Sodium 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:

Chlorine

(Cl)

2 atoms

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

Sodium binding site 1 out of 2 in the KEAP1 Compound Complex


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of KEAP1 Compound Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Na702 b:49.1 occ:1.00 OH A:TYR473 3.0 66.4 1.0 OH A:TYR537 3.3 77.2 1.0 CG2 A:ILE500 3.8 64.2 1.0 CE2 A:TYR473 3.9 63.7 1.0 CZ A:TYR473 3.9 67.0 1.0 CZ A:TYR537 4.3 72.5 1.0 CE2 A:TYR537 4.3 62.4 1.0 CB A:ILE500 4.7 63.7 1.0 CG2 A:VAL539 4.8 75.2 1.0 SG A:CYS489 4.8 68.1 1.0 O A:HOH811 4.9 53.0 1.0

Sodium binding site 2 out of 2 in the KEAP1 Compound Complex


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of KEAP1 Compound Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Na701 b:57.1 occ:1.00 OH B:TYR537 3.0 75.9 1.0 OH B:TYR473 3.1 65.5 1.0 CG2 B:ILE500 3.9 57.9 1.0 CE2 B:TYR473 4.0 60.7 1.0 CZ B:TYR473 4.0 66.8 1.0 CZ B:TYR537 4.1 69.3 1.0 CE2 B:TYR537 4.2 61.6 1.0 O B:HOH809 4.5 73.0 1.0 CB B:ILE500 4.6 58.9 1.0 CG2 B:VAL539 4.7 73.4 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