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Chlorine in PDB 4cl6: Crystal Structure of 3-Hydroxydecanoyl-Acyl Carrier Protein Dehydratase (Faba) From Pseudomonas Aeruginosa in Complex with N-(4-Chlorobenzyl)-3-(2-Furyl)-1H-1,2,4-Triazol-5- Amine

Enzymatic activity of Crystal Structure of 3-Hydroxydecanoyl-Acyl Carrier Protein Dehydratase (Faba) From Pseudomonas Aeruginosa in Complex with N-(4-Chlorobenzyl)-3-(2-Furyl)-1H-1,2,4-Triazol-5- Amine

All present enzymatic activity of Crystal Structure of 3-Hydroxydecanoyl-Acyl Carrier Protein Dehydratase (Faba) From Pseudomonas Aeruginosa in Complex with N-(4-Chlorobenzyl)-3-(2-Furyl)-1H-1,2,4-Triazol-5- Amine:
4.2.1.59; 4.2.1.60; 5.3.3.14;

Protein crystallography data

The structure of Crystal Structure of 3-Hydroxydecanoyl-Acyl Carrier Protein Dehydratase (Faba) From Pseudomonas Aeruginosa in Complex with N-(4-Chlorobenzyl)-3-(2-Furyl)-1H-1,2,4-Triazol-5- Amine, PDB code: 4cl6 was solved by L.Moynie, S.A.Mcmahon, F.G.Duthie, J.H.Naismith, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.51 / 2.41
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 115.610, 142.870, 77.850, 90.00, 116.47, 90.00
R / Rfree (%) 18.201 / 21.169

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of 3-Hydroxydecanoyl-Acyl Carrier Protein Dehydratase (Faba) From Pseudomonas Aeruginosa in Complex with N-(4-Chlorobenzyl)-3-(2-Furyl)-1H-1,2,4-Triazol-5- Amine (pdb code 4cl6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of 3-Hydroxydecanoyl-Acyl Carrier Protein Dehydratase (Faba) From Pseudomonas Aeruginosa in Complex with N-(4-Chlorobenzyl)-3-(2-Furyl)-1H-1,2,4-Triazol-5- Amine, PDB code: 4cl6:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 4cl6

Go back to Chlorine Binding Sites List in 4cl6
Chlorine binding site 1 out of 5 in the Crystal Structure of 3-Hydroxydecanoyl-Acyl Carrier Protein Dehydratase (Faba) From Pseudomonas Aeruginosa in Complex with N-(4-Chlorobenzyl)-3-(2-Furyl)-1H-1,2,4-Triazol-5- Amine


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-Hydroxydecanoyl-Acyl Carrier Protein Dehydratase (Faba) From Pseudomonas Aeruginosa in Complex with N-(4-Chlorobenzyl)-3-(2-Furyl)-1H-1,2,4-Triazol-5- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:44.8
occ:1.00
 CL A:7SB501 0.0 44.8 1.0
CAO A:7SB501 1.9 36.9 1.0
CAE A:7SB501 2.8 33.1 1.0
CAF A:7SB501 2.9 34.8 1.0
N B:LEU28 3.4 33.2 1.0
C B:GLN27 3.4 33.2 1.0
O B:GLN27 3.5 32.1 1.0
N B:PHE92 3.7 29.6 1.0
CD2 B:LEU28 3.7 33.0 1.0
CA B:LEU28 3.8 31.8 1.0
CB B:ALA26 3.8 37.0 1.0
CA B:PHE92 3.8 29.7 1.0
CG B:LEU28 3.9 32.5 1.0
N B:GLN27 4.0 36.6 1.0
C B:GLY91 4.0 28.6 1.0
CAG A:7SB501 4.1 29.9 1.0
CAH A:7SB501 4.2 37.3 1.0
CA B:GLN27 4.2 37.4 1.0
C B:ALA26 4.3 36.5 1.0
O B:GLN88 4.3 27.4 1.0
CB B:PHE92 4.3 29.3 1.0
O B:GLY91 4.4 27.6 1.0
CB B:LEU28 4.4 33.7 1.0
CA B:ALA26 4.6 39.3 1.0
CA B:GLY91 4.6 27.8 1.0
CAP A:7SB501 4.7 32.9 1.0
SG B:CYS15 4.8 42.1 1.0
CD2 B:PHE92 4.8 31.6 1.0
O B:ALA26 4.8 37.5 1.0

