Atomistry » Chlorine » PDB 4bjz-4brk » 4bo5
Atomistry »
  Chlorine »
    PDB 4bjz-4brk »
      4bo5 »

Chlorine in PDB 4bo5: Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with N-(2-Chlorophenyl)-4-Pyrrol-1-Yl-1,3,5-Triazin-2- Amine at 2.6A Resolution

Enzymatic activity of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with N-(2-Chlorophenyl)-4-Pyrrol-1-Yl-1,3,5-Triazin-2- Amine at 2.6A Resolution

All present enzymatic activity of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with N-(2-Chlorophenyl)-4-Pyrrol-1-Yl-1,3,5-Triazin-2- Amine at 2.6A Resolution:
1.1.1.100;

Protein crystallography data

The structure of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with N-(2-Chlorophenyl)-4-Pyrrol-1-Yl-1,3,5-Triazin-2- Amine at 2.6A Resolution, PDB code: 4bo5 was solved by C.D.Cukier, R.Schnell, Y.Lindqvist, G.Schneider, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.14 / 2.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 54.150, 108.710, 146.340, 90.00, 90.00, 90.00
R / Rfree (%) 20.225 / 24.791

Other elements in 4bo5:

The structure of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with N-(2-Chlorophenyl)-4-Pyrrol-1-Yl-1,3,5-Triazin-2- Amine at 2.6A Resolution also contains other interesting chemical elements:

Nickel (Ni) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with N-(2-Chlorophenyl)-4-Pyrrol-1-Yl-1,3,5-Triazin-2- Amine at 2.6A Resolution (pdb code 4bo5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with N-(2-Chlorophenyl)-4-Pyrrol-1-Yl-1,3,5-Triazin-2- Amine at 2.6A Resolution, PDB code: 4bo5:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4bo5

Go back to Chlorine Binding Sites List in 4bo5
Chlorine binding site 1 out of 4 in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with N-(2-Chlorophenyl)-4-Pyrrol-1-Yl-1,3,5-Triazin-2- Amine at 2.6A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with N-(2-Chlorophenyl)-4-Pyrrol-1-Yl-1,3,5-Triazin-2- Amine at 2.6A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1248

b:54.9
occ:0.50
 CL B:WI41248 0.0 54.9 0.5
CAI B:WI41248 0.8 41.8 0.5
CAA B:WI41248 0.8 41.6 0.5
CAJ B:WI41248 1.8 45.6 0.5
CAJ B:WI41248 2.0 40.9 0.5
CAB B:WI41248 2.0 39.1 0.5
CAK B:WI41248 2.7 39.4 0.5
CAC B:WI41248 2.7 39.3 0.5
CAI B:WI41248 2.7 47.0 0.5
CAK B:WI41248 2.7 44.1 0.5
NAL B:WI41248 2.9 42.7 0.5
CL B:WI41248 3.4 50.9 0.5
CD1 B:LEU114 3.6 28.2 1.0
CE1 A:PHE107 3.7 30.5 1.0
CG1 A:VAL110 3.9 29.4 1.0
CD1 A:PHE107 3.9 31.8 1.0
NAL B:WI41248 3.9 36.9 0.5
CAA B:WI41248 4.0 46.2 0.5
CAC B:WI41248 4.1 43.6 0.5
CAM B:WI41248 4.2 41.4 0.5
CB A:VAL110 4.3 29.3 1.0
CZ A:PHE107 4.5 29.9 1.0
CAB B:WI41248 4.6 44.1 0.5
N A:ASN111 4.6 24.7 1.0
CB B:LEU114 4.6 27.3 1.0
O A:PHE107 4.7 33.1 1.0
CG B:LEU114 4.7 27.0 1.0
NAN B:WI41248 4.8 35.7 0.5
NAN B:WI41248 4.8 38.9 0.5
CG A:PHE107 4.8 32.8 1.0
CAM B:WI41248 4.9 36.3 0.5
CA A:ASN111 4.9 26.1 1.0
ND2 A:ASN111 4.9 35.8 1.0

