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Chlorine in PDB 3nrc: Crystal Structure of the Francisella Tularensis Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan

Enzymatic activity of Crystal Structure of the Francisella Tularensis Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan

All present enzymatic activity of Crystal Structure of the Francisella Tularensis Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan:
1.3.1.9;

Protein crystallography data

The structure of Crystal Structure of the Francisella Tularensis Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan, PDB code: 3nrc was solved by S.Mehboob, B.D.Santarsiero, K.Truong, M.E.Johnson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.81 / 2.10
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 123.080, 85.120, 51.760, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 24.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Francisella Tularensis Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan (pdb code 3nrc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of the Francisella Tularensis Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan, PDB code: 3nrc:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 3nrc

Go back to Chlorine Binding Sites List in 3nrc
Chlorine binding site 1 out of 6 in the Crystal Structure of the Francisella Tularensis Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan


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 the Francisella Tularensis Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl262

b:29.5
occ:1.00
 CL14 A:TCL262 0.0 29.5 1.0
C2 A:TCL262 1.7 34.9 1.0
C3 A:TCL262 2.7 33.5 1.0
C1 A:TCL262 2.7 31.5 1.0
O7N A:NAD261 3.4 30.6 1.0
CZ A:TYR146 3.6 31.2 1.0
CE1 A:TYR146 3.7 30.1 1.0
CE1 A:PHE203 3.7 41.5 1.0
OH A:TYR146 3.8 36.8 1.0
CD1 A:PHE203 3.9 41.6 1.0
CE2 A:TYR146 4.0 30.3 1.0
C4 A:TCL262 4.0 31.2 1.0
C6 A:TCL262 4.0 29.4 1.0
CA A:PRO191 4.1 35.0 1.0
CB A:PRO191 4.1 35.4 1.0
C7N A:NAD261 4.1 32.9 1.0
CD1 A:TYR146 4.2 28.4 1.0
C4N A:NAD261 4.2 27.1 1.0
SD A:MET206 4.2 60.3 1.0
CD2 A:TYR146 4.4 30.2 1.0
C3N A:NAD261 4.5 29.0 1.0
C5 A:TCL262 4.5 32.6 1.0
CG A:TYR146 4.6 26.4 1.0
N A:PRO191 4.8 33.3 1.0
CE1 A:TYR156 4.9 31.7 1.0
CZ A:PHE203 5.0 39.2 1.0

Chlorine binding site 2 out of 6 in 3nrc

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Chlorine binding site 2 out of 6 in the Crystal Structure of the Francisella Tularensis Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan


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 the Francisella Tularensis Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl262

b:39.0
occ:1.00
 CL15 A:TCL262 0.0 39.0 1.0
C11 A:TCL262 1.7 34.3 1.0
C12 A:TCL262 2.7 35.0 1.0
C10 A:TCL262 2.7 33.7 1.0
O A:ALA94 3.3 29.9 1.0
N A:ALA94 3.5 29.3 1.0
CD1 A:LEU99 3.6 38.4 1.0
C13 A:TCL262 4.0 36.0 1.0
C9 A:TCL262 4.0 37.6 1.0
CA A:PHE93 4.1 29.4 1.0
CE A:MET159 4.2 31.4 1.0
C A:ALA94 4.2 33.3 1.0
C A:PHE93 4.3 29.3 1.0
CA A:ALA94 4.4 31.2 1.0
CD1 A:PHE93 4.4 30.9 1.0
C8 A:TCL262 4.5 31.4 1.0
CB A:ALA94 4.7 28.0 1.0
CG A:LEU99 4.9 40.8 1.0
CG A:PHE93 4.9 32.2 1.0
CE1 A:PHE93 4.9 31.1 1.0
O A:ALA92 5.0 29.8 1.0
N A:PHE93 5.0 28.0 1.0
CB A:PHE93 5.0 30.3 1.0