Chlorine binding site 2 out of 5 in 4cl6

Go back to Chlorine Binding Sites List in 4cl6
Chlorine binding site 2 out of 5 in the Crystal Structure of 3-Hydroxydecanoyl-Acyl Carrier Protein Dehydratase (Faba) From Pseudomonas Aeruginosa in Complex with N-(4-Chlorobenzyl)-3-(2-Furyl)-1H-1,2,4-Triazol-5- Amine


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-Hydroxydecanoyl-Acyl Carrier Protein Dehydratase (Faba) From Pseudomonas Aeruginosa in Complex with N-(4-Chlorobenzyl)-3-(2-Furyl)-1H-1,2,4-Triazol-5- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl501

b:48.8
occ:1.00
 CL B:7SB501 0.0 48.8 1.0
CAO B:7SB501 1.8 38.6 1.0
CAE B:7SB501 2.8 35.9 1.0
CAF B:7SB501 2.8 33.1 1.0
C A:GLN27 3.5 35.5 1.0
N A:LEU28 3.5 36.0 1.0
N A:PHE92 3.5 29.7 1.0
O A:GLN27 3.5 37.1 1.0
CA A:PHE92 3.7 29.9 1.0
CD2 A:LEU28 3.7 32.1 1.0
CB A:ALA26 3.8 36.1 1.0
C A:GLY91 3.9 27.1 1.0
CG A:LEU28 3.9 36.7 1.0
N A:GLN27 3.9 36.8 1.0
CA A:LEU28 3.9 35.4 1.0
CAG B:7SB501 4.1 33.5 1.0
CAH B:7SB501 4.1 40.2 1.0
CB A:PHE92 4.2 30.2 1.0
CA A:GLN27 4.2 37.8 1.0
O A:GLN88 4.2 32.4 1.0
C A:ALA26 4.2 38.2 1.0
O A:GLY91 4.3 31.6 1.0
CA A:GLY91 4.5 27.1 1.0
CB A:LEU28 4.5 36.8 1.0
CA A:ALA26 4.6 36.4 1.0
CAP B:7SB501 4.6 29.9 1.0
CD2 A:PHE92 4.8 30.9 1.0
SG A:CYS15 4.8 36.6 1.0
O A:ALA26 4.8 36.5 1.0
CG A:PHE92 5.0 30.9 1.0

Chlorine binding site 3 out of 5 in 4cl6

Go back to Chlorine Binding Sites List in 4cl6
Chlorine binding site 3 out of 5 in the Crystal Structure of 3-Hydroxydecanoyl-Acyl Carrier Protein Dehydratase (Faba) From Pseudomonas Aeruginosa in Complex with N-(4-Chlorobenzyl)-3-(2-Furyl)-1H-1,2,4-Triazol-5- Amine


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-Hydroxydecanoyl-Acyl Carrier Protein Dehydratase (Faba) From Pseudomonas Aeruginosa in Complex with N-(4-Chlorobenzyl)-3-(2-Furyl)-1H-1,2,4-Triazol-5- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl501

b:55.2
occ:1.00
 CL C:7SB501 0.0 55.2 1.0
CAO C:7SB501 1.8 50.9 1.0
CAF C:7SB501 2.7 40.0 1.0
CAE C:7SB501 2.7 41.2 1.0
N D:PHE92 3.5 30.6 1.0
O D:GLN27 3.6 42.3 1.0
C D:GLN27 3.6 40.3 1.0
N D:LEU28 3.7 36.7 1.0
CD2 D:LEU28 3.7 33.7 1.0
CA D:PHE92 3.8 31.6 1.0
C D:GLY91 3.8 32.4 1.0
CB D:ALA26 3.9 43.6 1.0
CA D:LEU28 4.0 36.5 1.0
CG D:LEU28 4.0 33.5 1.0
CAH C:7SB501 4.0 39.8 1.0
CAG C:7SB501 4.0 42.8 1.0
N D:GLN27 4.1 41.2 1.0
O D:GLN88 4.2 30.0 1.0
O D:GLY91 4.3 32.2 1.0
CB D:PHE92 4.3 32.7 1.0
CA D:GLY91 4.3 31.3 1.0
CA D:GLN27 4.4 40.7 1.0
C D:ALA26 4.4 44.9 1.0
CAP C:7SB501 4.5 45.7 1.0
CB D:LEU28 4.6 35.1 1.0
CA D:ALA26 4.7 43.1 1.0
O D:HOH2009 4.8 30.0 1.0
CD2 D:PHE92 5.0 33.9 1.0
O D:ALA26 5.0 43.3 1.0

