Structure of PDB 5cgj Chain A Binding Site BS01

Receptor Information

>5cgj Chain A (length=290) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

VGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGL
LYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDG
HIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLY
AVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAG
GYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYD
GHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPC

Ligand information

Ligand ID

51M

InChI

InChI=1S/C25H28N2O4S/c1-15-13-16(2)18(4)24(17(15)3)32(30,31)26-22-9-10-23(21-8-6-5-7-20(21)22)27-12-11-19(14-27)25(28)29/h5-10,13,19,26H,11-12,14H2,1-4H3,(H,28,29)/t19-/m0/s1

InChIKey

BVYWIQHJXAEJOD-IBGZPJMESA-N

SMILES

Software	SMILES
CACTVS 3.385	Cc1cc(C)c(C)c(c1C)[S](=O)(=O)Nc2ccc(N3CC[CH](C3)C(O)=O)c4ccccc24
OpenEye OEToolkits 1.9.2	Cc1cc(c(c(c1C)S(=O)(=O)Nc2ccc(c3c2cccc3)N4CC[C@@H](C4)C(=O)O)C)C
CACTVS 3.385	Cc1cc(C)c(C)c(c1C)[S](=O)(=O)Nc2ccc(N3CC[C@@H](C3)C(O)=O)c4ccccc24
OpenEye OEToolkits 1.9.2	Cc1cc(c(c(c1C)S(=O)(=O)Nc2ccc(c3c2cccc3)N4CCC(C4)C(=O)O)C)C
ACDLabs 12.01	c1c(c3ccccc3c(c1)N2CC(CC2)C(O)=O)NS(c4c(C)c(C)cc(c4C)C)(=O)=O

Formula

C25 H28 N2 O4 S

Name

(3S)-1-(4-{[(2,3,5,6-tetramethylphenyl)sulfonyl]amino}naphthalen-1-yl)pyrrolidine-3-carboxylic acid

PDB chain

5cgj Chain A Residue 705 [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	5cgj Characterization of RA839, a Noncovalent Small Molecule Binder to Keap1 and Selective Activator of Nrf2 Signaling.
Resolution	3.36 Å
Binding residue (original residue number in PDB)	Y334 S363 G364 R415 R483 Y525 A556 S602 G603
Binding residue (residue number reindexed from 1)	Y11 S40 G41 R92 R160 Y202 A233 S279 G280
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=5.22,Kd=6uM BindingDB: Kd=6000nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5cgj, PDBe:5cgj, PDBj:5cgj
PDBsum	5cgj
PubMed	26459563
UniProt	Q9Z2X8\|KEAP1_MOUSE Kelch-like ECH-associated protein 1 (Gene Name=Keap1)

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