Chlorine in PDB 5npk: 1.98A Structure of THIOPHENE1 with S.Aureus Dna Gyrase and Dna

All present enzymatic activity of 1.98A Structure of THIOPHENE1 with S.Aureus Dna Gyrase and Dna:
5.99.1.3;

The structure of 1.98A Structure of THIOPHENE1 with S.Aureus Dna Gyrase and Dna, PDB code: 5npk was solved by B.D.Bax, P.F.Chan, R.A.Stavenger, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.97 / 1.98
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	89.442, 120.680, 168.899, 90.00, 90.05, 90.00
R / Rfree (%)	15.4 / 18.3

The structure of 1.98A Structure of THIOPHENE1 with S.Aureus Dna Gyrase and Dna also contains other interesting chemical elements:

Manganese	(Mn)	5 atoms
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the 1.98A Structure of THIOPHENE1 with S.Aureus Dna Gyrase and Dna (pdb code 5npk). 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 1.98A Structure of THIOPHENE1 with S.Aureus Dna Gyrase and Dna, PDB code: 5npk:

Chlorine binding site 1 out of 1 in the 1.98A Structure of THIOPHENE1 with S.Aureus Dna Gyrase and Dna


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 1.98A Structure of THIOPHENE1 with S.Aureus Dna Gyrase and Dna within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1507 b:42.0 occ:0.60 NE2 D:HIS1390 2.2 43.9 1.0 O D:HOH2114 2.4 65.2 1.0 CE1 D:HIS1390 2.8 47.6 1.0 CD2 D:HIS1390 3.4 47.7 1.0 ND1 D:HIS1390 4.1 46.3 1.0 CG D:HIS1390 4.4 45.1 1.0 CB D:ASP1389 4.7 38.4 1.0 OD2 D:ASP1389 4.8 40.1 1.0

P.F.Chan, T.Germe, B.D.Bax, J.Huang, R.K.Thalji, E.Bacque, A.Checchia, D.Chen, H.Cui, X.Ding, K.Ingraham, L.Mccloskey, K.Raha, V.Srikannathasan, A.Maxwell, R.A.Stavenger. Thiophene Antibacterials That Allosterically Stabilize Dna-Cleavage Complexes with Dna Gyrase. Proc. Natl. Acad. Sci. V. 114 E4492 2017U.S.A..
ISSN: ESSN 1091-6490
PubMed: 28507124
DOI: 10.1073/PNAS.1700721114