Chlorine binding site 4 out of 5 in 4cl6

Go back to Chlorine Binding Sites List in 4cl6
Chlorine binding site 4 out of 5 in the Crystal Structure of 3-Hydroxydecanoyl-Acyl Carrier Protein Dehydratase (Faba) From Pseudomonas Aeruginosa in Complex with N-(4-Chlorobenzyl)-3-(2-Furyl)-1H-1,2,4-Triazol-5- Amine


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-Hydroxydecanoyl-Acyl Carrier Protein Dehydratase (Faba) From Pseudomonas Aeruginosa in Complex with N-(4-Chlorobenzyl)-3-(2-Furyl)-1H-1,2,4-Triazol-5- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl501

b:51.3
occ:1.00
 CL D:7SB501 0.0 51.3 1.0
CAO D:7SB501 1.8 39.4 1.0
CAE D:7SB501 2.8 37.4 1.0
CAF D:7SB501 2.8 38.0 1.0
C C:GLN27 3.4 33.5 1.0
O C:GLN27 3.4 31.4 1.0
N C:LEU28 3.4 32.8 1.0
N C:PHE92 3.6 35.0 1.0
CD2 C:LEU28 3.7 33.1 1.0
CA C:PHE92 3.8 35.9 1.0
CA C:LEU28 3.8 31.2 1.0
C C:GLY91 3.9 40.9 1.0
CB C:ALA26 3.9 42.3 1.0
CG C:LEU28 3.9 35.5 1.0
N C:GLN27 3.9 38.1 1.0
CAG D:7SB501 4.1 32.8 1.0
CAH D:7SB501 4.1 43.3 1.0
CA C:GLN27 4.2 36.7 1.0
O C:GLN88 4.2 30.2 1.0
C C:ALA26 4.3 40.9 1.0
CB C:PHE92 4.3 33.7 1.0
O C:GLY91 4.4 44.3 1.0
CA C:GLY91 4.4 40.3 1.0
CB C:LEU28 4.5 33.6 1.0
CAP D:7SB501 4.6 39.0 1.0
CA C:ALA26 4.6 41.2 1.0
SG C:CYS15 4.8 32.5 1.0
O C:ALA26 4.9 47.4 1.0
CD2 C:PHE92 4.9 33.5 1.0

Chlorine binding site 5 out of 5 in 4cl6

Go back to Chlorine Binding Sites List in 4cl6
Chlorine binding site 5 out of 5 in the Crystal Structure of 3-Hydroxydecanoyl-Acyl Carrier Protein Dehydratase (Faba) From Pseudomonas Aeruginosa in Complex with N-(4-Chlorobenzyl)-3-(2-Furyl)-1H-1,2,4-Triazol-5- Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of 3-Hydroxydecanoyl-Acyl Carrier Protein Dehydratase (Faba) From Pseudomonas Aeruginosa in Complex with N-(4-Chlorobenzyl)-3-(2-Furyl)-1H-1,2,4-Triazol-5- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl501

b:56.6
occ:1.00
 CL E:7SB501 0.0 56.6 1.0
CAO E:7SB501 1.7 44.5 1.0
CAE E:7SB501 2.7 49.5 1.0
CAF E:7SB501 2.7 53.1 1.0
CAG E:7SB501 4.0 46.3 1.0
CAH E:7SB501 4.0 51.5 1.0
CAP E:7SB501 4.5 44.2 1.0

Reference:

L.Moynie, A.G.Hope, C.D.Cukier, G.Schneider, D.Gray, J.H.Naismith. A High Throughput Fluorescent Assay For Drug Discovery Against Fatty Acid Enzymes of Bacteria To Be Published.
Page generated: Sun Jul 21 11:19:51 2024

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