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Chlorine in PDB 4bnv: Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 1-(2-Chlorophenyl)-3-(1-Methylbenzimidazol-2-Yl)Urea at 2.5A Resolution

Enzymatic activity of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 1-(2-Chlorophenyl)-3-(1-Methylbenzimidazol-2-Yl)Urea at 2.5A Resolution

All present enzymatic activity of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 1-(2-Chlorophenyl)-3-(1-Methylbenzimidazol-2-Yl)Urea at 2.5A 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 1-(2-Chlorophenyl)-3-(1-Methylbenzimidazol-2-Yl)Urea at 2.5A Resolution, PDB code: 4bnv 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) 36.94 / 2.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 53.860, 108.070, 146.610, 90.00, 90.00, 90.00
R / Rfree (%) 20.421 / 25.697

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 1-(2-Chlorophenyl)-3-(1-Methylbenzimidazol-2-Yl)Urea at 2.5A Resolution (pdb code 4bnv). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 1-(2-Chlorophenyl)-3-(1-Methylbenzimidazol-2-Yl)Urea at 2.5A Resolution, PDB code: 4bnv:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 4bnv

Go back to Chlorine Binding Sites List in 4bnv
Chlorine binding site 1 out of 3 in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 1-(2-Chlorophenyl)-3-(1-Methylbenzimidazol-2-Yl)Urea at 2.5A 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 1-(2-Chlorophenyl)-3-(1-Methylbenzimidazol-2-Yl)Urea at 2.5A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1247

b:81.9
occ:0.50
 CL B:Q7U1247 0.0 81.9 0.5
CAS B:Q7U1247 1.1 30.0 0.5
CAK B:Q7U1247 1.7 67.3 0.5
CAT B:Q7U1247 2.0 30.5 0.5
CAR B:Q7U1247 2.1 31.7 0.5
CAJ B:Q7U1247 2.6 66.8 0.5
CAL B:Q7U1247 2.7 66.4 0.5
NAQ B:Q7U1247 2.8 35.4 0.5
NAM B:Q7U1247 2.9 68.7 0.5
CA B:GLY160 3.1 48.7 1.0
N B:GLY160 3.1 48.2 1.0
CAG B:Q7U1247 3.2 30.9 0.5
CAI B:Q7U1247 3.2 29.9 0.5
CAH B:Q7U1247 3.6 31.4 0.5
NAQ B:Q7U1247 3.7 47.4 0.5
C B:ALA159 3.8 53.4 1.0
O B:ALA156 3.9 48.4 1.0
CAB B:Q7U1247 3.9 63.9 0.5
CAD B:Q7U1247 4.0 65.9 0.5
CAP B:Q7U1247 4.0 33.8 0.5
NAF B:Q7U1247 4.2 31.6 0.5
CAN B:Q7U1247 4.2 65.4 0.5
CL B:Q7U1247 4.2 52.8 0.5
CB B:ALA159 4.2 56.1 1.0
O B:ALA159 4.3 61.6 1.0
CA A:GLY160 4.3 44.7 1.0
O A:GLY160 4.4 41.9 1.0
CAC B:Q7U1247 4.4 62.0 0.5
CG1 B:VAL110 4.5 49.0 1.0
CAR B:Q7U1247 4.5 48.2 0.5
C B:GLY160 4.5 48.4 1.0
CA A:GLY163 4.5 42.0 1.0
CA B:ALA159 4.6 55.3 1.0
N A:PHE164 4.6 41.0 1.0
NAM B:Q7U1247 4.6 34.2 0.5
CAS B:Q7U1247 4.6 50.1 0.5
CAP B:Q7U1247 4.7 53.3 0.5
C A:GLY163 4.7 39.7 1.0
O A:ALA159 4.8 49.2 1.0
C A:GLY160 4.8 43.5 1.0
OAE B:Q7U1247 4.9 71.1 0.5
C B:ALA156 4.9 52.3 1.0
NAO B:Q7U1247 5.0 60.2 0.5

Chlorine binding site 2 out of 3 in 4bnv

Go back to Chlorine Binding Sites List in 4bnv
Chlorine binding site 2 out of 3 in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 1-(2-Chlorophenyl)-3-(1-Methylbenzimidazol-2-Yl)Urea at 2.5A 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 1-(2-Chlorophenyl)-3-(1-Methylbenzimidazol-2-Yl)Urea at 2.5A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1247

