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Chlorine in PDB 4bo1: Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with N-(4-Chloro-2,5-Dimethoxyphenyl)Quinoline-8- Carboxamide at 2.2A Resolution

Enzymatic activity of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with N-(4-Chloro-2,5-Dimethoxyphenyl)Quinoline-8- Carboxamide at 2.2A Resolution

All present enzymatic activity of Crystal Structure of 3-Oxoacyl-(Acyl-Carrier-Protein) Reductase (Fabg) From Pseudomonas Aeruginosa in Complex with N-(4-Chloro-2,5-Dimethoxyphenyl)Quinoline-8- Carboxamide at 2.2A 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-(4-Chloro-2,5-Dimethoxyphenyl)Quinoline-8- Carboxamide at 2.2A Resolution, PDB code: 4bo1 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) 37.16 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 54.110, 109.020, 145.490, 90.00, 90.00, 90.00
R / Rfree (%) 19.693 / 23.667

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-(4-Chloro-2,5-Dimethoxyphenyl)Quinoline-8- Carboxamide at 2.2A Resolution (pdb code 4bo1). 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 N-(4-Chloro-2,5-Dimethoxyphenyl)Quinoline-8- Carboxamide at 2.2A Resolution, PDB code: 4bo1:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 4bo1

Go back to Chlorine Binding Sites List in 4bo1
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 N-(4-Chloro-2,5-Dimethoxyphenyl)Quinoline-8- Carboxamide at 2.2A 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-(4-Chloro-2,5-Dimethoxyphenyl)Quinoline-8- Carboxamide at 2.2A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1248

b:39.7
occ:0.50
 CL B:NKH1248 0.0 39.7 0.5
CAD B:NKH1248 1.7 34.7 0.5
CAT B:NKH1248 1.8 36.4 0.5
CAB B:NKH1248 1.9 35.2 0.5
CAC B:NKH1248 2.0 35.9 0.5
CAU B:NKH1248 2.7 36.5 0.5
CAS B:NKH1248 2.8 32.2 0.5
OAV B:NKH1248 3.0 29.5 0.5
CAE B:NKH1248 3.0 36.1 0.5
CAA B:NKH1248 3.3 33.5 0.5
CZ3 A:TRP106 3.4 44.1 1.0
CAH B:NKH1248 3.4 33.2 0.5
CE3 A:TRP106 3.6 43.5 1.0
CD1 A:PHE107 3.7 26.8 1.0
CAP B:NKH1248 4.0 33.9 0.5
CA A:PHE107 4.0 38.2 1.0
CAN B:NKH1248 4.1 31.6 0.5
CB A:VAL110 4.1 45.9 1.0
CAJ B:NKH1248 4.1 36.0 0.5
CG2 A:VAL110 4.2 43.5 1.0
NAI B:NKH1248 4.2 34.2 0.5
CAF B:NKH1248 4.2 34.2 0.5
CD1 B:PHE164 4.3 24.6 1.0
CAX B:NKH1248 4.3 29.7 0.5
O A:TRP106 4.3 57.5 1.0
CG1 A:VAL110 4.3 43.0 1.0
CAG B:NKH1248 4.3 33.7 0.5
CE1 A:PHE107 4.4 26.7 1.0
CG A:PHE107 4.5 29.4 1.0
CH2 A:TRP106 4.5 45.1 1.0
O A:PHE107 4.6 35.9 1.0
CB A:PHE107 4.6 33.9 1.0
CB A:ALA156 4.6 28.9 1.0
CAO B:NKH1248 4.6 31.9 0.5
N A:PHE107 4.7 41.3 1.0
C A:TRP106 4.8 50.0 1.0
C A:PHE107 4.8 40.8 1.0
CB B:ALA167 4.9 26.1 1.0
CA B:PHE164 4.9 24.6 1.0
CD2 A:TRP106 4.9 48.4 1.0
CE1 B:PHE164 5.0 25.4 1.0

