Fluorine in PDB 4b4m: Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor

All present enzymatic activity of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor:
2.7.7.74;

The structure of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor, PDB code: 4b4m was solved by M.S.Alphey, L.Pirrie, L.S.Torrie, M.Gardiner, N.J.Westwood, D.Gray, J.H.Naismith, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.66 / 2.35
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	64.160, 153.960, 134.750, 90.00, 92.38, 90.00
R / Rfree (%)	18.3 / 23.7

The structure of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Fluorine atom in the Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor (pdb code 4b4m). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor, PDB code: 4b4m:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F400 b:39.7 occ:1.00 FAM A:JWT400 0.0 39.7 1.0 CAT A:JWT400 1.4 35.5 1.0 CAS A:JWT400 2.4 36.8 1.0 CAK A:JWT400 2.4 34.3 1.0 O A:TYR38 2.9 30.2 1.0 CB A:SER41 3.0 31.5 1.0 OG1 A:THR42 3.0 27.3 1.0 N A:THR42 3.2 24.7 1.0 C A:SER41 3.4 28.9 1.0 CB A:ALA251 3.5 30.1 1.0 CAR A:JWT400 3.6 36.0 1.0 CAJ A:JWT400 3.6 34.5 1.0 CA A:SER41 3.7 29.6 1.0 CA A:THR42 3.7 27.1 1.0 O A:HOH2018 3.7 49.6 1.0 C A:TYR38 3.9 31.8 1.0 O A:SER41 4.0 29.8 1.0 CB A:THR42 4.0 28.4 1.0 CA A:ALA251 4.1 30.4 1.0 OG A:SER41 4.1 34.8 1.0 CAI A:JWT400 4.1 36.9 1.0 CA A:TYR38 4.2 31.5 1.0 N A:SER41 4.4 29.4 1.0 N A:ALA251 4.7 29.1 1.0 CB A:TYR38 4.8 29.4 1.0 CD1 A:ILE256 4.8 30.5 1.0 O A:TYR37 4.8 31.4 1.0

Fluorine binding site 2 out of 4 in the Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F400 b:42.1 occ:1.00 FAM B:JWT400 0.0 42.1 1.0 CAT B:JWT400 1.3 43.1 1.0 CAK B:JWT400 2.3 43.1 1.0 CAS B:JWT400 2.3 45.6 1.0 O B:TYR38 2.9 40.8 1.0 CB B:SER41 3.1 36.9 1.0 N B:THR42 3.2 31.8 1.0 OG1 B:THR42 3.3 29.2 1.0 CB B:ALA251 3.4 34.3 1.0 C B:SER41 3.5 34.7 1.0 O B:HOH2012 3.5 44.7 1.0 CAJ B:JWT400 3.6 42.9 1.0 CAR B:JWT400 3.6 44.1 1.0 CA B:THR42 3.8 30.0 1.0 CA B:SER41 3.8 35.7 1.0 C B:TYR38 3.9 36.5 1.0 CAI B:JWT400 4.0 44.8 1.0 CA B:ALA251 4.1 38.5 1.0 O B:SER41 4.1 35.8 1.0 CA B:TYR38 4.2 36.7 1.0 CB B:THR42 4.2 30.8 1.0 OG B:SER41 4.3 34.0 1.0 N B:SER41 4.5 36.7 1.0 N B:ALA251 4.7 38.7 1.0 O B:TYR113 4.8 37.8 1.0 CB B:TYR38 4.8 35.0 1.0 O B:TYR37 4.8 32.9 1.0 CD1 B:ILE256 4.9 42.8 1.0

Fluorine binding site 3 out of 4 in the Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:F400 b:42.6 occ:1.00 FAM C:JWT400 0.0 42.6 1.0 CAT C:JWT400 1.2 37.6 1.0 CAK C:JWT400 2.2 35.7 1.0 CAS C:JWT400 2.2 38.3 1.0 O C:TYR38 3.0 29.2 1.0 OG1 C:THR42 3.1 26.4 1.0 CB C:SER41 3.2 28.0 1.0 N C:THR42 3.2 28.8 1.0 O C:HOH2012 3.4 41.9 1.0 CAJ C:JWT400 3.5 35.1 1.0 CAR C:JWT400 3.5 39.0 1.0 C C:SER41 3.5 30.6 1.0 CB C:ALA251 3.7 25.9 1.0 CA C:THR42 3.8 29.4 1.0 CA C:SER41 3.9 29.3 1.0 CAI C:JWT400 4.0 37.0 1.0 C C:TYR38 4.0 29.9 1.0 CB C:THR42 4.0 28.9 1.0 O C:SER41 4.1 31.3 1.0 CA C:ALA251 4.1 28.5 1.0 CA C:TYR38 4.2 30.6 1.0 OG C:SER41 4.3 31.1 1.0 N C:SER41 4.5 28.9 1.0 N C:ALA251 4.7 26.8 1.0 O C:TYR37 4.8 37.2 1.0 CB C:TYR38 4.9 30.9 1.0 O C:TYR113 4.9 32.5 1.0 CD1 C:ILE256 4.9 28.5 1.0

Fluorine binding site 4 out of 4 in the Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ D:F400 b:44.5 occ:1.00 FAM D:JWT400 0.0 44.5 1.0 CAT D:JWT400 1.3 44.5 1.0 CAS D:JWT400 2.3 45.0 1.0 CAK D:JWT400 2.3 43.8 1.0 CB D:SER41 2.9 34.4 1.0 O D:TYR38 3.1 32.4 1.0 N D:THR42 3.3 33.2 1.0 CB D:ALA251 3.3 31.9 1.0 OG1 D:THR42 3.4 33.0 1.0 C D:SER41 3.5 31.7 1.0 O D:HOH2011 3.5 38.6 1.0 CAR D:JWT400 3.6 44.7 1.0 CAJ D:JWT400 3.6 40.6 1.0 CA D:SER41 3.8 34.2 1.0 CA D:THR42 3.9 30.5 1.0 CA D:ALA251 4.0 33.8 1.0 C D:TYR38 4.0 31.6 1.0 O D:SER41 4.0 31.4 1.0 CAI D:JWT400 4.0 43.5 1.0 OG D:SER41 4.1 35.4 1.0 CA D:TYR38 4.2 31.3 1.0 CB D:THR42 4.3 31.6 1.0 N D:SER41 4.5 33.5 1.0 N D:ALA251 4.6 30.4 1.0 O D:TYR37 4.7 32.3 1.0 CB D:TYR38 4.8 31.1 1.0 O D:TYR113 4.8 37.6 1.0 CD1 D:ILE256 4.8 34.2 1.0

M.S.Alphey, L.Pirrie, L.S.Torrie, W.A.Boulkeroua, M.Gardiner, A.Sarkar, M.Maringer, W.Oehlmann, R.Brenk, M.S.Scherman, M.Mcneil, M.Rejzek, R.A.Field, M.Singh, D.Gray, N.J.Westwood, J.H.Naismith. Allosteric Competitive Inhibitors of the Glucose-1-Phosphate Thymidylyltransferase (Rmla) From Pseudomonas Aeruginosa. Acs Chem. Biol. V. 8 387 2013.
ISSN: ESSN 1554-8937
PubMed: 23138692
DOI: 10.1021/CB300426U