Structure of PDB 6qmj Chain A Binding Site BS01

Receptor Information
>6qmj 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 IDJ6K
InChIInChI=1S/C26H28N4O5S/c1-17-10-11-18(12-20(17)16-29(2)36(33,34)21-8-6-5-7-9-21)22(15-25(31)32)19-13-23-26(24(14-19)35-4)30(3)28-27-23/h5-14,22H,15-16H2,1-4H3,(H,31,32)/t22-/m0/s1
InChIKeyVVWDXVKKAYFKNL-QFIPXVFZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(cc2nnn(C)c12)[CH](CC(O)=O)c3ccc(C)c(CN(C)[S](=O)(=O)c4ccccc4)c3
CACTVS 3.385COc1cc(cc2nnn(C)c12)[C@@H](CC(O)=O)c3ccc(C)c(CN(C)[S](=O)(=O)c4ccccc4)c3
OpenEye OEToolkits 2.0.7Cc1ccc(cc1CN(C)S(=O)(=O)c2ccccc2)[C@H](CC(=O)O)c3cc4c(c(c3)OC)n(nn4)C
OpenEye OEToolkits 2.0.7Cc1ccc(cc1CN(C)S(=O)(=O)c2ccccc2)C(CC(=O)O)c3cc4c(c(c3)OC)n(nn4)C
FormulaC26 H28 N4 O5 S
Name(3~{S})-3-(7-methoxy-1-methyl-benzotriazol-5-yl)-3-[4-methyl-3-[[methyl(phenylsulfonyl)amino]methyl]phenyl]propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain6qmj Chain A Residue 703 [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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PDB6qmj 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.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		Y334 R415 G462 F478 R483 S508 G509 Y525 S555 A556 S602 G603
Binding residue
(residue number reindexed from 1)		Y10 R91 G138 F154 R159 S184 G185 Y201 S231 A232 S278 G279
Annotation score1
Binding affinityMOAD: ic50=0.069uM
PDBbind-CN: -logKd/Ki=7.36,Kd=0.044uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6qmj, PDBe:6qmj, PDBj:6qmj
PDBsum6qmj
PubMed30973731
UniProtQ9Z2X8|KEAP1_MOUSE Kelch-like ECH-associated protein 1 (Gene Name=Keap1)

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