Fluorine in PDB 6y8n: Mycobacterium Thermoresistibile GYRB21 in Complex with REDX03863

All present enzymatic activity of Mycobacterium Thermoresistibile GYRB21 in Complex with REDX03863:
5.6.2.2;

The structure of Mycobacterium Thermoresistibile GYRB21 in Complex with REDX03863, PDB code: 6y8n was solved by S.R.Henderson, C.E.M.Stevenson, B.Malone, Y.Zholnerovych, L.A.Mitchenall, M.Pichowicz, D.H.Mcgarry, I.R.Cooper, C.Charrier, A.Salisbury, D.M.Lawson, A.Maxwell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.69 / 1.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	43.769, 51.666, 82.911, 90.00, 100.25, 90.00
R / Rfree (%)	14.9 / 20.3

The structure of Mycobacterium Thermoresistibile GYRB21 in Complex with REDX03863 also contains other interesting chemical elements:

Zinc

(Zn)

6 atoms

The binding sites of Fluorine atom in the Mycobacterium Thermoresistibile GYRB21 in Complex with REDX03863 (pdb code 6y8n). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Mycobacterium Thermoresistibile GYRB21 in Complex with REDX03863, PDB code: 6y8n:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Mycobacterium Thermoresistibile GYRB21 in Complex with REDX03863


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Mycobacterium Thermoresistibile GYRB21 in Complex with REDX03863 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:27.7 occ:1.00 F1 A:OGH401 0.0 27.7 1.0 C11 A:OGH401 1.4 24.2 1.0 C12 A:OGH401 2.3 23.3 1.0 C10 A:OGH401 2.4 21.7 1.0 CG2 A:VAL125 3.2 32.5 1.0 C13 A:OGH401 3.6 22.4 1.0 CE A:MET100 3.6 34.8 1.0 C9 A:OGH401 3.7 24.3 1.0 CG2 A:VAL171 3.8 20.5 1.0 CB A:VAL125 4.0 26.8 1.0 CG1 A:VAL125 4.1 29.2 1.0 CB A:ASN52 4.1 21.1 1.0 C14 A:OGH401 4.1 19.9 1.0 CG1 A:VAL49 4.2 22.5 1.0 CB A:VAL171 4.5 19.5 1.0 CG A:ASN52 4.5 25.6 1.0 ND2 A:ASN52 4.5 33.3 1.0 CG1 A:VAL171 4.5 20.0 1.0 CA A:VAL49 4.6 19.2 1.0 CG2 A:VAL49 4.6 19.5 1.0 CB A:VAL49 4.7 19.9 1.0 SD A:MET100 4.7 32.2 1.0 N5 A:OGH401 4.8 23.3 1.0 O A:VAL49 4.8 20.1 1.0 CD1 A:ILE84 4.8 27.5 1.0 C20 A:OGH401 5.0 24.1 1.0

Fluorine binding site 2 out of 2 in the Mycobacterium Thermoresistibile GYRB21 in Complex with REDX03863


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Mycobacterium Thermoresistibile GYRB21 in Complex with REDX03863 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:21.6 occ:1.00 F1 B:OGH401 0.0 21.6 1.0 C11 B:OGH401 1.4 21.3 1.0 C12 B:OGH401 2.3 20.1 1.0 C10 B:OGH401 2.4 21.4 1.0 CG2 B:VAL125 3.4 32.4 1.0 CE B:MET100 3.5 32.2 1.0 C13 B:OGH401 3.6 18.9 1.0 C9 B:OGH401 3.6 21.7 1.0 CG2 B:VAL171 3.8 19.3 1.0 CG1 B:VAL125 3.8 27.1 1.0 CB B:ASN52 4.0 21.1 1.0 C14 B:OGH401 4.1 20.9 1.0 CB B:VAL125 4.1 27.9 1.0 CG B:ASN52 4.3 24.7 1.0 OD1 B:ASN52 4.4 31.9 1.0 CG1 B:VAL49 4.4 18.8 1.0 CB B:VAL171 4.6 18.7 1.0 CA B:VAL49 4.7 17.3 1.0 SD B:MET100 4.7 29.1 1.0 N5 B:OGH401 4.7 20.0 1.0 CG1 B:VAL171 4.7 19.0 1.0 CG2 B:VAL49 4.8 17.9 1.0 CG1 B:VAL99 4.9 27.6 1.0 CB B:VAL49 4.9 17.2 1.0 O B:VAL49 4.9 19.2 1.0 C8 B:OGH401 5.0 21.4 1.0

S.R.Henderson, C.E.M.Stevenson, B.Malone, Y.Zholnerovych, L.A.Mitchenall, M.Pichowicz, D.H.Mcgarry, I.R.Cooper, C.Charrier, A.M.Salisbury, D.M.Lawson, A.Maxwell. Structural and Mechanistic Analysis of Atpase Inhibitors Targeting Mycobacterial Dna Gyrase. J.Antimicrob.Chemother. V. 75 2835 2020.
ISSN: ESSN 1460-2091
PubMed: 32728686
DOI: 10.1093/JAC/DKAA286