Structure of PDB 6zf0 Chain A Binding Site BS01

Receptor Information

>6zf0 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

QHT

InChI

InChI=1S/C23H25N3O4S/c1-13-10-14(2)16(4)22(15(13)3)31(29,30)25-18-6-5-7-19(11-18)26-21(17-8-9-17)20(12-24-26)23(27)28/h5-7,10-12,17,25H,8-9H2,1-4H3,(H,27,28)

InChIKey

YMEVYPWCRCGXAH-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(c(c(c1C)S(=O)(=O)Nc2cccc(c2)n3c(c(cn3)C(=O)O)C4CC4)C)C
CACTVS 3.385	Cc1cc(C)c(C)c(c1C)[S](=O)(=O)Nc2cccc(c2)n3ncc(C(O)=O)c3C4CC4

Formula

C23 H25 N3 O4 S

Name

5-cyclopropyl-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid

PDB chain

6zf0 Chain A Residue 712 [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	6zf0 Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
Resolution	1.6 Å
Binding residue (original residue number in PDB)	Y334 S363 R415 G462 R483 S508 S555 A556 Y572 S602 G603
Binding residue (residue number reindexed from 1)	Y10 S39 R91 G138 R159 S184 S231 A232 Y248 S278 G279
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6zf0, PDBe:6zf0, PDBj:6zf0
PDBsum	6zf0
PubMed	33818106
UniProt	Q9Z2X8\|KEAP1_MOUSE Kelch-like ECH-associated protein 1 (Gene Name=Keap1)

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