Structure of PDB 6uf0 Chain A Binding Site BS01

Receptor Information
>6uf0 Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGL
LYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDG
HIYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLY
AVGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAG
GYDGQDQLNSVERYDVATATWTFVAPMKHRRSALGITVHQGRIYVLGGYD
GHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVT
Ligand information
Ligand IDQ5V
InChIInChI=1S/C27H24F3N3O8S2/c1-40-18-7-11-20(12-8-18)42(36,37)32(16-25(34)35)26-23-6-4-3-5-22(23)24(15-31-26)33(17-27(28,29)30)43(38,39)21-13-9-19(41-2)10-14-21/h3-15H,16-17H2,1-2H3,(H,34,35)
InChIKeyUVJKKKIWFDQRIO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2c3ccccc3c(cn2)N(CC(F)(F)F)S(=O)(=O)c4ccc(cc4)OC
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2ncc(N(CC(F)(F)F)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24
ACDLabs 12.01c1c(ccc(c1)OC)S(=O)(=O)N(CC(O)=O)c3ncc(N(S(=O)(c2ccc(OC)cc2)=O)CC(F)(F)F)c4c3cccc4
FormulaC27 H24 F3 N3 O8 S2
NameN-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl](2,2,2-trifluoroethyl)amino}isoquinolin-1-yl)glycine
ChEMBLCHEMBL4646536
DrugBank
ZINC
PDB chain6uf0 Chain A Residue 701 [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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PDB6uf0 Isoquinoline Kelch-like ECH-Associated Protein 1-Nuclear Factor (Erythroid-Derived 2)-like 2 (KEAP1-NRF2) Inhibitors with High Metabolic Stability.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		Y334 G364 R415 I461 S508 G509 Y525 S555 F577 S602 G603
Binding residue
(residue number reindexed from 1)		Y11 G41 R92 I138 S185 G186 Y202 S232 F254 S279 G280
Annotation score1
Binding affinityMOAD: ic50=73nM
PDBbind-CN: -logKd/Ki=7.14,IC50=73nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6uf0, PDBe:6uf0, PDBj:6uf0
PDBsum6uf0
PubMed31682434
UniProtQ14145|KEAP1_HUMAN Kelch-like ECH-associated protein 1 (Gene Name=KEAP1)

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