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Chlorine in PDB 5ycs: X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan

Enzymatic activity of X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan

All present enzymatic activity of X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan:
1.3.1.9;

Protein crystallography data

The structure of X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan, PDB code: 5ycs was solved by H.T.Kim, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.60 / 1.95
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 126.768, 126.768, 183.700, 90.00, 90.00, 120.00
R / Rfree (%) 16 / 19

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Chlorine atom in the X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan (pdb code 5ycs). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan, PDB code: 5ycs:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in 5ycs

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Chlorine binding site 1 out of 12 in the X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:24.1
occ:1.00
 CL14 A:TCL502 0.0 24.1 1.0
C2 A:TCL502 1.7 21.9 1.0
C3 A:TCL502 2.7 22.8 1.0
C1 A:TCL502 2.7 19.7 1.0
CZ A:TYR147 3.5 26.1 1.0
O7N A:NAD501 3.5 19.5 1.0
CE1 A:TYR147 3.7 20.6 1.0
OH A:TYR147 3.7 26.8 1.0
CE2 A:TYR147 3.8 21.0 1.0
CE1 A:PHE204 3.9 28.2 1.0
C4 A:TCL502 4.0 24.4 1.0
C6 A:TCL502 4.0 21.9 1.0
CA A:PRO192 4.0 20.9 1.0
CB A:PRO192 4.1 22.9 1.0
CD1 A:TYR147 4.2 18.5 1.0
C7N A:NAD501 4.2 20.2 1.0
CD2 A:TYR147 4.3 18.1 1.0
O A:HOH704 4.3 41.0 1.0
C4N A:NAD501 4.3 18.2 1.0
CG A:PRO192 4.4 22.8 1.0
CZ A:PHE204 4.5 24.4 1.0
C5 A:TCL502 4.5 20.8 1.0
CG A:TYR147 4.5 19.2 1.0
C3N A:NAD501 4.5 18.6 1.0
N A:PRO192 4.8 18.9 1.0
CG2 A:VAL201 4.8 36.8 1.0
CD1 A:PHE204 5.0 28.6 1.0
CE1 A:TYR157 5.0 19.0 1.0

Chlorine binding site 2 out of 12 in 5ycs

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Chlorine binding site 2 out of 12 in the X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:33.0
occ:1.00
 CL15 A:TCL502 0.0 33.0 1.0
C11 A:TCL502 1.7 29.0 1.0
C10 A:TCL502 2.7 22.5 1.0
C12 A:TCL502 2.7 24.0 1.0
O A:ALA97 3.2 20.1 1.0
N A:ALA97 3.2 19.7 1.0
O A:HOH649 3.5 32.4 1.0
CD1 A:LEU102 3.7 35.4 1.0
O A:HOH762 3.9 46.1 1.0
C9 A:TCL502 4.0 25.6 1.0
C13 A:TCL502 4.0 27.5 1.0
C A:ALA97 4.0 25.9 1.0
CA A:ALA97 4.0 22.2 1.0
C A:PHE96 4.1 20.7 1.0
CA A:PHE96 4.1 18.6 1.0
CE A:MET160 4.2 21.0 1.0
CB A:ALA97 4.2 17.8 1.0
CD1 A:PHE96 4.4 24.0 1.0
C8 A:TCL502 4.5 25.4 1.0
CG A:PHE96 4.8 22.3 1.0
CE1 A:PHE96 4.8 30.5 1.0
CG A:LEU102 4.9 34.1 1.0
N A:PHE96 5.0 17.4 1.0

