Atomistry » Chlorine » PDB 2qih-2qu3 » 2qio
Atomistry »
  Chlorine »
    PDB 2qih-2qu3 »
      2qio »

Chlorine in PDB 2qio: X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan

Protein crystallography data

The structure of X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan, PDB code: 2qio was solved by G.M.Klein, B.D.Santarsiero, A.D.Mesecar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.44
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 72.367, 89.024, 186.049, 90.00, 90.00, 90.00
R / Rfree (%) 17.6 / 22.3

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 2qio). 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: 2qio:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in 2qio

Go back to Chlorine Binding Sites List in 2qio
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:Cl601

b:7.9
occ:1.00
CL14 A:TCL601 0.0 7.9 1.0
C2 A:TCL601 1.7 17.4 1.0
C3 A:TCL601 2.7 18.4 1.0
C1 A:TCL601 2.7 19.1 1.0
CZ A:TYR147 3.4 17.1 1.0
CE1 A:TYR147 3.5 14.8 1.0
OH A:TYR147 3.5 18.6 1.0
CB A:PRO192 3.7 16.6 1.0
O7N A:NAD501 3.7 23.7 1.0
CE2 A:TYR147 3.9 15.5 1.0
CE1 A:PHE204 3.9 32.9 1.0
C4 A:TCL601 4.0 18.0 1.0
CA A:PRO192 4.0 18.0 1.0
C6 A:TCL601 4.1 18.7 1.0
CD1 A:TYR147 4.1 16.1 1.0
CD2 A:TYR147 4.4 15.6 1.0
C7N A:NAD501 4.5 25.4 1.0
C4N A:NAD501 4.5 21.6 1.0
CZ A:PHE204 4.5 31.9 1.0
CG A:TYR147 4.5 14.8 1.0
C5 A:TCL601 4.6 20.7 1.0
N A:PRO192 4.6 17.1 1.0
CG A:PRO192 4.7 18.0 1.0
CG2 A:VAL201 4.7 58.1 1.0
C3N A:NAD501 4.7 23.5 1.0
CD A:PRO192 4.7 16.3 1.0
CG1 A:VAL201 4.9 59.1 1.0
CD1 A:PHE204 4.9 35.8 1.0

Chlorine binding site 2 out of 12 in 2qio

Go back to Chlorine Binding Sites List in 2qio
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:Cl601

b:11.6
occ:1.00
CL15 A:TCL601 0.0 11.6 1.0
C11 A:TCL601 1.7 19.6 1.0
C12 A:TCL601 2.7 21.1 1.0
C10 A:TCL601 2.7 21.4 1.0
O A:ALA97 3.1 20.3 1.0
N A:ALA97 3.1 19.2 1.0
CD1 A:LEU102 3.6 34.2 1.0
C A:ALA97 3.9 21.0 1.0
CA A:ALA97 3.9 20.5 1.0
C A:PHE96 4.0 18.8 1.0
CA A:PHE96 4.0 19.0 1.0
C13 A:TCL601 4.0 20.9 1.0
C9 A:TCL601 4.0 21.2 1.0
CB A:ALA97 4.1 18.6 1.0
CD1 A:PHE96 4.5 17.1 1.0
C8 A:TCL601 4.6 22.7 1.0
CG A:PHE96 4.7 17.6 1.0
O A:HOH672 4.8 34.9 1.0
CG A:LEU102 4.8 34.7 1.0
N A:PHE96 4.9 18.2 1.0
CE1 A:PHE96 4.9 18.8 1.0
CB A:PHE96 4.9 17.2 1.0

Chlorine binding site 3 out of 12 in 2qio

Go back to Chlorine Binding Sites List in 2qio
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:Cl601

b:20.2
occ:1.00
CL16 A:TCL601 0.0 20.2 1.0
C9 A:TCL601 1.7 21.2 1.0
C10 A:TCL601 2.7 21.4 1.0
C8 A:TCL601 2.8 22.7 1.0
O7 A:TCL601 3.0 22.9 1.0
OG A:SER197 3.4 36.3 1.0
CB A:SER197 3.4 40.6 1.0
O5D A:NAD501 3.5 22.3 1.0
C2D A:NAD501 3.5 20.0 1.0
O A:ALA95 3.6 19.3 1.0
C3D A:NAD501 3.6 19.4 1.0
CB A:ALA95 3.6 16.9 1.0
C5B A:NAD501 3.7 22.5 1.0
O A:HOH672 3.8 34.9 1.0
O2D A:NAD501 3.8 22.0 1.0
O3 A:NAD501 3.9 20.2 1.0
C A:ALA95 4.1 19.0 1.0
C11 A:TCL601 4.1 19.6 1.0
C13 A:TCL601 4.1 20.9 1.0
CA A:ALA95 4.2 19.4 1.0
N A:ALA95 4.4 19.2 1.0
PN A:NAD501 4.4 19.6 1.0
C5D A:NAD501 4.4 21.8 1.0
C5 A:TCL601 4.4 20.7 1.0
O5B A:NAD501 4.4 24.0 1.0
C4D A:NAD501 4.5 20.9 1.0
O3D A:NAD501 4.6 20.4 1.0
O1N A:NAD501 4.6 19.9 1.0
C12 A:TCL601 4.6 21.1 1.0
O1A A:NAD501 4.6 24.2 1.0
PA A:NAD501 4.7 20.6 1.0
C1D A:NAD501 4.9 20.1 1.0
C4B A:NAD501 4.9 21.5 1.0
CA A:SER197 4.9 41.1 1.0
O4B A:NAD501 5.0 22.4 1.0

