Structure of PDB 6uf0 Chain B Binding Site BS01

Receptor Information
>6uf0 Chain B (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGLLY
AVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHI
YAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAV
GGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGY
DGQDQLNSVERYDVATATWTFVAPMKHRRSALGITVHQGRIYVLGGYDGH
TFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVT
Ligand information
Ligand IDQ5Y
InChIInChI=1S/C26H24N2O8S2/c1-35-18-7-11-20(12-8-18)37(31,32)27-24-15-16-25(23-6-4-3-5-22(23)24)28(17-26(29)30)38(33,34)21-13-9-19(36-2)10-14-21/h3-16,27H,17H2,1-2H3,(H,29,30)
InChIKeyNVQFDGYHTTZFJR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O(C)c4ccc(S(=O)(=O)N(c1c3c(c(cc1)NS(=O)(=O)c2ccc(cc2)OC)cccc3)CC(O)=O)cc4
OpenEye OEToolkits 2.0.7COc1ccc(cc1)S(=O)(=O)Nc2ccc(c3c2cccc3)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)OC
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)Nc2ccc(N(CC(O)=O)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24
FormulaC26 H24 N2 O8 S2
NameN-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine
ChEMBLCHEMBL3617852
DrugBank
ZINCZINC000214533577
PDB chain6uf0 Chain B 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 S363 R415 S508 G509 Y525 Q530 S555 A556 Y572 F577 S602 G603
Binding residue
(residue number reindexed from 1)		Y9 S38 R90 S183 G184 Y200 Q205 S230 A231 Y247 F252 S277 G278
Annotation score1
Binding affinityMOAD: ic50=230nM
BindingDB: IC50=110nM
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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