Chlorine in PDB 4b4g: Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor

Enzymatic activity of 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;

Protein crystallography data

The structure of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor, PDB code: 4b4g 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) 29.11 / 2.50
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 64.110, 153.070, 134.840, 90.00, 92.57, 90.00
R / Rfree (%) 20 / 27.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor (pdb code 4b4g). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor, PDB code: 4b4g:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4b4g

Go back to Chlorine Binding Sites List in 4b4g
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1294

b:35.8
occ:1.00
ND1 A:HIS116 3.2 46.2 1.0
O A:HOH2022 3.6 33.4 1.0
CA A:HIS116 3.9 36.0 1.0
CG A:HIS116 4.0 44.1 1.0
N A:ASP117 4.0 39.9 1.0
CB A:HIS116 4.0 40.3 1.0
CE1 A:HIS116 4.2 48.2 1.0
C A:HIS116 4.5 38.7 1.0
N A:HIS116 4.9 36.1 1.0

Chlorine binding site 2 out of 4 in 4b4g

Go back to Chlorine Binding Sites List in 4b4g
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1294

b:32.2
occ:1.00
O B:HOH2017 2.3 44.6 1.0
ND1 B:HIS116 3.3 41.8 1.0
O B:HOH2016 3.3 25.2 1.0
CA B:HIS116 4.0 38.3 1.0
N B:ASP117 4.0 37.1 1.0
CG B:HIS116 4.2 40.5 1.0
CE1 B:HIS116 4.2 40.9 1.0
CB B:HIS116 4.2 39.0 1.0
C B:HIS116 4.6 39.2 1.0
O B:GLY115 4.9 37.8 1.0
N B:HIS116 5.0 34.2 1.0

Chlorine binding site 3 out of 4 in 4b4g

Go back to Chlorine Binding Sites List in 4b4g
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1295

b:34.7
occ:1.00
ND1 C:HIS116 3.2 43.9 1.0
O C:HOH2016 3.4 26.0 1.0
CA C:HIS116 4.0 40.4 1.0
N C:ASP117 4.1 43.1 1.0
CE1 C:HIS116 4.1 39.9 1.0
CG C:HIS116 4.2 48.4 1.0
CB C:HIS116 4.4 44.7 1.0
C C:HIS116 4.6 43.5 1.0
O C:GLY115 4.8 31.2 1.0
NAP C:KKT400 5.0 37.6 1.0

Chlorine binding site 4 out of 4 in 4b4g

Go back to Chlorine Binding Sites List in 4b4g
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1294

b:44.2
occ:1.00
ND1 D:HIS116 3.1 47.1 1.0
O D:HOH2011 3.3 38.0 1.0
CA D:HIS116 3.7 53.0 1.0
CB D:HIS116 3.8 51.1 1.0
CG D:HIS116 3.9 54.3 1.0
N D:ASP117 4.0 51.9 1.0
CE1 D:HIS116 4.1 50.1 1.0
C D:HIS116 4.4 52.2 1.0
N D:HIS116 4.7 53.4 1.0
O D:GLY115 4.8 44.1 1.0

Reference:

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
Page generated: Sat Dec 12 10:25:28 2020

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