Chlorine binding site 3 out of 6 in 3nrc

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Chlorine binding site 3 out of 6 in the Crystal Structure of the Francisella Tularensis Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan


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 the Francisella Tularensis Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl262

b:45.6
occ:1.00
 CL16 A:TCL262 0.0 45.6 1.0
C9 A:TCL262 1.7 37.6 1.0
C10 A:TCL262 2.7 33.7 1.0
C8 A:TCL262 2.8 31.4 1.0
O7 A:TCL262 3.0 33.4 1.0
O A:ALA92 3.5 29.8 1.0
CB A:ALA196 3.5 36.7 1.0
C5B A:NAD261 3.6 32.2 1.0
C3D A:NAD261 3.6 26.5 1.0
O5D A:NAD261 3.6 28.2 1.0
C2D A:NAD261 3.7 28.6 1.0
CB A:ALA92 3.8 27.9 1.0
O2D A:NAD261 3.8 27.7 1.0
N A:ALA92 3.9 30.5 1.0
C11 A:TCL262 4.0 34.3 1.0
C A:ALA92 4.1 30.9 1.0
C13 A:TCL262 4.1 36.0 1.0
CA A:ALA92 4.1 30.1 1.0
O3 A:NAD261 4.2 33.1 1.0
C5 A:TCL262 4.4 32.6 1.0
O4B A:NAD261 4.4 35.2 1.0
C5D A:NAD261 4.5 30.3 1.0
PN A:NAD261 4.5 28.5 1.0
O3D A:NAD261 4.5 27.2 1.0
C4D A:NAD261 4.6 31.3 1.0
O5B A:NAD261 4.6 33.3 1.0
C12 A:TCL262 4.6 35.0 1.0
C4B A:NAD261 4.6 30.6 1.0
O1N A:NAD261 4.7 34.5 1.0
O1A A:NAD261 4.8 35.0 1.0
PA A:NAD261 4.9 30.6 1.0
C A:ILE91 4.9 28.9 1.0
CA A:ALA196 5.0 40.3 1.0

Chlorine binding site 4 out of 6 in 3nrc

Go back to Chlorine Binding Sites List in 3nrc
Chlorine binding site 4 out of 6 in the Crystal Structure of the Francisella Tularensis Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan


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 the Francisella Tularensis Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl262

b:30.9
occ:1.00
 CL14 B:TCL262 0.0 30.9 1.0
C2 B:TCL262 1.7 27.9 1.0
C1 B:TCL262 2.7 26.6 1.0
C3 B:TCL262 2.7 29.5 1.0
O7N B:NAD261 3.4 31.8 1.0
CZ B:TYR146 3.5 30.9 1.0
CE1 B:TYR146 3.7 28.9 1.0
OH B:TYR146 3.8 36.9 1.0
CE1 B:PHE203 3.9 35.9 1.0
CE2 B:TYR146 3.9 29.4 1.0
CD1 B:PHE203 4.0 41.6 1.0
C6 B:TCL262 4.0 29.1 1.0
C4 B:TCL262 4.0 32.3 1.0
C7N B:NAD261 4.1 32.1 1.0
CA B:PRO191 4.1 33.6 1.0
CD1 B:TYR146 4.1 28.5 1.0
C4N B:NAD261 4.2 30.3 1.0
CB B:PRO191 4.3 34.9 1.0
CD2 B:TYR146 4.3 28.1 1.0
C3N B:NAD261 4.4 28.6 1.0
CG B:TYR146 4.5 27.2 1.0
SD B:MET206 4.5 60.2 1.0
C5 B:TCL262 4.5 30.9 1.0
CE B:MET206 4.8 53.0 1.0
N B:PRO191 4.8 38.1 1.0
CG B:PRO191 4.8 38.1 1.0
CE1 B:TYR156 5.0 21.8 1.0

Chlorine binding site 5 out of 6 in 3nrc

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Chlorine binding site 5 out of 6 in the Crystal Structure of the Francisella Tularensis Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan


