Structure of PDB 4xmb Chain A Binding Site BS01

Receptor Information
>4xmb 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
GYDGQDQLNSVERYDVETETWTFVAPMKHRRSALGITVHQGRIYVLGGYD
GHTFLDSVECYDPDTDTWSEVTRMTSGRSGVGVAVT
Ligand information
Ligand ID41P
InChIInChI=1S/C28H28N4O8S2/c1-39-19-7-11-21(12-8-19)41(35,36)31(17-27(29)33)25-15-16-26(24-6-4-3-5-23(24)25)32(18-28(30)34)42(37,38)22-13-9-20(40-2)10-14-22/h3-16H,17-18H2,1-2H3,(H2,29,33)(H2,30,34)
InChIKeyZUIXHSIMKQZYPV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(c3c2cccc3)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)OC
ACDLabs 12.01O=S(=O)(N(c3c1ccccc1c(N(CC(=O)N)S(=O)(=O)c2ccc(OC)cc2)cc3)CC(=O)N)c4ccc(OC)cc4
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24
FormulaC28 H28 N4 O8 S2
Name2,2'-(naphthalene-1,4-diylbis(((4-methoxyphenyl)sulfonyl)azanediyl))diacetamide
ChEMBLCHEMBL3632711
DrugBank
ZINCZINC000263621365
PDB chain4xmb 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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PDB4xmb Probing the structural requirements of non-electrophilic naphthalene-based Nrf2 activators.
Resolution2.428 Å
Binding residue
(original residue number in PDB)		Y334 S363 G364 R380 N414 R415 I461 S508 G509 Y525 Q530 S555 A556 F577 S602 G603
Binding residue
(residue number reindexed from 1)		Y11 S40 G41 R57 N91 R92 I138 S185 G186 Y202 Q207 S232 A233 F254 S279 G280
Annotation score1
Binding affinityMOAD: Kd=44nM
PDBbind-CN: -logKd/Ki=7.36,Kd=44nM
BindingDB: Ki=53nM,IC50=44nM,Kd=44nM,EC50=12000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4xmb, PDBe:4xmb, PDBj:4xmb
PDBsum4xmb
PubMed26363505
UniProtQ14145|KEAP1_HUMAN Kelch-like ECH-associated protein 1 (Gene Name=KEAP1)

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