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Bromine in PDB 5fts: 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: 5fts was solved by M.S.Alphey, F.Tran, N.J.Westwood, J.H.Naismith, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 134.37 / 2.20
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 64.010, 153.940, 134.480, 90.00, 92.37, 90.00
R / Rfree (%) 19.9 / 25.9

Other elements in 5fts:

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

Chlorine (Cl) 4 atoms

Bromine Binding Sites:

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

Bromine binding site 1 out of 8 in 5fts

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Bromine 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 Bromine with other atoms in the Br 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:Br1294

b:41.6
occ:0.50
 BR A:P3I1294 0.0 41.6 0.5
CAY A:P3I1294 1.8 37.5 0.5
CAZ A:P3I1294 2.8 35.9 0.5
CAV A:P3I1294 2.8 37.1 0.5
CAY A:P3I1294 3.1 41.2 0.5
CAU A:P3I1294 3.1 36.9 0.5
CAV A:P3I1294 3.4 39.5 0.5
BR A:P3I1294 3.4 40.4 0.5
NAS A:P3I1294 3.6 33.1 0.5
CAZ A:P3I1294 3.6 40.5 0.5
NAS A:P3I1294 3.7 33.0 0.5
CAU A:P3I1294 3.8 37.6 0.5
CBA A:P3I1294 4.0 34.9 0.5
CAW A:P3I1294 4.1 38.9 0.5
CAW A:P3I1294 4.1 36.3 0.5
CB A:HIS119 4.2 46.5 1.0
NAQ A:P3I1294 4.3 35.1 0.5
CBA A:P3I1294 4.3 39.0 0.5
CAR A:P3I1294 4.4 34.4 0.5
CAX A:P3I1294 4.5 40.0 0.5
CAR A:P3I1294 4.5 34.0 0.5
NAQ A:P3I1294 4.6 34.9 0.5
CAX A:P3I1294 4.6 36.1 0.5
CG A:HIS119 4.7 53.6 1.0
O A:HOH2044 5.0 26.0 1.0

Bromine binding site 2 out of 8 in 5fts

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Bromine 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 Bromine with other atoms in the Br 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:Br1294

b:40.4
occ:0.50
 BR A:P3I1294 0.0 40.4 0.5
CAY A:P3I1294 1.9 41.2 0.5
CAZ A:P3I1294 2.8 40.5 0.5
CAV A:P3I1294 3.0 39.5 0.5
CAY A:P3I1294 3.1 37.5 0.5
CAV A:P3I1294 3.2 37.1 0.5
CAU A:P3I1294 3.4 36.9 0.5
BR A:P3I1294 3.4 41.6 0.5
CAU A:P3I1294 3.5 37.6 0.5
CAZ A:P3I1294 3.7 35.9 0.5
CAW A:P3I1294 3.9 36.3 0.5
CD A:ARG259 3.9 29.2 1.0
CBA A:P3I1294 4.1 39.0 0.5
CAW A:P3I1294 4.3 38.9 0.5
CBA A:P3I1294 4.3 34.9 0.5
CAX A:P3I1294 4.3 36.1 0.5
CAX A:P3I1294 4.7 40.0 0.5
CB A:ARG259 4.8 26.9 1.0
CG A:ARG259 4.8 28.1 1.0
NE A:ARG259 4.9 30.2 1.0
NAQ A:P3I1294 4.9 35.1 0.5
O A:TYR293 4.9 37.0 1.0
NAQ A:P3I1294 5.0 34.9 0.5

Bromine binding site 3 out of 8 in 5fts

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Bromine 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 Bromine with other atoms in the Br binding site number 3 of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1294

