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Chlorine in PDB 6tqg: 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:
2.7.7.24;

Protein crystallography data

The structure of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor, PDB code: 6tqg was solved by M.S.Alphey, G.Xiao, J.N.Westwood, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.57 / 2.45
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 73.011, 137.920, 73.930, 90.00, 102.98, 90.00
R / Rfree (%) 25.7 / 28.4

Other elements in 6tqg:

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

Bromine (Br) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor (pdb code 6tqg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor, PDB code: 6tqg:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 6tqg

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Chlorine binding site 1 out of 8 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:Cl303

b:24.2
occ:1.00
 N C:GLY220 3.2 29.6 1.0
ND1 A:HIS116 3.3 36.2 1.0
CA C:GLY218 3.6 30.6 1.0
CA C:GLY220 3.7 29.4 1.0
C C:GLY218 3.7 30.1 1.0
N C:ARG219 3.7 29.8 1.0
CA A:HIS116 3.8 36.2 1.0
C21 A:NVQ301 4.0 41.5 1.0
CB A:HIS116 4.0 36.2 1.0
C19 A:NVQ301 4.0 38.3 1.0
CG A:HIS116 4.1 36.3 1.0
O A:HOH402 4.2 20.4 1.0
C C:ARG219 4.3 29.5 1.0
CE1 A:HIS116 4.3 36.7 1.0
O C:GLY218 4.3 29.6 1.0
CG C:ARG219 4.3 29.1 1.0
C20 A:NVQ301 4.4 39.3 1.0
CA C:ARG219 4.5 29.5 1.0
N A:ASP117 4.6 38.6 1.0
C C:GLY220 4.7 29.6 1.0
N C:GLY218 4.7 30.7 1.0
N A:HIS116 4.7 35.4 1.0
C A:HIS116 4.8 37.1 1.0
O A:GLY115 4.8 33.8 1.0
N3 A:NVQ301 4.8 36.4 1.0
N C:TYR221 4.8 30.0 1.0

Chlorine binding site 2 out of 8 in 6tqg

Go back to Chlorine Binding Sites List in 6tqg
Chlorine binding site 2 out of 8 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
A:Cl304

b:30.7
occ:1.00
 O C:HOH413 2.9 31.0 1.0
N A:GLY220 3.2 36.9 1.0
ND1 C:HIS116 3.2 36.0 1.0
CA A:GLY218 3.6 38.8 1.0
CA A:GLY220 3.6 36.3 1.0
N A:ARG219 3.7 38.8 1.0
C A:GLY218 3.7 38.7 1.0
CA C:HIS116 3.8 37.2 1.0
O C:HOH402 3.8 29.1 1.0
CB C:HIS116 3.9 36.6 1.0
C21 C:NVQ301 4.0 45.8 1.0
C19 C:NVQ301 4.0 43.5 1.0
CG C:HIS116 4.0 36.3 1.0
C A:ARG219 4.3 37.5 1.0
CG A:ARG219 4.3 39.9 1.0
CE1 C:HIS116 4.3 36.4 1.0
O A:GLY218 4.4 38.2 1.0
CA A:ARG219 4.5 38.5 1.0
C22 C:NVQ301 4.6 48.9 1.0
C20 C:NVQ301 4.6 44.3 1.0
N C:ASP117 4.7 41.5 1.0
N C:HIS116 4.7 36.4 1.0
C A:GLY220 4.7 35.5 1.0
N A:GLY218 4.7 38.7 1.0
N3 C:NVQ301 4.8 42.7 1.0
C C:HIS116 4.8 38.5 1.0
O C:GLY115 4.8 35.2 1.0
N5 C:NVQ301 4.9 46.9 1.0
N A:TYR221 4.9 35.6 1.0

