Structure of PDB 6hws Chain A Binding Site BS01

Receptor Information
>6hws Chain A (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGLL
YAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGH
IYAVGGSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYA
VGGFDGTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGG
YDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGGYDG
HTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVT
Ligand information
Ligand IDGX8
InChIInChI=1S/C31H30N2O11S2/c1-42-24-9-13-26(14-10-24)45(38,39)32(19-30(34)35)23-8-17-28(29(18-23)44-21-22-6-4-3-5-7-22)33(20-31(36)37)46(40,41)27-15-11-25(43-2)12-16-27/h3-18H,19-21H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyWLXLBNHWWYEQCG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2ccc(c(c2)OCc3ccccc3)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)OC
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2ccc(N(CC(O)=O)[S](=O)(=O)c3ccc(OC)cc3)c(OCc4ccccc4)c2
FormulaC31 H30 N2 O11 S2
Name2-[[4-[2-hydroxy-2-oxoethyl-(4-methoxyphenyl)sulfonyl-amino]-3-phenylmethoxy-phenyl]-(4-methoxyphenyl)sulfonyl-amino]ethanoic acid
ChEMBLCHEMBL5172581
DrugBank
ZINC
PDB chain6hws Chain A Residue 1002 [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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PDB6hws Keap1-inhibitor complex
Resolution1.75 Å
Binding residue
(original residue number in PDB)		Y334 N414 R415 R483 S508 Y525 Q530 S555 A556 Y572 F577
Binding residue
(residue number reindexed from 1)		Y10 N90 R91 R159 S184 Y201 Q206 S231 A232 Y248 F253
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6hws, PDBe:6hws, PDBj:6hws
PDBsum6hws
PubMed
UniProtQ14145|KEAP1_HUMAN Kelch-like ECH-associated protein 1 (Gene Name=KEAP1)

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