Chlorine in PDB 6qmc: 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: 6qmc 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)	89.90 / 1.77
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	103.807, 103.807, 56.548, 90.00, 90.00, 120.00
R / Rfree (%)	15.8 / 19.5

The binding sites of Chlorine atom in the Small Molecule Inhibitor of the KEAP1-NRF2 Protein-Protein Interaction (pdb code 6qmc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Small Molecule Inhibitor of the KEAP1-NRF2 Protein-Protein Interaction, PDB code: 6qmc:

Chlorine binding site 1 out of 1 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:Cl701 b:20.1 occ:0.84 CL1 A:J6H701 0.0 20.1 0.8 C9 A:J6H701 1.7 21.3 0.8 C8 A:J6H701 2.7 17.8 0.8 C11 A:J6H701 2.7 21.0 0.8 H25 A:J6H701 2.8 19.2 0.8 H26 A:J6H701 2.8 20.4 0.8 O A:HOH947 3.4 18.6 1.0 CB A:ALA556 3.7 19.6 1.0 O A:HOH961 3.7 18.3 1.0 CA A:GLY603 3.9 18.0 1.0 CG A:ARG415 4.0 20.8 1.0 O A:HOH1103 4.0 24.7 1.0 C7 A:J6H701 4.0 18.1 0.8 C12 A:J6H701 4.0 20.0 0.8 CA A:GLY364 4.1 18.1 1.0 CA A:ALA556 4.1 18.1 1.0 O A:HOH1041 4.2 31.8 1.0 O A:HOH873 4.3 19.3 1.0 O A:HOH971 4.3 27.7 1.0 C6 A:J6H701 4.5 20.9 0.8 CB A:ARG415 4.5 18.1 1.0 O A:HOH1002 4.6 22.6 1.0 CD A:ARG415 4.7 23.6 1.0 N A:GLY603 4.7 17.3 1.0 CA A:ARG415 4.7 15.2 1.0 H24 A:J6H701 4.7 19.2 0.8 H27 A:J6H701 4.7 20.2 0.8 NE A:ARG415 4.7 26.4 1.0 N A:GLY364 4.8 17.1 1.0 C A:ALA556 4.9 20.2 1.0 C A:GLY603 5.0 17.1 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