Chlorine binding site 2 out of 4 in 4bo5

Go back to Chlorine Binding Sites List in 4bo5
Chlorine binding site 2 out of 4 in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with N-(2-Chlorophenyl)-4-Pyrrol-1-Yl-1,3,5-Triazin-2- Amine at 2.6A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with N-(2-Chlorophenyl)-4-Pyrrol-1-Yl-1,3,5-Triazin-2- Amine at 2.6A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1248

b:50.9
occ:0.50
 CL B:WI41248 0.0 50.9 0.5
CAA B:WI41248 0.8 46.2 0.5
CAI B:WI41248 1.1 47.0 0.5
CAB B:WI41248 1.4 44.1 0.5
CAJ B:WI41248 1.7 40.9 0.5
CAJ B:WI41248 1.7 45.6 0.5
CAC B:WI41248 1.9 43.6 0.5
CAK B:WI41248 2.0 44.1 0.5
CAK B:WI41248 2.7 39.4 0.5
CAI B:WI41248 2.7 41.8 0.5
NAL B:WI41248 2.8 36.9 0.5
NAL B:WI41248 3.3 42.7 0.5
CL B:WI41248 3.4 54.9 0.5
N B:PHE164 3.8 23.2 1.0
CA B:PHE164 3.8 23.6 1.0
CZ3 A:TRP106 3.8 32.8 1.0
CAC B:WI41248 4.0 39.3 0.5
C B:GLY163 4.0 23.4 1.0
CAA B:WI41248 4.0 41.6 0.5
NAD B:WI41248 4.1 40.1 0.5
CAM B:WI41248 4.1 36.3 0.5
CE3 A:TRP106 4.1 32.4 1.0
CAM B:WI41248 4.2 41.4 0.5
O B:GLY163 4.2 25.8 1.0
CB A:ALA156 4.3 25.6 1.0
CB B:PHE164 4.4 24.0 1.0
CG1 A:VAL110 4.4 29.4 1.0
CAB B:WI41248 4.5 39.1 0.5
O A:ALA156 4.6 26.6 1.0
CB A:VAL110 4.7 29.3 1.0
CA A:ALA156 4.7 25.9 1.0
CG2 A:VAL110 4.7 31.4 1.0
CD1 B:PHE164 4.7 23.9 1.0
CA B:GLY163 4.7 24.1 1.0
NAD B:WI41248 4.9 34.7 0.5
CB B:ALA167 4.9 21.6 1.0
C A:ALA156 4.9 27.1 1.0
NAN B:WI41248 5.0 35.7 0.5

Chlorine binding site 3 out of 4 in 4bo5

Go back to Chlorine Binding Sites List in 4bo5
Chlorine binding site 3 out of 4 in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with N-(2-Chlorophenyl)-4-Pyrrol-1-Yl-1,3,5-Triazin-2- Amine at 2.6A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with N-(2-Chlorophenyl)-4-Pyrrol-1-Yl-1,3,5-Triazin-2- Amine at 2.6A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1248

b:48.9
occ:0.50
 CL D:WI41248 0.0 48.9 0.5
CAA D:WI41248 0.7 54.2 0.5
CAI D:WI41248 1.2 55.0 0.5
CAB D:WI41248 1.4 51.5 0.5
CAJ D:WI41248 1.6 49.3 0.5
CAJ D:WI41248 1.8 56.7 0.5
CAC D:WI41248 2.0 50.1 0.5
CAK D:WI41248 2.1 52.2 0.5
CAK D:WI41248 2.6 47.5 0.5
CAI D:WI41248 2.7 51.1 0.5
NAL D:WI41248 2.7 43.5 0.5
NAL D:WI41248 3.3 49.6 0.5
CL D:WI41248 3.5 71.3 0.5
CA C:PHE164 3.7 20.5 1.0
CZ3 D:TRP106 3.8 36.9 1.0
N C:PHE164 3.9 21.3 1.0
CAC D:WI41248 3.9 49.4 0.5
CAA D:WI41248 3.9 52.6 0.5
CAM D:WI41248 4.0 42.1 0.5
CE3 D:TRP106 4.1 36.3 1.0
CB C:PHE164 4.2 20.7 1.0
CAM D:WI41248 4.2 46.7 0.5
C C:GLY163 4.2 23.0 1.0
NAD D:WI41248 4.2 44.3 0.5
O C:GLY163 4.4 23.1 1.0
CAB D:WI41248 4.4 50.2 0.5
CD2 C:PHE164 4.5 21.0 1.0
CG1 D:VAL110 4.5 39.5 1.0
CB D:ALA156 4.6 30.9 1.0
NAD D:WI41248 4.7 39.7 0.5
CG C:PHE164 4.8 20.5 1.0
NAN D:WI41248 4.8 41.2 0.5
CB D:VAL110 4.8 38.9 1.0
O D:ALA156 4.8 30.5 1.0
CD1 C:LEU114 4.9 34.1 1.0
CG2 D:VAL110 4.9 39.9 1.0
CH2 D:TRP106 5.0 38.8 1.0
CB C:ALA167 5.0 20.1 1.0