Chlorine binding site 2 out of 3 in 4bo1

Go back to Chlorine Binding Sites List in 4bo1
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 N-(4-Chloro-2,5-Dimethoxyphenyl)Quinoline-8- Carboxamide at 2.2A 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-(4-Chloro-2,5-Dimethoxyphenyl)Quinoline-8- Carboxamide at 2.2A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1248

b:35.8
occ:0.50
 CL B:NKH1248 0.0 35.8 0.5
CAT B:NKH1248 1.7 33.8 0.5
CAB B:NKH1248 1.8 26.3 0.5
CAD B:NKH1248 1.8 24.6 0.5
CAC B:NKH1248 2.0 25.7 0.5
CAS B:NKH1248 2.7 31.5 0.5
CAU B:NKH1248 2.7 33.1 0.5
OAV B:NKH1248 2.8 32.7 0.5
CAA B:NKH1248 3.1 28.0 0.5
CAE B:NKH1248 3.1 24.2 0.5
CZ3 B:TRP106 3.2 50.6 1.0
CAH B:NKH1248 3.4 25.9 0.5
CE3 B:TRP106 3.5 53.3 1.0
CD1 B:PHE107 3.8 29.7 1.0
CAP B:NKH1248 4.0 35.6 0.5
CAN B:NKH1248 4.0 30.3 0.5
CD2 A:PHE164 4.0 26.6 1.0
CAJ B:NKH1248 4.1 25.9 0.5
CAF B:NKH1248 4.1 27.2 0.5
NAI B:NKH1248 4.2 26.8 0.5
CAX B:NKH1248 4.2 31.2 0.5
CA B:PHE107 4.2 35.7 1.0
CAG B:NKH1248 4.2 25.9 0.5
CB B:VAL110 4.3 35.1 1.0
CH2 B:TRP106 4.3 52.9 1.0
CE1 B:PHE107 4.4 32.1 1.0
CAO B:NKH1248 4.5 33.4 0.5
O B:TRP106 4.5 51.1 1.0
CG1 B:VAL110 4.5 35.1 1.0
CG2 B:VAL110 4.5 35.0 1.0
CA A:PHE164 4.6 26.3 1.0
CG B:PHE107 4.6 29.5 1.0
CB A:ALA167 4.7 25.9 1.0
CB B:PHE107 4.7 31.6 1.0
CE2 A:PHE164 4.7 26.9 1.0
CB A:PHE164 4.8 26.0 1.0
O B:PHE107 4.8 35.5 1.0
CG A:PHE164 4.8 26.9 1.0
CD2 B:TRP106 4.8 52.0 1.0
CB B:ALA156 4.9 32.2 1.0
N B:PHE107 4.9 38.4 1.0
C B:TRP106 4.9 45.2 1.0

Chlorine binding site 3 out of 3 in 4bo1

Go back to Chlorine Binding Sites List in 4bo1
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 N-(4-Chloro-2,5-Dimethoxyphenyl)Quinoline-8- Carboxamide at 2.2A 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-(4-Chloro-2,5-Dimethoxyphenyl)Quinoline-8- Carboxamide at 2.2A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1248

b:48.8
occ:1.00
 CL D:NKH1248 0.0 48.8 1.0
CAT D:NKH1248 1.7 38.7 1.0
CAS D:NKH1248 2.6 38.0 1.0
OAV D:NKH1248 2.7 37.3 1.0
CAU D:NKH1248 2.7 36.0 1.0
CZ3 C:TRP106 3.3 45.0 1.0
CE3 C:TRP106 3.6 49.8 1.0
CAP D:NKH1248 3.9 34.0 1.0
CD1 C:PHE107 3.9 29.6 1.0
CAN D:NKH1248 4.0 30.7 1.0
CD1 D:PHE164 4.0 22.4 1.0
CAX D:NKH1248 4.1 37.2 1.0
CA C:PHE107 4.3 33.3 1.0
CB C:VAL110 4.4 34.1 1.0
CAO D:NKH1248 4.4 36.7 1.0
CH2 C:TRP106 4.4 45.5 1.0
CG2 C:VAL110 4.5 36.8 1.0
O C:TRP106 4.5 42.6 1.0
CA D:PHE164 4.5 24.8 1.0
CG1 C:VAL110 4.5 35.6 1.0
CB D:ALA167 4.6 26.4 1.0
CE1 C:PHE107 4.6 30.9 1.0
CB C:ALA156 4.6 41.1 1.0
CG C:PHE107 4.8 31.9 1.0
CE1 D:PHE164 4.8 24.6 1.0
CB C:PHE107 4.8 31.8 1.0
CB D:PHE164 4.8 23.6 1.0
O C:PHE107 4.9 30.7 1.0
CG D:PHE164 4.9 22.2 1.0
CD2 C:TRP106 4.9 44.4 1.0
N C:PHE107 4.9 35.4 1.0
C C:TRP106 5.0 39.7 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 10:21:31 2024

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