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Bromine in PDB 7t5r: P. Aeruginosa Lpxa in Complex with Ligand H7

Enzymatic activity of P. Aeruginosa Lpxa in Complex with Ligand H7

All present enzymatic activity of P. Aeruginosa Lpxa in Complex with Ligand H7:
2.3.1.129;

Protein crystallography data

The structure of P. Aeruginosa Lpxa in Complex with Ligand H7, PDB code: 7t5r was solved by M.Sacco, Y.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.96 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 79.31, 82.28, 221.35, 90, 90, 90
R / Rfree (%) 18 / 22.2

Bromine Binding Sites:

The binding sites of Bromine atom in the P. Aeruginosa Lpxa in Complex with Ligand H7 (pdb code 7t5r). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 7 binding sites of Bromine where determined in the P. Aeruginosa Lpxa in Complex with Ligand H7, PDB code: 7t5r:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7;

Bromine binding site 1 out of 7 in 7t5r

Go back to Bromine Binding Sites List in 7t5r
Bromine binding site 1 out of 7 in the P. Aeruginosa Lpxa in Complex with Ligand H7


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of P. Aeruginosa Lpxa in Complex with Ligand H7 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br301

b:55.2
occ:1.00
BR01 A:F30301 0.0 55.2 1.0
C02 A:F30301 2.0 40.5 1.0
C10 A:F30301 3.0 43.7 1.0
C03 A:F30301 3.0 38.2 1.0
C09 A:F30301 3.6 47.6 1.0
CB B:ALA136 3.6 15.0 1.0
SD A:MET169 3.8 54.2 1.0
N04 A:F30301 4.1 39.7 1.0
C05 A:F30301 4.2 42.9 1.0
CA A:GLY151 4.3 17.5 1.0
CB A:ASN133 4.4 14.1 1.0
CA B:ALA138 4.4 16.3 1.0
CB B:ALA138 4.4 17.4 1.0
CG1 A:VAL132 4.4 13.7 1.0
CE A:MET169 4.6 46.3 1.0
O B:ALA136 4.7 15.2 1.0
N B:ALA138 4.7 14.5 1.0
CD1 A:TYR152 4.7 16.7 1.0
CG A:ASN133 4.7 14.2 1.0
CE1 A:TYR152 4.7 17.7 1.0
CA B:ALA136 4.8 14.1 1.0
C B:ALA136 4.8 14.1 1.0
N A:GLY151 5.0 18.3 1.0
C08 A:F30301 5.0 48.0 1.0
OD1 A:ASN133 5.0 14.5 1.0

Bromine binding site 2 out of 7 in 7t5r

Go back to Bromine Binding Sites List in 7t5r
Bromine binding site 2 out of 7 in the P. Aeruginosa Lpxa in Complex with Ligand H7


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of P. Aeruginosa Lpxa in Complex with Ligand H7 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:43.5
occ:1.00
BR01 B:F30401 0.0 43.5 1.0
C02 B:F30401 1.9 27.2 1.0
C03 B:F30401 2.9 33.0 1.0
C10 B:F30401 3.0 32.4 1.0
CB C:ALA136 3.5 16.2 1.0
C09 B:F30401 3.6 32.2 1.0
SD B:MET169 3.8 33.0 1.0
N04 B:F30401 4.1 33.5 1.0
CD1 B:TYR152 4.1 14.8 1.0
C05 B:F30401 4.1 30.7 1.0
CE1 B:TYR152 4.1 16.3 1.0
CA B:GLY151 4.1 15.4 1.0
CB B:ASN133 4.2 13.9 1.0
CG B:ASN133 4.6 14.8 1.0
CG1 B:VAL132 4.7 14.8 1.0
CA C:ALA136 4.8 16.1 1.0
O B:ASN133 4.8 12.8 1.0
C B:GLY151 4.9 14.9 1.0
CB C:ALA138 4.9 17.5 1.0
CA C:ALA138 4.9 18.1 1.0
C C:ALA136 4.9 17.7 1.0
C08 B:F30401 5.0 36.5 1.0
CD2 C:HIS118 5.0 17.2 1.0
O C:ALA136 5.0 20.1 1.0

Bromine binding site 3 out of 7 in 7t5r

Go back to Bromine Binding Sites List in 7t5r
Bromine binding site 3 out of 7 in the P. Aeruginosa Lpxa in Complex with Ligand H7


