Chlorine in PDB 7q6q: KEAP1 Compound Complex

The structure of KEAP1 Compound Complex, PDB code: 7q6q was solved by P.Johansson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	102.39 / 2.55
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	75.729, 75.88, 204.774, 90, 90, 90
R / Rfree (%)	17.9 / 21

The structure of KEAP1 Compound Complex also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the KEAP1 Compound Complex (pdb code 7q6q). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the KEAP1 Compound Complex, PDB code: 7q6q:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 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:Cl703 b:73.6 occ:1.00 NH1 A:ARG415 2.8 69.0 1.0 N2 A:8ZL701 3.5 84.2 1.0 ND2 A:ASN414 3.5 63.8 1.0 O3 A:8ZL701 3.8 68.5 1.0 CZ A:ARG415 3.9 84.0 1.0 C8 A:8ZL701 4.0 98.3 1.0 C12 A:8ZL701 4.0 68.2 1.0 C11 A:8ZL701 4.0 71.3 1.0 CD A:ARG415 4.0 52.4 1.0 ND2 A:ASN382 4.1 80.1 1.0 OD1 A:ASN414 4.2 69.1 1.0 O4 A:8ZL701 4.3 66.8 1.0 C9 A:8ZL701 4.3 91.7 1.0 CG A:ASN414 4.4 72.1 1.0 C10 A:8ZL701 4.4 77.6 1.0 NE A:ARG415 4.4 66.7 1.0 C13 A:8ZL701 4.6 70.0 1.0 CD A:ARG380 4.6 55.0 1.0 C19 A:8ZL701 4.6 73.5 1.0 C7 A:8ZL701 4.7 96.7 1.0 OG A:SER363 4.7 68.7 1.0 C18 A:8ZL701 4.8 72.2 1.0 N1 A:8ZL701 4.9 103.8 1.0 NH2 A:ARG415 5.0 76.8 1.0

Chlorine binding site 2 out of 2 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 2 of KEAP1 Compound Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl702 b:115.6 occ:1.00 O B:HOH828 3.4 47.3 1.0 CD B:ARG380 3.5 66.0 1.0 ND2 B:ASN382 3.5 110.1 1.0 NH1 B:ARG415 4.1 93.9 1.0 CG B:ASN382 4.4 108.4 1.0 CB B:ASN382 4.4 70.8 1.0 ND2 B:ASN414 4.5 53.5 1.0 NE B:ARG380 4.5 85.7 1.0 OG B:SER363 4.5 66.4 1.0 CG B:ARG380 4.6 58.2 1.0 NH1 B:ARG380 4.7 88.5 1.0 CB B:ARG380 4.8 52.8 1.0 CZ B:ARG415 4.9 113.3 1.0 CZ B:ARG380 5.0 102.6 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