Chlorine binding site 4 out of 12 in 2qio

Go back to Chlorine Binding Sites List in 2qio
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:Cl602

b:9.3
occ:1.00
CL14 B:TCL602 0.0 9.3 1.0
C2 B:TCL602 1.7 17.7 1.0
C3 B:TCL602 2.7 19.9 1.0
C1 B:TCL602 2.7 19.7 1.0
CZ B:TYR147 3.3 23.0 1.0
OH B:TYR147 3.5 22.5 1.0
CE1 B:TYR147 3.7 21.3 1.0
CE2 B:TYR147 3.7 22.6 1.0
O7N B:NAD502 3.9 21.5 1.0
CB B:PRO192 4.0 15.6 1.0
CG B:PRO192 4.0 19.1 1.0
C4 B:TCL602 4.0 20.7 1.0
CA B:PRO192 4.0 17.2 1.0
C6 B:TCL602 4.0 19.6 1.0
CE1 B:PHE204 4.1 30.8 1.0
CD1 B:TYR147 4.2 20.3 1.0
CD2 B:TYR147 4.2 23.7 1.0
CG2 B:VAL201 4.4 54.1 1.0
C4N B:NAD502 4.5 19.7 1.0
CG B:TYR147 4.5 22.8 1.0
CZ B:PHE204 4.5 32.4 1.0
C5 B:TCL602 4.5 22.0 1.0
C7N B:NAD502 4.6 21.8 1.0
N B:PRO192 4.6 18.5 1.0
CG1 B:VAL201 4.7 53.7 1.0
C3N B:NAD502 4.8 21.5 1.0
CD B:PRO192 4.9 16.8 1.0
CB B:VAL201 5.0 54.8 1.0

Chlorine binding site 5 out of 12 in 2qio

Go back to Chlorine Binding Sites List in 2qio
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:Cl602

b:7.3
occ:1.00
CL15 B:TCL602 0.0 7.3 1.0
C11 B:TCL602 1.7 16.8 1.0
C12 B:TCL602 2.7 18.4 1.0
C10 B:TCL602 2.7 19.7 1.0
O B:ALA97 3.1 26.6 1.0
N B:ALA97 3.2 24.2 1.0
C B:ALA97 3.9 25.4 1.0
CE B:MET160 3.9 24.3 1.0
CA B:ALA97 3.9 25.2 1.0
CD1 B:LEU102 3.9 28.6 1.0
C B:PHE96 4.0 23.5 1.0
CA B:PHE96 4.0 22.8 1.0
C13 B:TCL602 4.0 19.5 1.0
CB B:ALA97 4.0 21.6 1.0
C9 B:TCL602 4.0 18.8 1.0
CD1 B:PHE96 4.5 25.2 1.0
C8 B:TCL602 4.6 20.4 1.0
CG B:PHE96 4.8 26.3 1.0
O B:HOH657 4.8 33.9 1.0
CE1 B:PHE96 4.9 27.7 1.0
N B:PHE96 4.9 22.4 1.0
CB B:PHE96 5.0 23.4 1.0
CG B:LEU102 5.0 31.9 1.0

Chlorine binding site 6 out of 12 in 2qio

Go back to Chlorine Binding Sites List in 2qio
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:Cl602