Chlorine binding site 3 out of 8 in 6tqg

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Chlorine binding site 3 out of 8 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
A:Cl305

b:25.3
occ:1.00
 OG1 A:THR200 3.0 51.8 1.0
ND2 A:ASN203 3.3 46.2 1.0
CG2 A:VAL172 3.7 39.7 1.0
CA A:THR200 3.7 52.4 1.0
CG1 A:VAL172 3.8 38.4 1.0
CB A:VAL172 3.8 39.0 1.0
CB A:THR200 3.8 52.5 1.0
CG2 A:THR200 4.2 53.2 1.0
CA A:GLY146 4.2 49.5 1.0
CG A:ASN203 4.3 46.4 1.0
CB A:ASN203 4.4 47.8 1.0
N A:THR200 4.4 52.7 1.0
CD1 A:LEU159 4.5 55.4 1.0
CD2 A:LEU159 4.6 55.4 1.0
C A:GLY146 4.8 49.5 1.0
CE1 A:TYR176 4.9 38.4 1.0
CG2 A:ILE199 4.9 53.7 1.0
C A:THR200 4.9 52.9 1.0
CB A:LEU159 4.9 56.7 1.0
O A:THR200 4.9 53.7 1.0
CG A:LEU159 4.9 56.0 1.0
C A:ILE199 4.9 53.2 1.0
O A:ILE199 5.0 52.8 1.0

Chlorine binding site 4 out of 8 in 6tqg

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Chlorine binding site 4 out of 8 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
B:Cl303

b:32.4
occ:1.00
 N B:GLY220 3.1 33.2 1.0
ND1 D:HIS116 3.3 38.9 1.0
O D:HOH413 3.6 31.7 1.0
CA B:GLY220 3.6 32.7 1.0
CA B:GLY218 3.6 35.2 1.0
N B:ARG219 3.6 34.9 1.0
C B:GLY218 3.7 35.0 1.0
CA D:HIS116 3.8 38.3 1.0
O D:HOH401 3.8 27.6 1.0
CB D:HIS116 3.9 37.9 1.0
CG D:HIS116 4.1 38.4 1.0
C B:ARG219 4.2 33.5 1.0
C19 D:NVQ301 4.3 37.1 1.0
CG B:ARG219 4.3 35.9 1.0
O B:GLY218 4.3 34.9 1.0
CE1 D:HIS116 4.3 39.5 1.0
CA B:ARG219 4.4 34.6 1.0
N D:ASP117 4.6 41.8 1.0
C B:GLY220 4.6 32.1 1.0
C22 D:NVQ301 4.7 41.4 1.0
N3 D:NVQ301 4.7 36.9 1.0
N D:HIS116 4.7 37.3 1.0
N B:GLY218 4.7 35.0 1.0
C D:HIS116 4.8 39.8 1.0
O D:GLY115 4.8 36.2 1.0
N B:TYR221 4.9 32.3 1.0
N5 D:NVQ301 4.9 39.4 1.0
CB B:ARG219 5.0 35.6 1.0

Chlorine binding site 5 out of 8 in 6tqg

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Chlorine binding site 5 out of 8 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 5 of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl304

b:28.9
occ:1.00
 ND1 B:HIS116 3.3 36.8 1.0
N D:GLY220 3.3 30.5 1.0
CA D:GLY220 3.7 30.5 1.0
CA B:HIS116 3.8 35.1 1.0
C21 B:NVQ301 3.8 44.1 1.0
CA D:GLY218 3.8 31.2 1.0
C19 B:NVQ301 3.9 42.1 1.0
C D:GLY218 3.9 30.8 1.0
N D:ARG219 3.9 30.8 1.0
CB B:HIS116 4.0 36.0 1.0
CG B:HIS116 4.1 36.8 1.0
O B:HOH401 4.2 12.6 1.0
C20 B:NVQ301 4.2 41.1 1.0
CE1 B:HIS116 4.3 37.8 1.0
C D:ARG219 4.4 30.5 1.0
CG D:ARG219 4.5 30.7 1.0
N B:ASP117 4.5 37.1 1.0
O D:GLY218 4.6 30.0 1.0
N B:HIS116 4.6 34.6 1.0
N3 B:NVQ301 4.7 40.1 1.0
C B:HIS116 4.7 35.7 1.0
O B:GLY115 4.7 32.8 1.0
CA D:ARG219 4.7 30.6 1.0
C D:GLY220 4.8 30.4 1.0
N D:GLY218 4.9 31.4 1.0
N D:TYR221 5.0 30.7 1.0