b:41.7
occ:0.50
 BR B:P3I1294 0.0 41.7 0.5
CAY B:P3I1294 1.9 38.4 0.5
CAZ B:P3I1294 2.8 36.5 0.5
CAV B:P3I1294 2.8 36.3 0.5
CAY B:P3I1294 3.0 36.5 0.5
CAU B:P3I1294 3.1 35.3 0.5
BR B:P3I1294 3.2 40.4 0.5
CAV B:P3I1294 3.3 34.5 0.5
O B:HOH2032 3.5 36.1 1.0
CAU B:P3I1294 3.6 33.7 0.5
NAS B:P3I1294 3.6 34.5 0.5
CAZ B:P3I1294 3.6 35.8 0.5
NAS B:P3I1294 3.7 33.5 0.5
O B:HOH2033 3.8 33.9 1.0
CAW B:P3I1294 4.0 33.9 0.5
CBA B:P3I1294 4.1 35.9 0.5
CB B:HIS119 4.1 38.3 1.0
CAW B:P3I1294 4.1 36.4 0.5
NAQ B:P3I1294 4.2 35.8 0.5
CBA B:P3I1294 4.3 35.9 0.5
CAR B:P3I1294 4.4 35.1 0.5
NAQ B:P3I1294 4.4 34.3 0.5
CAR B:P3I1294 4.5 34.2 0.5
CAX B:P3I1294 4.5 35.1 0.5
CG B:HIS119 4.5 41.9 1.0
CAX B:P3I1294 4.6 36.7 0.5
CD2 B:HIS119 4.9 42.9 1.0

Bromine binding site 4 out of 8 in 5fts

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Bromine 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 Bromine with other atoms in the Br 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:Br1294

b:40.4
occ:0.50
 BR B:P3I1294 0.0 40.4 0.5
CAY B:P3I1294 1.8 36.5 0.5
CAZ B:P3I1294 2.7 35.8 0.5
CAV B:P3I1294 2.9 34.5 0.5
CAY B:P3I1294 2.9 38.4 0.5
CAV B:P3I1294 3.0 36.3 0.5
BR B:P3I1294 3.2 41.7 0.5
CAU B:P3I1294 3.2 35.3 0.5
CAU B:P3I1294 3.3 33.7 0.5
CAZ B:P3I1294 3.6 36.5 0.5
CAW B:P3I1294 3.7 36.4 0.5
CBA B:P3I1294 4.0 35.9 0.5
CD B:ARG259 4.1 27.0 1.0
CAW B:P3I1294 4.1 33.9 0.5
CBA B:P3I1294 4.2 35.9 0.5
CAX B:P3I1294 4.3 36.7 0.5
CAX B:P3I1294 4.6 35.1 0.5
NAQ B:P3I1294 4.7 35.8 0.5
CB B:ARG259 4.8 25.7 1.0
NAQ B:P3I1294 4.8 34.3 0.5

Bromine binding site 5 out of 8 in 5fts

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Bromine 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 Bromine with other atoms in the Br binding site number 5 of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br1294

b:54.3
occ:0.50
 BR C:P3I1294 0.0 54.3 0.5
CAY C:P3I1294 1.9 50.7 0.5
CAZ C:P3I1294 2.8 48.1 0.5
CAV C:P3I1294 2.9 49.0 0.5
CAY C:P3I1294 3.1 60.9 0.5
CAU C:P3I1294 3.1 47.5 0.5
CAV C:P3I1294 3.1 57.5 0.5
CAU C:P3I1294 3.3 53.9 0.5
O C:HOH2035 3.4 48.1 1.0
BR C:P3I1294 3.4 58.7 0.5
NAS C:P3I1294 3.5 49.7 0.5
NAS C:P3I1294 3.6 52.1 0.5
CAZ C:P3I1294 3.8 59.8 0.5
CAW C:P3I1294 3.8 57.6 0.5
CB C:HIS119 3.9 53.2 1.0
CBA C:P3I1294 4.1 47.9 0.5
CAW C:P3I1294 4.2 47.4 0.5
NAQ C:P3I1294 4.2 46.6 0.5
NAQ C:P3I1294 4.2 50.1 0.5
CAR C:P3I1294 4.3 46.9 0.5
CAR C:P3I1294 4.3 48.9 0.5
CBA C:P3I1294 4.4 59.0 0.5
CAX C:P3I1294 4.4 59.1 0.5
CG C:HIS119 4.5 58.4 1.0
CAX C:P3I1294 4.6 48.9 0.5
CD1 C:LEU45 4.8 41.5 1.0
CD2 C:HIS119 5.0 62.0 1.0
OAT C:P3I1294 5.0 50.9 1.0

