Chlorine in PDB 6qmd: Small Molecule Inhibitor of the KEAP1-NRF2 Protein-Protein Interaction

The structure of Small Molecule Inhibitor of the KEAP1-NRF2 Protein-Protein Interaction, PDB code: 6qmd was solved by T.G.Davies, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.17 / 1.94
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	103.391, 103.391, 56.506, 90.00, 90.00, 120.00
R / Rfree (%)	15.4 / 19.3

The binding sites of Chlorine atom in the Small Molecule Inhibitor of the KEAP1-NRF2 Protein-Protein Interaction (pdb code 6qmd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Small Molecule Inhibitor of the KEAP1-NRF2 Protein-Protein Interaction, PDB code: 6qmd:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Small Molecule Inhibitor of the KEAP1-NRF2 Protein-Protein Interaction


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Small Molecule Inhibitor of the KEAP1-NRF2 Protein-Protein Interaction within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl702 b:14.4 occ:1.00 CL A:J6N702 0.0 14.4 1.0 C20 A:J6N702 1.7 14.4 1.0 C19 A:J6N702 2.7 14.0 1.0 C22 A:J6N702 2.7 12.9 1.0 H33 A:J6N702 2.8 14.0 1.0 H34 A:J6N702 2.8 13.7 1.0 O A:HOH932 3.2 13.4 1.0 O A:HOH954 3.6 11.1 1.0 CB A:ALA556 3.7 15.4 1.0 CA A:GLY603 3.7 12.5 1.0 O A:HOH894 3.9 13.8 1.0 O A:HOH1102 3.9 12.5 1.0 CA A:ALA556 4.0 13.7 1.0 C18 A:J6N702 4.0 13.4 1.0 C23 A:J6N702 4.0 14.1 1.0 CA A:GLY364 4.1 12.5 1.0 O A:HOH984 4.3 17.1 1.0 CG A:ARG415 4.4 13.9 1.0 N A:GLY603 4.5 12.9 1.0 C17 A:J6N702 4.5 13.1 1.0 C A:ALA556 4.7 14.4 1.0 H32 A:J6N702 4.7 13.7 1.0 H35 A:J6N702 4.7 13.8 1.0 N A:GLY364 4.8 12.9 1.0 C A:GLY603 4.8 12.0 1.0 O A:ALA556 4.8 13.4 1.0 CB A:ARG415 4.9 12.4 1.0 CA A:ARG415 4.9 11.2 1.0 C A:GLY364 5.0 11.7 1.0

Chlorine binding site 2 out of 2 in the Small Molecule Inhibitor of the KEAP1-NRF2 Protein-Protein Interaction


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Small Molecule Inhibitor of the KEAP1-NRF2 Protein-Protein Interaction within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl703 b:24.8 occ:0.85 CL A:J6N703 0.0 24.8 0.8 C20 A:J6N703 1.7 27.7 0.8 C22 A:J6N703 2.7 30.1 0.8 C19 A:J6N703 2.7 28.2 0.8 H34 A:J6N703 2.8 28.4 0.8 H33 A:J6N703 2.8 28.6 0.8 H32 A:J6N702 3.4 13.7 1.0 CB A:ALA556 3.6 15.4 1.0 H33 A:J6N702 3.7 14.0 1.0 C5 A:J6N702 3.7 19.9 1.0 C18 A:J6N702 3.8 13.4 1.0 C6 A:J6N702 3.9 17.4 1.0 N4 A:J6N702 3.9 21.3 1.0 C19 A:J6N702 3.9 14.0 1.0 H27 A:J6N702 3.9 19.1 1.0 C23 A:J6N703 4.0 26.9 0.8 C18 A:J6N703 4.0 30.4 0.8 CB A:TYR572 4.2 18.9 1.0 C10 A:J6N702 4.3 19.7 1.0 OG A:SER555 4.3 16.7 1.0 OG A:SER602 4.4 16.8 1.0 N3 A:J6N702 4.5 22.8 1.0 C7 A:J6N702 4.5 18.1 1.0 C17 A:J6N703 4.5 28.2 0.8 CG A:TYR572 4.6 21.5 1.0 CD2 A:TYR572 4.6 22.5 1.0 N2 A:J6N702 4.7 25.1 1.0 CB A:SER602 4.7 16.1 1.0 C2 A:DMS701 4.7 50.8 1.0 H35 A:J6N703 4.7 28.4 0.8 C17 A:J6N702 4.7 13.1 1.0 H32 A:J6N703 4.7 29.4 0.8 C9 A:J6N702 4.8 19.9 1.0 C8 A:J6N702 4.9 22.5 1.0 CA A:ALA556 4.9 13.7 1.0 C20 A:J6N702 4.9 14.4 1.0

T.D.Heightman, J.F.Callahan, E.Chiarparin, J.E.Coyle, C.Griffiths-Jones, A.S.Lakdawala, R.Mcmenamin, P.N.Mortenson, D.Norton, T.M.Peakman, S.J.Rich, C.Richardson, W.L.Rumsey, Y.Sanchez, G.Saxty, H.M.G.Willems, L.Wolfe 3Rd, A.J.Woolford, Z.Wu, H.Yan, J.K.Kerns, T.G.Davies. Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-Like Ech-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction. J.Med.Chem. V. 62 4683 2019.
ISSN: ISSN 0022-2623
PubMed: 30973731
DOI: 10.1021/ACS.JMEDCHEM.9B00279