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of P. Aeruginosa Lpxa in Complex with Ligand H7 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br301

b:51.1
occ:1.00
BR01 C:F30301 0.0 51.1 1.0
C02 C:F30301 1.9 39.6 1.0
C03 C:F30301 2.9 39.9 1.0
C10 C:F30301 3.0 44.6 1.0
CE C:MET169 3.4 33.1 1.0
C09 C:F30301 3.6 46.2 1.0
CB A:ALA136 3.9 15.2 1.0
N04 C:F30301 4.0 41.7 1.0
C05 C:F30301 4.1 42.7 1.0
CA C:GLY151 4.2 15.8 1.0
CG1 C:VAL132 4.3 15.8 1.0
CB A:ALA138 4.3 18.3 1.0
CA A:ALA138 4.4 16.9 1.0
CB C:ASN133 4.5 15.1 1.0
CG C:ASN133 4.7 16.7 1.0
CE1 C:TYR152 4.7 18.2 1.0
CD1 C:TYR152 4.7 17.6 1.0
N A:ALA138 4.8 16.7 1.0
SD C:MET169 4.8 45.0 1.0
N C:GLY151 4.9 15.6 1.0
OD1 C:ASN133 4.9 16.9 1.0
C08 C:F30301 5.0 50.1 1.0

Bromine binding site 4 out of 7 in 7t5r

Go back to Bromine Binding Sites List in 7t5r
Bromine binding site 4 out of 7 in the P. Aeruginosa Lpxa in Complex with Ligand H7


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of P. Aeruginosa Lpxa in Complex with Ligand H7 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br302

b:64.5
occ:1.00
BR01 C:F30302 0.0 64.5 1.0
C02 C:F30302 2.0 68.7 1.0
C10 C:F30302 3.0 70.7 1.0
C03 C:F30302 3.1 66.4 1.0
N13 C:F30301 3.2 58.7 1.0
C11 C:F30301 3.3 54.0 1.0
OG C:SER150 3.3 28.1 1.0
C09 C:F30302 3.6 69.6 1.0
O12 C:F30301 3.7 61.0 1.0
C14 C:F30301 3.7 58.9 1.0
C08 C:F30301 3.7 50.1 1.0
CG2 C:VAL132 3.8 17.4 1.0
C07 C:F30301 3.9 48.5 1.0
CB C:SER150 3.9 21.8 1.0
CG2 C:ILE148 4.0 20.0 1.0
CE1 C:PHE166 4.1 25.3 1.0
N04 C:F30302 4.1 70.2 1.0
C15 C:F30301 4.2 59.1 1.0
C05 C:F30302 4.2 72.8 1.0
CA C:SER150 4.2 19.3 1.0
C19 C:F30301 4.5 59.4 1.0
CZ C:PHE166 4.6 23.9 1.0
C09 C:F30301 4.7 46.2 1.0
N C:SER150 4.9 19.1 1.0
CB C:VAL132 4.9 16.4 1.0
C06 C:F30301 4.9 46.6 1.0
C08 C:F30302 5.0 72.7 1.0

Bromine binding site 5 out of 7 in 7t5r

Go back to Bromine Binding Sites List in 7t5r
Bromine binding site 5 out of 7 in the P. Aeruginosa Lpxa in Complex with Ligand H7


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of P. Aeruginosa Lpxa in Complex with Ligand H7 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br301

b:46.0
occ:1.00
BR01 D:F30301 0.0 46.0 1.0
C02 D:F30301 2.0 37.9 1.0
C03 D:F30301 3.0 35.5 1.0
C10 D:F30301 3.0 41.1 1.0
C09 D:F30301 3.6 43.8 1.0
SD D:MET169 3.8 41.3 1.0
CB F:ALA136 3.8 12.6 1.0
N04 D:F30301 4.1 38.4 1.0
C05 D:F30301 4.1 41.2 1.0
CA D:GLY151 4.2 12.8 1.0
CA F:ALA138 4.2 13.5 1.0
CB F:ALA138 4.3 14.2 1.0
CG1 D:VAL132 4.4 13.2 1.0
CB D:ASN133 4.4 12.8 1.0
N F:ALA138 4.6 12.0 1.0
CG D:ASN133 4.7 13.5 1.0
O F:ALA136 4.8 12.1 1.0
C F:ALA136 4.8 12.5 1.0
CD1 D:TYR152 4.8 15.3 1.0
CA F:ALA136 4.9 11.9 1.0
N D:GLY151 4.9 13.1 1.0
CD2 F:HIS118 4.9 14.5 1.0
CE D:MET169 4.9 34.5 1.0
CE1 D:TYR152 5.0 16.3 1.0
OD1 D:ASN133 5.0 13.6 1.0
C08 D:F30301 5.0 40.8 1.0

