PubMed	33818106
UniProt	Q9Z2X8\|KEAP1_MOUSE Kelch-like ECH-associated protein 1 (Gene Name=Keap1)

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