Chlorine in PDB 7q96: KEAP1 Compound Complex

The structure of KEAP1 Compound Complex, PDB code: 7q96 was solved by P.Johansson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	102.17 / 2.42
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	75.868, 75.848, 204.332, 90, 90, 90
R / Rfree (%)	19.5 / 21.7

The binding sites of Chlorine atom in the KEAP1 Compound Complex (pdb code 7q96). 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 KEAP1 Compound Complex, PDB code: 7q96:

Chlorine binding site 1 out of 1 in the KEAP1 Compound Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of KEAP1 Compound Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl702 b:91.5 occ:1.00 NH1 A:ARG415 2.8 91.1 1.0 N32 A:9P0701 3.2 89.6 1.0 ND2 A:ASN414 3.6 66.7 1.0 C29 A:9P0701 3.7 86.9 1.0 ND2 A:ASN382 3.7 81.6 1.0 C35 A:9P0701 3.9 93.9 1.0 C26 A:9P0701 4.0 85.4 1.0 O28 A:9P0701 4.0 85.9 1.0 C30 A:9P0701 4.0 87.9 1.0 CZ A:ARG415 4.1 90.0 1.0 O27 A:9P0701 4.1 85.7 1.0 C33 A:9P0701 4.1 91.9 1.0 CD A:ARG415 4.2 77.8 1.0 CD A:ARG380 4.4 73.6 1.0 OD1 A:ASN414 4.4 67.0 1.0 CG A:ASN414 4.4 66.0 1.0 C12 A:9P0701 4.5 84.5 1.0 NE A:ARG415 4.6 85.0 1.0 O42 A:9P0701 4.6 97.3 1.0 C37 A:9P0701 4.6 94.3 1.0 CG A:ASN382 4.6 81.7 1.0 C10 A:9P0701 4.7 84.3 1.0 OG A:SER363 4.7 70.0 1.0 OD1 A:ASN382 4.8 83.7 1.0 C11 A:9P0701 4.8 84.8 1.0 CG A:ARG415 4.9 71.7 1.0

F.Begnini, S.Geschwindner, P.Johansson, L.Wissler, R.J.Lewis, E.Danelius, A.Luttens, P.Matricon, J.Carlsson, S.Lenders, B.Konig, A.Friedel, P.Sjo, S.Schiesser, J.Kihlberg. Importance of Binding Site Hydration and Flexibility Revealed When Optimizing A Macrocyclic Inhibitor of the KEAP1-NRF2 Protein-Protein Interaction. J.Med.Chem. V. 65 3473 2022.
ISSN: ISSN 0022-2623
PubMed: 35108001
DOI: 10.1021/ACS.JMEDCHEM.1C01975