Structure of PDB 5fnu Chain A Binding Site BS01

Receptor Information

>5fnu Chain A (length=288) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLY
AVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHI
YAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAV
GGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGY
DGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGH
TFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPC

Ligand information

Ligand ID

L6I

InChI

InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)/t18-,22+/m1/s1

InChIKey

ZDNGJXBUEQNFBQ-GCJKJVERSA-N

SMILES

Software	SMILES
CACTVS 3.385	COc1cc(cc2nnn(C)c12)[C@@H](CC(O)=O)c3ccc(C)c(CN4C[C@@H](C)Oc5ccccc5[S]4(=O)=O)c3
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1CN2C[C@H](Oc3ccccc3S2(=O)=O)C)[C@H](CC(=O)O)c4cc5c(c(c4)OC)n(nn5)C
CACTVS 3.385	COc1cc(cc2nnn(C)c12)[CH](CC(O)=O)c3ccc(C)c(CN4C[CH](C)Oc5ccccc5[S]4(=O)=O)c3
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1CN2CC(Oc3ccccc3S2(=O)=O)C)C(CC(=O)O)c4cc5c(c(c4)OC)n(nn5)C

Formula

C28 H30 N4 O6 S

Name

(3S)-3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-(4-methyl-3-(((R)-4-methyl-1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepin-2-yl)methyl)phenyl)propanoic acid

PDB chain

5fnu Chain A Residue 1615 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5fnu Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
Resolution	1.78 Å
Binding residue (original residue number in PDB)	Y334 G364 R415 G462 F478 R483 S508 G509 Y525 S555 A556 Y572 S602 G603
Binding residue (residue number reindexed from 1)	Y9 G39 R90 G137 F153 R158 S183 G184 Y200 S230 A231 Y247 S277 G278
Annotation score	1
Binding affinity	MOAD: Kd=0.0013uM PDBbind-CN: -logKd/Ki=8.89,Kd=0.0013uM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5fnu, PDBe:5fnu, PDBj:5fnu
PDBsum	5fnu
PubMed	27031670
UniProt	Q9Z2X8\|KEAP1_MOUSE Kelch-like ECH-associated protein 1 (Gene Name=Keap1)

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