Bromine binding site 6 out of 8 in 5fts

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Bromine 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 Bromine with other atoms in the Br binding site number 6 of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br1294

b:58.7
occ:0.50
 BR C:P3I1294 0.0 58.7 0.5
CAY C:P3I1294 1.9 60.9 0.5
CAZ C:P3I1294 2.8 59.8 0.5
CAV C:P3I1294 2.9 57.5 0.5
CAY C:P3I1294 3.1 50.7 0.5
CAV C:P3I1294 3.2 49.0 0.5
CAU C:P3I1294 3.2 53.9 0.5
CAU C:P3I1294 3.3 47.5 0.5
BR C:P3I1294 3.4 54.3 0.5
CAZ C:P3I1294 3.7 48.1 0.5
CAW C:P3I1294 3.8 47.4 0.5
CD C:ARG259 4.0 35.8 1.0
CBA C:P3I1294 4.1 59.0 0.5
CAW C:P3I1294 4.2 57.6 0.5
CBA C:P3I1294 4.3 47.9 0.5
CAX C:P3I1294 4.4 48.9 0.5
CAX C:P3I1294 4.6 59.1 0.5
NAQ C:P3I1294 4.8 50.1 0.5
NAQ C:P3I1294 4.8 46.6 0.5
CB C:ARG259 4.9 35.4 1.0

Bromine binding site 7 out of 8 in 5fts

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Bromine 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 Bromine with other atoms in the Br binding site number 7 of Pseudomonas Aeruginosa Rmla in Complex with Allosteric Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br1294

b:58.9
occ:0.50
 BR D:P3I1294 0.0 58.9 0.5
CAY D:P3I1294 1.9 52.6 0.5
CAZ D:P3I1294 2.9 50.2 0.5
CAV D:P3I1294 2.9 50.3 0.5
CAY D:P3I1294 3.2 57.9 0.5
CAU D:P3I1294 3.2 47.9 0.5
BR D:P3I1294 3.3 56.7 0.5
CAV D:P3I1294 3.4 54.5 0.5
CAU D:P3I1294 3.6 50.5 0.5
CAZ D:P3I1294 3.8 56.6 0.5
NAS D:P3I1294 3.9 47.5 0.5
NAS D:P3I1294 3.9 48.7 0.5
O D:HOH2037 4.0 31.2 1.0
CBA D:P3I1294 4.2 48.1 0.5
CAW D:P3I1294 4.2 55.6 0.5
CAW D:P3I1294 4.2 48.8 0.5
CB D:HIS119 4.3 40.4 1.0
NAQ D:P3I1294 4.4 47.3 0.5
CBA D:P3I1294 4.5 56.2 0.5
NAQ D:P3I1294 4.5 48.5 0.5
CAR D:P3I1294 4.6 47.2 0.5
CG D:HIS119 4.6 47.9 1.0
CAR D:P3I1294 4.7 48.1 0.5
CAX D:P3I1294 4.7 55.6 0.5
CAX D:P3I1294 4.7 48.8 0.5
CD2 D:HIS119 4.9 52.0 1.0

Bromine binding site 8 out of 8 in 5fts

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Bromine 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 Bromine with other atoms in the Br 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:Br1294

b:56.7
occ:0.50
 BR D:P3I1294 0.0 56.7 0.5
CAY D:P3I1294 1.9 57.9 0.5
CAZ D:P3I1294 2.8 56.6 0.5
CAV D:P3I1294 2.9 54.5 0.5
CAY D:P3I1294 3.0 52.6 0.5
CAV D:P3I1294 3.1 50.3 0.5
CAU D:P3I1294 3.3 50.5 0.5
BR D:P3I1294 3.3 58.9 0.5
CAU D:P3I1294 3.3 47.9 0.5
O D:HOH2073 3.6 30.5 1.0
CAZ D:P3I1294 3.6 50.2 0.5
CD D:ARG259 3.8 34.3 1.0
CAW D:P3I1294 3.8 48.8 0.5
CBA D:P3I1294 4.1 56.2 0.5
CAW D:P3I1294 4.2 55.6 0.5
CBA D:P3I1294 4.3 48.1 0.5
CAX D:P3I1294 4.3 48.8 0.5
CAX D:P3I1294 4.6 55.6 0.5
NE D:ARG259 4.7 32.5 1.0
NAQ D:P3I1294 4.8 47.3 0.5
NAQ D:P3I1294 4.8 48.5 0.5
CG D:ARG259 4.8 34.0 1.0
CB D:ARG259 4.8 34.5 1.0
OAO D:P3I1294 5.0 46.1 0.5

Reference:

F.Tran, M.S.Alphey, N.J.Westwood, J.H.Naismith. Allosteric Competitive Inhibitors of the Glucose-1-Phosphate Thymidylyltransferase (Rmla) From Pseudomonas Aeruginosa. To Be Published.
Page generated: Wed Jul 10 23:42:10 2024

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