Chlorine binding site 3 out of 12 in 5ycs

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Chlorine binding site 3 out of 12 in the X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:35.4
occ:1.00
 CL16 A:TCL502 0.0 35.4 1.0
C9 A:TCL502 1.7 25.6 1.0
C10 A:TCL502 2.7 22.5 1.0
C8 A:TCL502 2.7 25.4 1.0
O7 A:TCL502 2.9 23.9 1.0
OG A:SER197 3.2 25.0 1.0
CB A:SER197 3.4 25.3 1.0
O5D A:NAD501 3.4 19.6 1.0
C2D A:NAD501 3.4 20.1 1.0
C3D A:NAD501 3.5 18.8 1.0
CB A:ALA95 3.7 17.1 1.0
O A:ALA95 3.7 17.6 1.0
O2D A:NAD501 3.7 20.2 1.0
C5B A:NAD501 3.8 18.4 1.0
O3 A:NAD501 3.9 18.9 1.0
C11 A:TCL502 3.9 29.0 1.0
C13 A:TCL502 4.0 27.5 1.0
C A:ALA95 4.1 18.5 1.0
CA A:ALA95 4.2 17.0 1.0
N A:ALA95 4.3 17.1 1.0
PN A:NAD501 4.3 19.3 1.0
C5 A:TCL502 4.3 20.8 1.0
C5D A:NAD501 4.3 18.9 1.0
C4D A:NAD501 4.5 17.4 1.0
C12 A:TCL502 4.5 24.0 1.0
O5B A:NAD501 4.5 17.1 1.0
O1N A:NAD501 4.5 17.7 1.0
O3D A:NAD501 4.5 16.4 1.0
O1A A:NAD501 4.6 19.5 1.0
PA A:NAD501 4.7 18.5 1.0
C1D A:NAD501 4.8 19.5 1.0
CA A:SER197 4.9 26.1 1.0

Chlorine binding site 4 out of 12 in 5ycs

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Chlorine binding site 4 out of 12 in the X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:31.9
occ:1.00
 CL14 B:TCL302 0.0 31.9 1.0
C2 B:TCL302 1.7 29.5 1.0
C3 B:TCL302 2.7 30.4 1.0
C1 B:TCL302 2.7 27.1 1.0
CZ B:TYR147 3.5 28.6 1.0
O7N B:NAD301 3.6 28.7 1.0
CE1 B:TYR147 3.7 25.5 1.0
OH B:TYR147 3.8 31.4 1.0
CE2 B:TYR147 3.8 25.1 1.0
CE1 B:PHE204 3.8 29.8 1.0
C4 B:TCL302 4.0 30.9 1.0
C6 B:TCL302 4.0 29.6 1.0
CA B:PRO192 4.1 27.9 1.0
CB B:PRO192 4.1 28.4 1.0
CD1 B:TYR147 4.2 23.3 1.0
C7N B:NAD301 4.3 28.9 1.0
C4N B:NAD301 4.3 26.0 1.0
CD2 B:TYR147 4.3 21.4 1.0
CG B:PRO192 4.3 30.4 1.0
CZ B:PHE204 4.4 31.6 1.0
O B:HOH431 4.5 41.8 1.0
CG B:TYR147 4.5 23.9 1.0
C5 B:TCL302 4.5 30.7 1.0
C3N B:NAD301 4.5 26.1 1.0
CG2 B:VAL201 4.7 45.4 1.0
N B:PRO192 4.8 27.1 1.0
CD1 B:PHE204 4.9 32.9 1.0
CE1 B:TYR157 4.9 22.6 1.0

Chlorine binding site 5 out of 12 in 5ycs

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Chlorine binding site 5 out of 12 in the X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:38.8
occ:1.00
 CL15 B:TCL302 0.0 38.8 1.0
C11 B:TCL302 1.7 33.1 1.0
C10 B:TCL302 2.7 31.9 1.0
C12 B:TCL302 2.7 29.9 1.0
N B:ALA97 3.2 26.1 1.0
O B:ALA97 3.2 29.5 1.0
O B:HOH468 3.7 39.1 1.0
CD1 B:LEU102 3.9 33.1 1.0
CA B:ALA97 3.9 26.2 1.0
C B:ALA97 4.0 29.6 1.0
C9 B:TCL302 4.0 30.9 1.0
C B:PHE96 4.0 26.6 1.0
C13 B:TCL302 4.0 31.2 1.0
CA B:PHE96 4.1 24.6 1.0
CB B:ALA97 4.1 25.9 1.0
CE B:MET160 4.1 26.1 1.0
C8 B:TCL302 4.5 29.8 1.0
CD1 B:PHE96 4.6 30.8 1.0
O B:HOH426 4.8 37.7 1.0
CG B:PHE96 4.9 27.9 1.0
N B:PHE96 4.9 18.9 1.0
CE1 B:PHE96 5.0 30.7 1.0

