Sodium in PDB 6uf0: Crystal Structure of N-(4-((4-Methoxy-N-(2,2,2-Trifluoroethyl)Phenyl) Sulfonamido)Isoquinolin-1-Yl)-N-((4-Methoxyphenyl)Sulfonyl)Glycine Bound to Human KEAP1 Kelch Domain

The structure of Crystal Structure of N-(4-((4-Methoxy-N-(2,2,2-Trifluoroethyl)Phenyl) Sulfonamido)Isoquinolin-1-Yl)-N-((4-Methoxyphenyl)Sulfonyl)Glycine Bound to Human KEAP1 Kelch Domain, PDB code: 6uf0 was solved by P.R.Lazzara, B.P.David, A.Ankireddy, B.G.Richardson, K.Dye, K.M.Ratia, S.P.Reddy, T.W.Moore, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.87 / 1.96
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	105.712, 57.350, 130.425, 90.00, 107.53, 90.00
R / Rfree (%)	17.9 / 22.2

The structure of Crystal Structure of N-(4-((4-Methoxy-N-(2,2,2-Trifluoroethyl)Phenyl) Sulfonamido)Isoquinolin-1-Yl)-N-((4-Methoxyphenyl)Sulfonyl)Glycine Bound to Human KEAP1 Kelch Domain also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Sodium atom in the Crystal Structure of N-(4-((4-Methoxy-N-(2,2,2-Trifluoroethyl)Phenyl) Sulfonamido)Isoquinolin-1-Yl)-N-((4-Methoxyphenyl)Sulfonyl)Glycine Bound to Human KEAP1 Kelch Domain (pdb code 6uf0). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 2 binding sites of Sodium where determined in the Crystal Structure of N-(4-((4-Methoxy-N-(2,2,2-Trifluoroethyl)Phenyl) Sulfonamido)Isoquinolin-1-Yl)-N-((4-Methoxyphenyl)Sulfonyl)Glycine Bound to Human KEAP1 Kelch Domain, PDB code: 6uf0:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in the Crystal Structure of N-(4-((4-Methoxy-N-(2,2,2-Trifluoroethyl)Phenyl) Sulfonamido)Isoquinolin-1-Yl)-N-((4-Methoxyphenyl)Sulfonyl)Glycine Bound to Human KEAP1 Kelch Domain


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Crystal Structure of N-(4-((4-Methoxy-N-(2,2,2-Trifluoroethyl)Phenyl) Sulfonamido)Isoquinolin-1-Yl)-N-((4-Methoxyphenyl)Sulfonyl)Glycine Bound to Human KEAP1 Kelch Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:Na709 b:37.2 occ:1.00 O A:VAL465 2.3 27.1 1.0 O A:HOH825 2.3 35.1 1.0 O A:VAL512 2.4 22.6 1.0 O A:HOH824 2.6 35.6 1.0 C A:VAL465 3.4 24.1 1.0 C A:VAL512 3.6 24.3 1.0 O A:HOH921 3.9 27.8 1.0 N A:VAL465 4.0 18.8 1.0 O A:HOH884 4.0 29.4 1.0 O A:HOH838 4.1 37.1 1.0 CA A:VAL465 4.2 21.8 1.0 CA A:VAL512 4.4 22.9 1.0 O A:VAL418 4.4 21.6 1.0 N A:CYS513 4.4 24.1 1.0 N A:ALA466 4.5 25.9 1.0 CA A:CYS513 4.5 24.7 1.0 CB A:VAL512 4.5 23.6 1.0 O2 A:FMT708 4.6 56.6 1.0 N A:VAL512 4.6 21.1 1.0 CB A:VAL465 4.7 24.1 1.0 CA A:ALA466 4.7 29.5 1.0 CG2 A:ILE559 4.7 26.4 1.0 CG1 A:VAL512 4.9 22.6 1.0 O1 A:FMT708 4.9 52.0 1.0

Sodium binding site 2 out of 2 in the Crystal Structure of N-(4-((4-Methoxy-N-(2,2,2-Trifluoroethyl)Phenyl) Sulfonamido)Isoquinolin-1-Yl)-N-((4-Methoxyphenyl)Sulfonyl)Glycine Bound to Human KEAP1 Kelch Domain


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Crystal Structure of N-(4-((4-Methoxy-N-(2,2,2-Trifluoroethyl)Phenyl) Sulfonamido)Isoquinolin-1-Yl)-N-((4-Methoxyphenyl)Sulfonyl)Glycine Bound to Human KEAP1 Kelch Domain within 5.0Å range: probe atom residue distance (Å) B Occ B:Na704 b:38.0 occ:1.00 O B:VAL512 2.2 24.3 1.0 O B:VAL465 2.3 35.1 1.0 O B:HOH863 2.4 40.3 1.0 O B:HOH918 2.5 43.4 1.0 O B:HOH871 2.6 34.9 1.0 C B:VAL512 3.4 33.1 1.0 C B:VAL465 3.6 35.1 1.0 N B:VAL465 4.1 31.9 1.0 O B:HOH882 4.2 36.5 1.0 N B:CYS513 4.2 33.8 1.0 CA B:CYS513 4.2 34.5 1.0 CA B:VAL465 4.3 35.9 1.0 CA B:VAL512 4.4 33.1 1.0 O B:HOH888 4.5 31.6 1.0 CB B:VAL512 4.5 33.9 1.0 N B:ALA466 4.6 33.7 1.0 O B:VAL418 4.6 26.9 1.0 N B:VAL512 4.7 36.0 1.0 CG2 B:ILE559 4.7 33.4 1.0 CB B:CYS513 4.7 33.9 1.0 CG1 B:VAL512 4.7 31.1 1.0 CB B:VAL465 4.8 37.3 1.0 CA B:ALA466 4.8 33.4 1.0 O B:HOH869 4.8 41.5 1.0

P.R.Lazzara, B.P.David, A.Ankireddy, B.G.Richardson, K.Dye, K.M.Ratia, S.P.Reddy, T.W.Moore. Isoquinoline Kelch-Like Ech-Associated Protein 1-Nuclear Factor (Erythroid-Derived 2)-Like 2 (KEAP1-NRF2) Inhibitors with High Metabolic Stability. J.Med.Chem. 2019.
ISSN: ISSN 0022-2623
PubMed: 31682434
DOI: 10.1021/ACS.JMEDCHEM.9B01074