Sodium in PDB 4l7b: Structure of KEAP1 Kelch Domain with (1S,2R)-2-{[(1S)-1-[(1,3-Dioxo-1, 3-Dihydro-2H-Isoindol-2-Yl)Methyl]-3,4-Dihydroisoquinolin-2(1H)- Yl]Carbonyl}Cyclohexanecarboxylic Acid

The structure of Structure of KEAP1 Kelch Domain with (1S,2R)-2-{[(1S)-1-[(1,3-Dioxo-1, 3-Dihydro-2H-Isoindol-2-Yl)Methyl]-3,4-Dihydroisoquinolin-2(1H)- Yl]Carbonyl}Cyclohexanecarboxylic Acid, PDB code: 4l7b was solved by E.Jnoff, F.Brookfield, C.Albrecht, J.J.Barker, O.Barker, E.Beaumont, S.Bromidge, M.Brooks, T.Ceska, J.P.Courade, T.Crabbe, S.Duclos, T.Fryatt, E.Jigorel, J.Kwong, Z.Sands, M.A.Smith, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	60.96 / 2.41
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	75.760, 75.850, 205.370, 90.00, 90.00, 90.00
R / Rfree (%)	22.9 / 24.6

The binding sites of Sodium atom in the Structure of KEAP1 Kelch Domain with (1S,2R)-2-{[(1S)-1-[(1,3-Dioxo-1, 3-Dihydro-2H-Isoindol-2-Yl)Methyl]-3,4-Dihydroisoquinolin-2(1H)- Yl]Carbonyl}Cyclohexanecarboxylic Acid (pdb code 4l7b). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total only one binding site of Sodium was determined in the Structure of KEAP1 Kelch Domain with (1S,2R)-2-{[(1S)-1-[(1,3-Dioxo-1, 3-Dihydro-2H-Isoindol-2-Yl)Methyl]-3,4-Dihydroisoquinolin-2(1H)- Yl]Carbonyl}Cyclohexanecarboxylic Acid, PDB code: 4l7b:

Sodium binding site 1 out of 1 in the Structure of KEAP1 Kelch Domain with (1S,2R)-2-{[(1S)-1-[(1,3-Dioxo-1, 3-Dihydro-2H-Isoindol-2-Yl)Methyl]-3,4-Dihydroisoquinolin-2(1H)- Yl]Carbonyl}Cyclohexanecarboxylic Acid


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Structure of KEAP1 Kelch Domain with (1S,2R)-2-{[(1S)-1-[(1,3-Dioxo-1, 3-Dihydro-2H-Isoindol-2-Yl)Methyl]-3,4-Dihydroisoquinolin-2(1H)- Yl]Carbonyl}Cyclohexanecarboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Na702 b:77.9 occ:1.00 O A:HOH889 2.3 65.3 1.0 O B:HOH884 2.4 62.4 1.0 O B:HOH885 2.9 46.6 1.0 O A:HOH886 3.7 56.8 1.0 O A:HOH890 3.8 62.1 1.0 NE2 B:GLN337 3.8 50.0 1.0 CB B:SER383 4.0 55.1 1.0 CG B:PRO361 4.3 46.6 1.0 O A:HOH915 4.3 66.4 1.0 OD1 B:ASN381 4.3 49.5 1.0 OH A:TYR572 4.5 52.0 1.0 ND2 B:ASN381 4.7 49.9 1.0 CB B:PRO361 4.9 46.5 1.0 OG B:SER383 4.9 55.4 1.0 O B:HOH822 4.9 49.0 1.0 CD B:PRO361 5.0 46.6 1.0 CG B:ASN381 5.0 49.7 1.0

E.Jnoff, C.Albrecht, J.J.Barker, O.Barker, E.Beaumont, S.Bromidge, F.Brookfield, M.Brooks, C.Bubert, T.Ceska, V.Corden, G.Dawson, S.Duclos, T.Fryatt, C.Genicot, E.Jigorel, J.Kwong, R.Maghames, I.Mushi, R.Pike, Z.A.Sands, M.A.Smith, C.C.Stimson, J.P.Courade. Binding Mode and Structure-Activity Relationships Around Direct Inhibitors of the NRF2-KEAP1 Complex. Chemmedchem V. 9 699 2014.
ISSN: ISSN 1860-7179
PubMed: 24504667
DOI: 10.1002/CMDC.201300525