Chlorine binding site 6 out of 12 in 5ycs

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Chlorine binding site 6 out of 12 in the X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:45.0
occ:1.00
 CL16 B:TCL302 0.0 45.0 1.0
C9 B:TCL302 1.7 30.9 1.0
C10 B:TCL302 2.7 31.9 1.0
C8 B:TCL302 2.7 29.8 1.0
O7 B:TCL302 2.9 30.0 1.0
O5D B:NAD301 3.4 28.2 1.0
OG B:SER197 3.4 38.5 1.0
CB B:SER197 3.4 35.9 1.0
C2D B:NAD301 3.5 26.2 1.0
C3D B:NAD301 3.5 24.7 1.0
O B:ALA95 3.7 24.5 1.0
CB B:ALA95 3.7 21.4 1.0
C5B B:NAD301 3.7 26.7 1.0
O2D B:NAD301 3.8 23.3 1.0
O B:HOH426 3.9 37.7 1.0
C11 B:TCL302 4.0 33.1 1.0
C13 B:TCL302 4.0 31.2 1.0
O3 B:NAD301 4.0 25.8 1.0
C B:ALA95 4.1 23.2 1.0
N B:ALA95 4.3 21.3 1.0
CA B:ALA95 4.3 23.4 1.0
C5 B:TCL302 4.3 30.7 1.0
C5D B:NAD301 4.3 25.7 1.0
PN B:NAD301 4.3 26.9 1.0
O5B B:NAD301 4.4 26.9 1.0
C4D B:NAD301 4.4 27.5 1.0
C12 B:TCL302 4.5 29.9 1.0
O3D B:NAD301 4.5 22.6 1.0
O1N B:NAD301 4.6 27.0 1.0
O1A B:NAD301 4.7 24.9 1.0
PA B:NAD301 4.7 26.6 1.0
C1D B:NAD301 4.9 25.5 1.0
CA B:SER197 4.9 35.8 1.0
O17 B:TCL302 5.0 24.6 1.0

Chlorine binding site 7 out of 12 in 5ycs

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Chlorine binding site 7 out of 12 in the X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl302

b:29.1
occ:1.00
 CL14 C:TCL302 0.0 29.1 1.0
C2 C:TCL302 1.7 26.3 1.0
C3 C:TCL302 2.7 26.1 1.0
C1 C:TCL302 2.7 23.7 1.0
CZ C:TYR147 3.5 28.9 1.0
O7N C:NAD301 3.6 28.0 1.0
CE1 C:TYR147 3.7 24.5 1.0
OH C:TYR147 3.7 28.5 1.0
CE2 C:TYR147 3.8 22.8 1.0
CE1 C:PHE204 3.8 32.2 1.0
C4 C:TCL302 4.0 26.9 1.0
C6 C:TCL302 4.0 26.3 1.0
CA C:PRO192 4.1 25.5 1.0
CB C:PRO192 4.1 27.2 1.0
CD1 C:TYR147 4.2 20.0 1.0
C7N C:NAD301 4.2 24.1 1.0
O C:HOH453 4.3 41.7 1.0
CZ C:PHE204 4.3 29.6 1.0
C4N C:NAD301 4.3 23.0 1.0
CD2 C:TYR147 4.3 20.0 1.0
CG C:PRO192 4.4 28.6 1.0
C5 C:TCL302 4.5 26.1 1.0
C3N C:NAD301 4.5 25.5 1.0
CG C:TYR147 4.5 21.2 1.0
N C:PRO192 4.8 24.7 1.0
CG2 C:VAL201 4.9 41.6 1.0
CE1 C:TYR157 5.0 19.4 1.0
CD1 C:PHE204 5.0 35.5 1.0

Chlorine binding site 8 out of 12 in 5ycs

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Chlorine binding site 8 out of 12 in the X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl302

b:39.6
occ:1.00
 CL15 C:TCL302 0.0 39.6 1.0
C11 C:TCL302 1.7 31.9 1.0
C10 C:TCL302 2.7 28.7 1.0
C12 C:TCL302 2.7 31.1 1.0
O C:ALA97 3.2 28.5 1.0
N C:ALA97 3.3 24.4 1.0
O C:HOH445 3.4 37.7 1.0
CD1 C:LEU102 3.9 41.4 1.0
C9 C:TCL302 4.0 32.2 1.0
C13 C:TCL302 4.0 28.0 1.0
C C:ALA97 4.1 30.5 1.0
CA C:PHE96 4.1 24.2 1.0
CA C:ALA97 4.1 27.4 1.0
C C:PHE96 4.2 23.3 1.0
CE C:MET160 4.3 25.1 1.0
CB C:ALA97 4.4 25.9 1.0
CD1 C:PHE96 4.4 30.0 1.0
C8 C:TCL302 4.5 28.3 1.0
CE1 C:PHE96 4.8 33.9 1.0
CG C:PHE96 4.8 29.9 1.0
O C:HOH471 4.8 37.9 1.0