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 the Francisella Tularensis Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl262

b:36.4
occ:1.00
 CL15 B:TCL262 0.0 36.4 1.0
C11 B:TCL262 1.7 32.1 1.0
C10 B:TCL262 2.7 30.7 1.0
C12 B:TCL262 2.7 33.8 1.0
N B:ALA94 3.3 30.1 1.0
O B:ALA94 3.4 36.5 1.0
CD1 B:LEU99 3.7 33.4 1.0
CA B:PHE93 3.9 30.8 1.0
CD1 B:PHE93 4.0 37.1 1.0
C9 B:TCL262 4.0 34.7 1.0
C13 B:TCL262 4.0 30.2 1.0
C B:PHE93 4.1 30.9 1.0
C B:ALA94 4.2 34.2 1.0
CA B:ALA94 4.3 35.0 1.0
CE1 B:PHE93 4.5 41.2 1.0
C8 B:TCL262 4.5 28.1 1.0
CG B:PHE93 4.6 33.2 1.0
CB B:PHE93 4.7 30.6 1.0
CB B:ALA94 4.7 27.9 1.0
N B:PHE93 4.8 32.5 1.0
O B:ALA92 4.8 34.9 1.0
CG B:LEU99 5.0 36.3 1.0

Chlorine binding site 6 out of 6 in 3nrc

Go back to Chlorine Binding Sites List in 3nrc
Chlorine binding site 6 out of 6 in the Crystal Structure of the Francisella Tularensis Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of the Francisella Tularensis Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad+ and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl262

b:41.0
occ:1.00
 CL16 B:TCL262 0.0 41.0 1.0
C9 B:TCL262 1.7 34.7 1.0
C10 B:TCL262 2.7 30.7 1.0
C8 B:TCL262 2.8 28.1 1.0
O7 B:TCL262 3.0 31.6 1.0
C3D B:NAD261 3.4 26.8 1.0
O5D B:NAD261 3.5 30.0 1.0
CB B:ALA196 3.5 34.6 1.0
C2D B:NAD261 3.5 24.8 1.0
C5B B:NAD261 3.5 30.0 1.0
O B:ALA92 3.6 34.9 1.0
CB B:ALA92 3.7 29.7 1.0
O2D B:NAD261 3.8 26.3 1.0
N B:ALA92 3.8 30.4 1.0
CA B:ALA92 4.0 32.7 1.0
C B:ALA92 4.0 32.7 1.0
C11 B:TCL262 4.1 32.1 1.0
O3 B:NAD261 4.1 35.3 1.0
C13 B:TCL262 4.1 30.2 1.0
C5 B:TCL262 4.4 30.9 1.0
PN B:NAD261 4.4 30.3 1.0
O3D B:NAD261 4.4 25.5 1.0
O5B B:NAD261 4.4 38.0 1.0
C5D B:NAD261 4.4 28.9 1.0
C4D B:NAD261 4.4 27.6 1.0
O4B B:NAD261 4.5 35.1 1.0
C4B B:NAD261 4.6 29.3 1.0
C12 B:TCL262 4.6 33.8 1.0
O1N B:NAD261 4.6 33.1 1.0
C B:ILE91 4.7 29.1 1.0
PA B:NAD261 4.9 29.9 1.0
C1D B:NAD261 4.9 26.8 1.0
O1A B:NAD261 4.9 33.8 1.0
CA B:ALA196 5.0 36.4 1.0

Reference:

S.Mehboob, K.Truong, B.D.Santarsiero, M.E.Johnson. Structure of the Francisella Tularensis Enoyl-Acyl Carrier Protein Reductase (Fabi) in Complex with Nad(+) and Triclosan. Acta Crystallogr.,Sect.F V. 66 1436 2010.
ISSN: ISSN 1744-3091
PubMed: 21045289
DOI: 10.1107/S1744309110039862
Page generated: Sun Jul 21 01:09:37 2024

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