Chlorine binding site 4 out of 4 in 4bo5

Go back to Chlorine Binding Sites List in 4bo5
Chlorine binding site 4 out of 4 in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with N-(2-Chlorophenyl)-4-Pyrrol-1-Yl-1,3,5-Triazin-2- Amine at 2.6A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with N-(2-Chlorophenyl)-4-Pyrrol-1-Yl-1,3,5-Triazin-2- Amine at 2.6A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1248

b:71.3
occ:0.50
 CL D:WI41248 0.0 71.3 0.5
CAA D:WI41248 0.6 52.6 0.5
CAI D:WI41248 1.2 51.1 0.5
CAB D:WI41248 1.4 50.2 0.5
CAJ D:WI41248 1.8 56.7 0.5
CAJ D:WI41248 2.0 49.3 0.5
CAC D:WI41248 2.1 49.4 0.5
CAK D:WI41248 2.3 47.5 0.5
CAK D:WI41248 2.7 52.2 0.5
NAL D:WI41248 2.7 49.6 0.5
CAI D:WI41248 2.8 55.0 0.5
CD1 C:LEU114 3.5 34.1 1.0
CL D:WI41248 3.5 48.9 0.5
NAL D:WI41248 3.6 43.5 0.5
CG1 D:VAL110 3.8 39.5 1.0
CAM D:WI41248 4.0 46.7 0.5
CAC D:WI41248 4.0 50.1 0.5
CAA D:WI41248 4.1 54.2 0.5
CE1 D:PHE107 4.2 36.6 1.0
NAN D:WI41248 4.2 41.2 0.5
CB D:VAL110 4.4 38.9 1.0
CAM D:WI41248 4.4 42.1 0.5
N D:ASN111 4.5 35.0 1.0
CD1 D:PHE107 4.5 36.0 1.0
NAN D:WI41248 4.5 43.9 0.5
CAB D:WI41248 4.6 51.5 0.5
OD1 D:ASN111 4.6 44.5 1.0
CB C:LEU114 4.6 32.4 1.0
CG C:LEU114 4.7 32.4 1.0
CA D:ASN111 4.7 35.5 1.0
CZ D:PHE107 4.8 37.3 1.0
CD1 D:LEU114 4.9 41.6 1.0
C D:VAL110 4.9 35.5 1.0
CB D:ASN111 4.9 36.0 1.0
O D:PHE107 4.9 32.1 1.0

Reference:

C.D.Cukier, A.Hope, A.Elamin, L.Moynie, R.Schnell, S.Schach, H.Kneuper, M.Singh, J.Naismith, Y.Lindqvist, D.Gray, G.Schneider. Discovery of An Allosteric Inhibitor Binding Site in 3-Oxo-Acyl-Acp Reductase From Pseudomonas Aeruginosa Acs Chem.Biol. V. 8 2518 2013.
ISSN: ISSN 1554-8929
PubMed: 24015914
DOI: 10.1021/CB4005063
Page generated: Fri Jul 11 13:29:52 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy