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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: Sun Jul 21 10:21:40 2024

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