Chlorine binding site 9 out of 12 in 5ycs

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Chlorine binding site 9 out of 12 in the X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl302

b:42.8
occ:1.00
 CL16 C:TCL302 0.0 42.8 1.0
C9 C:TCL302 1.7 32.2 1.0
C10 C:TCL302 2.7 28.7 1.0
C8 C:TCL302 2.7 28.3 1.0
O7 C:TCL302 2.9 27.1 1.0
O5D C:NAD301 3.4 24.7 1.0
OG C:SER197 3.4 29.6 1.0
C2D C:NAD301 3.4 24.2 1.0
CB C:SER197 3.4 32.1 1.0
C3D C:NAD301 3.5 24.1 1.0
O C:ALA95 3.6 24.1 1.0
CB C:ALA95 3.6 21.9 1.0
O2D C:NAD301 3.7 25.1 1.0
C5B C:NAD301 3.8 24.7 1.0
C11 C:TCL302 4.0 31.9 1.0
O3 C:NAD301 4.0 25.4 1.0
C13 C:TCL302 4.0 28.0 1.0
O C:HOH471 4.0 37.9 1.0
C C:ALA95 4.1 25.7 1.0
CA C:ALA95 4.2 24.4 1.0
N C:ALA95 4.2 23.7 1.0
C5 C:TCL302 4.3 26.1 1.0
PN C:NAD301 4.3 25.2 1.0
C5D C:NAD301 4.3 24.2 1.0
C4D C:NAD301 4.5 24.5 1.0
C12 C:TCL302 4.5 31.1 1.0
O3D C:NAD301 4.5 23.8 1.0
O5B C:NAD301 4.5 24.2 1.0
O1N C:NAD301 4.6 27.1 1.0
PA C:NAD301 4.7 25.4 1.0
O1A C:NAD301 4.7 27.1 1.0
C1D C:NAD301 4.9 23.2 1.0
CA C:SER197 5.0 32.8 1.0
O17 C:TCL302 5.0 23.9 1.0
N C:PHE96 5.0 21.8 1.0

Chlorine binding site 10 out of 12 in 5ycs

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Chlorine binding site 10 out of 12 in the X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl302

b:29.8
occ:1.00
 CL14 D:TCL302 0.0 29.8 1.0
C2 D:TCL302 1.7 27.8 1.0
C3 D:TCL302 2.7 27.7 1.0
C1 D:TCL302 2.7 22.8 1.0
CZ D:TYR147 3.5 28.9 1.0
CE1 D:TYR147 3.6 23.3 1.0
O7N D:NAD301 3.7 23.5 1.0
OH D:TYR147 3.7 30.5 1.0
CE1 D:PHE204 3.9 34.6 1.0
CE2 D:TYR147 3.9 21.5 1.0
C4 D:TCL302 4.0 27.3 1.0
C6 D:TCL302 4.0 23.9 1.0
CA D:PRO192 4.0 23.0 1.0
CB D:PRO192 4.1 26.7 1.0
CD1 D:TYR147 4.2 18.7 1.0
C4N D:NAD301 4.3 21.6 1.0
C7N D:NAD301 4.3 24.6 1.0
CZ D:PHE204 4.4 33.1 1.0
CD2 D:TYR147 4.4 21.6 1.0
CG D:PRO192 4.5 27.5 1.0
C3N D:NAD301 4.5 22.1 1.0
C5 D:TCL302 4.5 25.1 1.0
CG D:TYR147 4.5 17.4 1.0
N D:PRO192 4.8 22.8 1.0
CG2 D:VAL201 4.9 40.4 1.0
CE1 D:TYR157 4.9 22.9 1.0
CD1 D:PHE204 5.0 36.3 1.0

Reference:

H.T.Kim, S.Kim, B.K.Na, J.Chung, E.Hwang, K.Y.Hwang. Structural Insights Into the Dimer-Tetramer Transition of Fabi From Bacillus Anthracis Biochem. Biophys. Res. V. 493 28 2017COMMUN..
ISSN: ESSN 1090-2104
PubMed: 28935372
DOI: 10.1016/J.BBRC.2017.09.084
Page generated: Fri Jul 26 21:22:15 2024

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