Chlorine in PDB 7p5e: Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 Interaction

The structure of Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 Interaction, PDB code: 7p5e was solved by T.G.Davies, A.Cleasby, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	89.69 / 1.87
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	103.569, 103.569, 56.069, 90, 90, 120
R / Rfree (%)	16 / 20.3

The structure of Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 Interaction also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 Interaction (pdb code 7p5e). 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 Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 Interaction, PDB code: 7p5e:

Chlorine binding site 1 out of 1 in the Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 Interaction


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 Interaction within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl702 b:29.4 occ:1.00 O A:HOH1055 2.9 31.3 1.0 O A:HOH841 3.1 18.0 1.0 O A:HOH1053 3.2 44.4 1.0 ND2 A:ASN414 3.2 15.0 1.0 ND2 A:ASN382 3.6 25.6 1.0 CD A:ARG380 3.9 19.8 1.0 H37 A:5VX703 3.9 19.6 0.9 H38 A:5VX703 4.0 19.4 0.9 C8 A:5VX703 4.2 19.9 0.9 CG A:ASN414 4.2 13.9 1.0 C9 A:5VX703 4.2 20.2 0.9 OD1 A:ASN382 4.2 30.0 1.0 OD1 A:ASN414 4.3 13.3 1.0 CD A:ARG415 4.3 19.3 1.0 NE A:ARG415 4.3 21.0 1.0 CG A:ASN382 4.4 27.2 1.0 NE A:ARG380 4.4 22.5 1.0 CZ A:ARG415 4.4 24.6 1.0 NH1 A:ARG415 4.5 25.7 1.0 O A:HOH941 4.7 21.8 1.0 CG A:ARG380 4.8 18.9 1.0 OG A:SER363 4.8 18.1 1.0 CB A:ARG380 4.8 16.9 1.0 CG A:ARG415 4.8 17.5 1.0 C7 A:5VX703 5.0 19.6 0.9

D.Norton, W.G.Bonnette, J.F.Callahan, M.G.Carr, C.M.Griffiths-Jones, T.D.Heightman, J.K.Kerns, H.Nie, S.J.Rich, C.Richardson, W.Rumsey, Y.Sanchez, M.L.Verdonk, H.M.G.Willems, W.E.Wixted, L.Wolfe 3Rd, A.J.Woolford, Z.Wu, T.G.Davies. Fragment-Guided Discovery of Pyrazole Carboxylic 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. 2021.
ISSN: ISSN 0022-2623
PubMed: 34705450
DOI: 10.1021/ACS.JMEDCHEM.1C01351