Bromine binding site 6 out of 7 in 7t5r

Go back to Bromine Binding Sites List in 7t5r
Bromine binding site 6 out of 7 in the P. Aeruginosa Lpxa in Complex with Ligand H7


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of P. Aeruginosa Lpxa in Complex with Ligand H7 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Br301

b:30.9
occ:1.00
BR01 E:F30301 0.0 30.9 1.0
C02 E:F30301 1.9 23.2 1.0
C03 E:F30301 2.9 25.1 1.0
C10 E:F30301 2.9 25.7 1.0
C09 E:F30301 3.5 24.3 1.0
CB D:ALA136 3.6 13.5 1.0
SD E:MET169 3.8 30.9 1.0
N04 E:F30301 4.0 24.8 1.0
C05 E:F30301 4.1 26.1 1.0
CA E:GLY151 4.2 14.0 1.0
CE1 E:TYR152 4.2 13.8 1.0
CB E:ASN133 4.3 13.4 1.0
CD1 E:TYR152 4.3 12.9 1.0
CB D:ALA138 4.4 14.8 1.0
CA D:ALA138 4.4 14.4 1.0
CG E:ASN133 4.6 14.2 1.0
CG1 E:VAL132 4.6 15.3 1.0
CD2 D:HIS118 4.7 12.9 1.0
CA D:ALA136 4.8 13.4 1.0
CE E:MET169 4.8 26.9 1.0
N D:ALA138 4.9 13.9 1.0
C D:ALA136 4.9 12.5 1.0
C08 E:F30301 4.9 26.1 1.0
ND2 E:ASN133 4.9 14.4 1.0
OD1 E:ASN133 5.0 15.0 1.0
O D:ALA136 5.0 14.1 1.0
N E:GLY151 5.0 14.2 1.0

Bromine binding site 7 out of 7 in 7t5r

Go back to Bromine Binding Sites List in 7t5r
Bromine binding site 7 out of 7 in the P. Aeruginosa Lpxa in Complex with Ligand H7


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of P. Aeruginosa Lpxa in Complex with Ligand H7 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Br301

b:44.4
occ:1.00
BR01 F:F30301 0.0 44.4 1.0
C02 F:F30301 1.9 30.6 1.0
C03 F:F30301 2.9 31.8 1.0
C10 F:F30301 3.0 31.6 1.0
CB E:ALA136 3.4 14.0 1.0
C09 F:F30301 3.6 33.4 1.0
SD F:MET169 3.8 32.8 1.0
N04 F:F30301 4.0 32.4 1.0
C05 F:F30301 4.0 31.2 1.0
CA F:GLY151 4.1 14.3 1.0
CB F:ASN133 4.3 13.4 1.0
CD1 F:TYR152 4.3 16.0 1.0
CE1 F:TYR152 4.4 16.2 1.0
CA E:ALA136 4.7 13.8 1.0
CG1 F:VAL132 4.7 13.4 1.0
CG F:ASN133 4.7 13.8 1.0
CA E:ALA138 4.7 15.8 1.0
CB E:ALA138 4.8 15.1 1.0
CD2 E:HIS118 4.8 16.2 1.0
C E:ALA136 4.8 14.6 1.0
O E:ALA136 4.9 15.4 1.0
N F:GLY151 4.9 13.7 1.0
C F:GLY151 5.0 12.7 1.0
C08 F:F30301 5.0 38.1 1.0

Reference:

M.D.Sacco, K.Defrees, X.Zhang, W.Lawless, E.Nwanochie, A.Balsizer, S.E.Darch, A.R.Renslo, Y.Chen. Structure-Based Ligand Design Targeting Pseudomonas Aeruginosa Lpxa in Lipid A Biosynthesis. Acs Infect Dis. V. 8 1231 2022.
ISSN: ESSN 2373-8227
PubMed: 35653508
DOI: 10.1021/ACSINFECDIS.1C00650
Page generated: Thu Jul 11 04:35:18 2024

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