b:52.8
occ:0.50
 CL B:Q7U1247 0.0 52.8 0.5
CAS B:Q7U1247 1.2 50.1 0.5
CAK B:Q7U1247 1.6 38.2 0.5
CAR B:Q7U1247 1.8 48.2 0.5
CAT B:Q7U1247 2.2 49.4 0.5
NAQ B:Q7U1247 2.5 47.4 0.5
CAL B:Q7U1247 2.5 34.9 0.5
CAJ B:Q7U1247 2.6 37.8 0.5
NAM B:Q7U1247 2.7 34.2 0.5
CAG B:Q7U1247 2.8 48.6 0.5
CA A:GLY160 2.9 44.7 1.0
N A:GLY160 3.1 44.3 1.0
CAI B:Q7U1247 3.1 51.1 0.5
CAH B:Q7U1247 3.4 47.4 0.5
NAQ B:Q7U1247 3.5 35.4 0.5
CAP B:Q7U1247 3.6 53.3 0.5
NAF B:Q7U1247 3.7 53.4 0.5
O A:ALA156 3.8 46.9 1.0
CAD B:Q7U1247 3.8 34.9 0.5
C A:ALA159 3.9 46.0 1.0
CAN B:Q7U1247 3.9 35.1 0.5
CAB B:Q7U1247 3.9 37.0 0.5
CG1 A:VAL110 4.1 62.0 1.0
CL B:Q7U1247 4.2 81.9 0.5
NAM B:Q7U1247 4.3 68.7 0.5
CAC B:Q7U1247 4.4 33.8 0.5
C A:GLY160 4.4 43.5 1.0
CAR B:Q7U1247 4.4 31.7 0.5
CB A:ALA159 4.4 45.4 1.0
O A:ALA159 4.5 49.2 1.0
CAP B:Q7U1247 4.5 33.8 0.5
CA B:GLY160 4.6 48.7 1.0
CAS B:Q7U1247 4.6 30.0 0.5
OAE B:Q7U1247 4.6 37.5 0.5
NAO B:Q7U1247 4.7 34.5 0.5
O B:GLY160 4.7 52.2 1.0
NAO B:Q7U1247 4.7 60.2 0.5
CA A:ALA159 4.7 44.2 1.0
CD1 A:LEU114 4.8 57.9 1.0
CA B:GLY163 4.8 44.9 1.0
C A:ALA156 4.8 50.9 1.0
N B:PHE164 4.9 38.8 1.0
O A:GLY160 5.0 41.9 1.0

Chlorine binding site 3 out of 3 in 4bnv

Go back to Chlorine Binding Sites List in 4bnv
Chlorine binding site 3 out of 3 in the Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with 1-(2-Chlorophenyl)-3-(1-Methylbenzimidazol-2-Yl)Urea at 2.5A 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 1-(2-Chlorophenyl)-3-(1-Methylbenzimidazol-2-Yl)Urea at 2.5A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1247

b:0.6
occ:1.00
 CL D:Q7U1247 0.0 0.6 1.0
CAK D:Q7U1247 1.7 59.0 1.0
CAL D:Q7U1247 2.6 54.2 1.0
CAJ D:Q7U1247 2.7 56.5 1.0
NAM D:Q7U1247 2.7 52.3 1.0
CA C:GLY160 3.3 49.1 1.0
NAQ D:Q7U1247 3.4 45.1 1.0
N C:GLY160 3.5 43.2 1.0
CA D:GLY160 3.7 40.4 1.0
O D:GLY160 3.8 45.1 1.0
CAD D:Q7U1247 3.9 54.3 1.0
CAB D:Q7U1247 3.9 55.5 1.0
CAN D:Q7U1247 4.1 53.4 1.0
C C:ALA159 4.2 49.5 1.0
C D:GLY160 4.2 40.2 1.0
CAR D:Q7U1247 4.2 43.0 1.0
O D:ALA159 4.3 47.2 1.0
CA D:GLY163 4.3 35.5 1.0
N D:PHE164 4.3 37.5 1.0
CAS D:Q7U1247 4.3 45.2 1.0
CAC D:Q7U1247 4.4 54.4 1.0
O C:ALA156 4.4 59.5 1.0
CAP D:Q7U1247 4.5 42.8 1.0
C D:GLY163 4.5 35.2 1.0
N D:GLY160 4.6 34.9 1.0
O C:ALA159 4.6 50.6 1.0
CB C:ALA159 4.7 51.2 1.0
NAO D:Q7U1247 4.7 51.1 1.0
CG1 C:VAL110 4.8 44.1 1.0
C C:GLY160 4.8 48.4 1.0
C D:ALA159 4.8 37.1 1.0
CD1 D:LEU114 4.8 47.7 1.0
N D:GLY163 4.8 38.0 1.0
OAE D:Q7U1247 5.0 52.6 1.0

Reference:

3-Oxo-Acyl-Acp Reductase From Pseudomonas Aeruginosac.D.Cukier, A.Hope, A.Elamin, L.Moynie, R.Schnell, S.Schach. Discovery of An Allosteric Inhibitor Binding Site in Resolution Acs Chem.Biol. V. 8 2518 2013.
ISSN: ISSN 1554-8929
PubMed: 24015914
DOI: 10.1021/CB4005063
Page generated: Sun Jul 21 10:21:05 2024

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