Structure of PDB 7xm2 Chain X Binding Site BS01

Receptor Information
>7xm2 Chain X (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRLIYTAGGYFRQSLSYLEAYNPSDGTWLRLADLQVPRSGLAGCVVGGLL
YAVGGRNNTDSSALDCYNPMTNQWSPCAPMSVPRNRIGVGVIDGHIYAVG
GSHGCIHHNSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFD
GTNRLNSAECYYPERNEWRMITAMNTIRSGAGVCVLHNCIYAAGGYDGQD
QLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGGYDGHTFLD
SVECYDPDTDTWSEVTRMTSGRSGVGVAVT
Ligand information
Ligand IDGFD
InChIInChI=1S/C27H27N5O7S2/c1-39-19-8-12-21(13-9-19)41(37,38)32(17-27(30)34)25-15-14-24(22-4-2-3-5-23(22)25)31(16-26(29)33)40(35,36)20-10-6-18(28)7-11-20/h2-15H,16-17,28H2,1H3,(H2,29,33)(H2,30,34)
InChIKeyDFIZGWXPFCOCFG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(N)cc3)c4ccccc24
OpenEye OEToolkits 2.0.7COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)N
FormulaC27 H27 N5 O7 S2
Name2-[(4-aminophenyl)sulfonyl-[4-[(2-azanyl-2-oxidanylidene-ethyl)-(4-methoxyphenyl)sulfonyl-amino]naphthalen-1-yl]amino]ethanamide
ChEMBLCHEMBL4856564
DrugBank
ZINC
PDB chain7xm2 Chain X 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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PDB7xm2 Crystallography-Guided Optimizations of the Keap1-Nrf2 Inhibitors on the Solvent Exposed Region: From Symmetric to Asymmetric Naphthalenesulfonamides.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y334 S363 G364 N414 R415 S508 Y525 Q530 S555 A556 Y572 F577 S602 G603
Binding residue
(residue number reindexed from 1)		Y10 S39 G40 N85 R86 S179 Y196 Q201 S226 A227 Y243 F248 S273 G274
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:7xm2, PDBe:7xm2, PDBj:7xm2
PDBsum7xm2
PubMed
UniProtQ14145|KEAP1_HUMAN Kelch-like ECH-associated protein 1 (Gene Name=KEAP1)

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