Chlorine binding site 6 out of 8 in 6tqg

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Chlorine binding site 6 out of 8 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 6 of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl305

b:21.7
occ:1.00
 OG1 B:THR200 3.0 46.2 1.0
ND2 B:ASN203 3.1 44.8 1.0
CA B:THR200 3.6 48.2 1.0
CB B:THR200 3.8 48.0 1.0
CG1 B:VAL172 3.8 36.7 1.0
CG2 B:VAL172 3.8 37.8 1.0
CB B:VAL172 3.9 37.2 1.0
CG B:ASN203 4.1 44.7 1.0
CG2 B:THR200 4.1 48.4 1.0
CB B:ASN203 4.1 46.1 1.0
N B:THR200 4.2 48.6 1.0
CA B:GLY146 4.4 45.4 1.0
CD1 B:LEU159 4.5 51.5 1.0
CD2 B:LEU159 4.7 51.8 1.0
C B:ILE199 4.7 48.7 1.0
C B:THR200 4.7 49.0 1.0
CE2 B:TYR176 4.7 41.2 1.0
O B:THR200 4.8 50.8 1.0
CG2 B:ILE199 4.8 47.7 1.0
O B:ILE199 4.8 49.6 1.0
CG B:LEU159 5.0 52.1 1.0
CB B:LEU159 5.0 52.9 1.0

Chlorine binding site 7 out of 8 in 6tqg

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Chlorine binding site 7 out of 8 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 7 of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl303

b:22.1
occ:1.00
 O C:HOH409 3.0 30.8 1.0
OG1 C:THR200 3.0 46.1 1.0
ND2 C:ASN203 3.2 43.5 1.0
CA C:THR200 3.6 47.2 1.0
CB C:THR200 3.7 46.8 1.0
CG1 C:VAL172 3.8 34.7 1.0
CG2 C:VAL172 3.8 34.5 1.0
CB C:VAL172 3.8 34.6 1.0
CG2 C:THR200 4.1 46.8 1.0
CG C:ASN203 4.2 43.5 1.0
N C:THR200 4.2 48.2 1.0
CB C:ASN203 4.3 43.0 1.0
CA C:GLY146 4.3 40.3 1.0
CD1 C:LEU159 4.5 40.8 1.0
CG2 C:ILE199 4.7 48.9 1.0
C C:ILE199 4.8 49.2 1.0
C C:THR200 4.8 48.0 1.0
CE1 C:TYR176 4.8 37.2 1.0
CD2 C:LEU159 4.8 40.7 1.0
O C:THR200 4.8 48.4 1.0
O C:ILE199 4.8 49.4 1.0
C C:GLY146 4.9 39.6 1.0

Chlorine binding site 8 out of 8 in 6tqg

Go back to Chlorine Binding Sites List in 6tqg
Chlorine binding site 8 out of 8 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 8 of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl303

b:21.1
occ:1.00
 OG1 D:THR200 3.1 47.9 1.0
ND2 D:ASN203 3.2 43.1 1.0
CA D:THR200 3.7 48.2 1.0
CG2 D:VAL172 3.8 32.2 1.0
CG1 D:VAL172 3.8 32.8 1.0
CB D:THR200 3.8 48.0 1.0
CB D:VAL172 3.8 32.4 1.0
CG2 D:THR200 4.1 47.7 1.0
CG D:ASN203 4.1 43.3 1.0
CB D:ASN203 4.2 42.9 1.0
N D:THR200 4.4 49.5 1.0
CD1 D:LEU159 4.4 37.2 1.0
CA D:GLY146 4.4 39.6 1.0
CD2 D:LEU159 4.6 36.7 1.0
O D:HOH402 4.7 35.9 1.0
O D:THR200 4.8 48.0 1.0
C D:THR200 4.8 47.8 1.0
CE1 D:TYR176 4.8 39.1 1.0
CG2 D:ILE199 4.8 52.1 1.0
C D:ILE199 4.9 51.1 1.0
CG D:LEU159 4.9 37.3 1.0
O D:ILE199 4.9 50.2 1.0
CB D:LEU159 4.9 37.9 1.0
C D:GLY146 5.0 38.5 1.0

Reference:

G.Xiao, M.S.Alphey, F.Tran, N.J.Westwood, J.H.Naismith. Potent Allosteric Inhibitors of Pseudomonas Aeruginosa Glucose-1-Phosphate Thymidylyltransferase (Rmla) To Be Published.
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