Chlorine in PDB 8bn6: Pseudomonas Aeruginosa Dna Gyrase B 24KDA Atpase Subdomain Complexed with EBL3021

All present enzymatic activity of Pseudomonas Aeruginosa Dna Gyrase B 24KDA Atpase Subdomain Complexed with EBL3021:
5.6.2.2;

The structure of Pseudomonas Aeruginosa Dna Gyrase B 24KDA Atpase Subdomain Complexed with EBL3021, PDB code: 8bn6 was solved by M.Durcik, A.Zega, N.Zidar, J.Ilas, T.Tomasic, L.P.Masic, J.E.A.Mundy, C.E.M.Stevenson, N.Burton, D.M.Lawson, A.Maxwell, D.Kikelj, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.63 / 1.60
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	45.2, 115.65, 38.63, 90, 90, 90
R / Rfree (%)	18.1 / 22.3

The structure of Pseudomonas Aeruginosa Dna Gyrase B 24KDA Atpase Subdomain Complexed with EBL3021 also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Chlorine atom in the Pseudomonas Aeruginosa Dna Gyrase B 24KDA Atpase Subdomain Complexed with EBL3021 (pdb code 8bn6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Pseudomonas Aeruginosa Dna Gyrase B 24KDA Atpase Subdomain Complexed with EBL3021, PDB code: 8bn6:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Pseudomonas Aeruginosa Dna Gyrase B 24KDA Atpase Subdomain Complexed with EBL3021


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pseudomonas Aeruginosa Dna Gyrase B 24KDA Atpase Subdomain Complexed with EBL3021 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:23.8 occ:1.00 CL1 A:R53303 0.0 23.8 1.0 C17 A:R53303 1.7 21.5 1.0 C18 A:R53303 2.7 23.2 1.0 C3 A:R53303 2.8 21.7 1.0 N2 A:R53303 3.2 22.9 1.0 O A:HOH557 3.3 32.0 1.0 CL2 A:R53303 3.3 22.8 1.0 C4 A:R53303 3.4 22.1 1.0 CD1 A:ILE80 3.5 22.9 1.0 CB A:ASN48 3.6 23.1 1.0 CG A:ASN48 3.7 25.6 1.0 O A:HOH555 3.8 38.4 1.0 CG1 A:ILE80 3.8 21.7 1.0 C2 A:R53303 3.9 19.9 1.0 N1 A:R53303 3.9 21.9 1.0 OD1 A:ASN48 3.9 29.2 1.0 CG1 A:VAL122 4.2 29.6 1.0 ND2 A:ASN48 4.2 28.1 1.0 C5 A:R53303 4.3 21.7 1.0 O A:HOH524 4.5 33.2 1.0 CG2 A:ILE96 4.5 28.0 1.0 O1 A:R53303 4.7 24.3 1.0 N3 A:R53303 4.7 22.5 1.0 CB A:VAL122 4.8 28.0 1.0 CE A:MET97 4.9 32.3 1.0

Chlorine binding site 2 out of 2 in the Pseudomonas Aeruginosa Dna Gyrase B 24KDA Atpase Subdomain Complexed with EBL3021


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Pseudomonas Aeruginosa Dna Gyrase B 24KDA Atpase Subdomain Complexed with EBL3021 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:22.8 occ:1.00 CL2 A:R53303 0.0 22.8 1.0 C18 A:R53303 1.7 23.2 1.0 C17 A:R53303 2.7 21.5 1.0 C2 A:R53303 2.8 19.9 1.0 CL1 A:R53303 3.3 23.8 1.0 C1 A:R53303 3.4 21.0 1.0 CG2 A:VAL122 3.6 28.7 1.0 CG1 A:VAL45 3.8 20.6 1.0 CG2 A:VAL169 3.8 24.4 1.0 N1 A:R53303 3.9 21.9 1.0 CB A:VAL122 3.9 28.0 1.0 C3 A:R53303 3.9 21.7 1.0 ND2 A:ASN48 4.0 28.1 1.0 O A:VAL45 4.1 23.4 1.0 CB A:ASN48 4.1 23.1 1.0 CG1 A:VAL122 4.3 29.6 1.0 CA A:VAL45 4.3 22.2 1.0 CG A:ASN48 4.3 25.6 1.0 CB A:VAL45 4.4 22.9 1.0 CE A:MET97 4.5 32.3 1.0 CB A:VAL169 4.6 22.9 1.0 C A:VAL45 4.7 23.5 1.0 CG2 A:VAL45 4.7 24.1 1.0 CD1 A:ILE80 4.8 22.9 1.0

M.Durcik, A.E.Cotman, Z.Toplak, S.Mozina, Z.Skok, P.E.Szili, M.Czikkely, E.Maharramov, T.H.Vu, M.V.Piras, N.Zidar, J.Ilas, A.Zega, J.Trontelj, L.A.Pardo, D.Hughes, D.Huseby, T.Berruga-Fernandez, S.Cao, I.Simoff, R.Svensson, S.V.Korol, Z.Jin, F.Vicente, M.C.Ramos, J.E.A.Mundy, A.Maxwell, C.E.M.Stevenson, D.M.Lawson, B.Glinghammar, E.Sjostrom, M.Bohlin, J.Oreskar, S.Alver, G.V.Janssen, G.J.Sterk, D.Kikelj, C.Pal, T.Tomasic, L.Peterlin Masic. New Dual Inhibitors of Bacterial Topoisomerases with Broad-Spectrum Antibacterial Activity and in Vivo Efficacy Against Vancomycin-Intermediate Staphylococcus Aureus. J.Med.Chem. 2023.
ISSN: ISSN 0022-2623
PubMed: 36877255
DOI: 10.1021/ACS.JMEDCHEM.2C01905