b:14.4
occ:1.00
CL16 B:TCL602 0.0 14.4 1.0
C9 B:TCL602 1.7 18.8 1.0
C10 B:TCL602 2.7 19.7 1.0
C8 B:TCL602 2.8 20.4 1.0
OG B:SER197 3.0 37.4 1.0
O7 B:TCL602 3.0 21.3 1.0
CB B:ALA95 3.5 18.8 1.0
C2D B:NAD502 3.5 20.6 1.0
O5D B:NAD502 3.5 26.0 1.0
C3D B:NAD502 3.5 21.3 1.0
O B:ALA95 3.6 20.8 1.0
C5B B:NAD502 3.7 22.4 1.0
O2D B:NAD502 3.7 22.4 1.0
CB B:SER197 3.9 39.9 1.0
O B:HOH657 3.9 33.9 1.0
C B:ALA95 4.0 21.4 1.0
O3 B:NAD502 4.0 22.8 1.0
C11 B:TCL602 4.1 16.8 1.0
CA B:ALA95 4.1 20.6 1.0
C13 B:TCL602 4.1 19.5 1.0
N B:ALA95 4.2 20.7 1.0
C5D B:NAD502 4.4 23.0 1.0
PN B:NAD502 4.4 25.3 1.0
C5 B:TCL602 4.4 22.0 1.0
C4D B:NAD502 4.5 23.0 1.0
O5B B:NAD502 4.5 23.4 1.0
O3D B:NAD502 4.5 20.3 1.0
C12 B:TCL602 4.6 18.4 1.0
O1N B:NAD502 4.6 25.5 1.0
O1A B:NAD502 4.7 23.3 1.0
PA B:NAD502 4.8 22.5 1.0
C1D B:NAD502 4.9 20.5 1.0
N B:PHE96 4.9 22.4 1.0
C4B B:NAD502 4.9 23.1 1.0
O17 B:TCL602 5.0 21.0 1.0

Chlorine binding site 7 out of 12 in 2qio

Go back to Chlorine Binding Sites List in 2qio
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:Cl603

b:4.8
occ:1.00
CL14 C:TCL603 0.0 4.8 1.0
C2 C:TCL603 1.7 14.1 1.0
C3 C:TCL603 2.7 16.6 1.0
C1 C:TCL603 2.7 16.6 1.0
CZ C:TYR147 3.3 18.8 1.0
OH C:TYR147 3.6 19.6 1.0
CE1 C:TYR147 3.6 18.9 1.0
CE2 C:TYR147 3.6 18.3 1.0
O7N C:NAD503 3.7 15.8 1.0
CG C:PRO192 4.0 20.4 1.0
CE1 C:PHE204 4.0 25.2 1.0
O C:HOH658 4.0 35.6 1.0
C4 C:TCL603 4.0 18.8 1.0
C6 C:TCL603 4.1 18.7 1.0
CA C:PRO192 4.1 18.8 1.0
CB C:PRO192 4.1 17.0 1.0
CD1 C:TYR147 4.1 18.3 1.0
CD2 C:TYR147 4.2 18.1 1.0
C4N C:NAD503 4.4 15.6 1.0
CZ C:PHE204 4.4 25.0 1.0
CG C:TYR147 4.4 19.3 1.0
C7N C:NAD503 4.4 16.9 1.0
C5 C:TCL603 4.6 19.7 1.0
N C:PRO192 4.6 18.2 1.0
C3N C:NAD503 4.7 15.5 1.0
CG2 C:VAL201 4.7 35.4 1.0
CD C:PRO192 4.9 17.4 1.0

Chlorine binding site 8 out of 12 in 2qio

Go back to Chlorine Binding Sites List in 2qio
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:Cl603

b:15.7
occ:1.00
CL15 C:TCL603 0.0 15.7 1.0
C11 C:TCL603 1.7 21.2 1.0
C12 C:TCL603 2.7 22.3 1.0
C10 C:TCL603 2.7 21.2 1.0
O C:ALA97 2.9 25.3 1.0
N C:ALA97 3.1 22.6 1.0
CA C:ALA97 3.7 24.3 1.0
C C:ALA97 3.7 25.8 1.0
CB C:ALA97 3.7 24.6 1.0
CD1 C:LEU102 3.8 43.7 1.0
C C:PHE96 3.9 22.2 1.0
CA C:PHE96 4.0 22.6 1.0
C13 C:TCL603 4.0 18.5 1.0
C9 C:TCL603 4.1 19.3 1.0
CD1 C:PHE96 4.5 23.6 1.0
C8 C:TCL603 4.6 19.1 1.0
CG C:LEU102 4.7 44.4 1.0
CG C:MET160 4.8 29.3 1.0
CG C:PHE96 4.8 23.6 1.0
N C:PHE96 4.8 22.7 1.0
O C:PHE96 4.9 21.2 1.0
CE1 C:PHE96 4.9 24.2 1.0
O C:HOH644 4.9 29.7 1.0
CB C:PHE96 5.0 23.3 1.0
CD2 C:LEU102 5.0 42.2 1.0

Chlorine binding site 9 out of 12 in 2qio

Go back to Chlorine Binding Sites List in 2qio
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:Cl603

b:13.6
occ:1.00
CL16 C:TCL603 0.0 13.6 1.0
C9 C:TCL603 1.7 19.3 1.0
C10 C:TCL603 2.7 21.2 1.0
C8 C:TCL603 2.8 19.1 1.0
O7 C:TCL603 3.1 17.5 1.0
OG C:SER197 3.3 28.3 1.0
O C:ALA95 3.4 23.4 1.0
CB C:ALA95 3.4 21.2 1.0
CB C:SER197 3.4 29.4 1.0
O C:HOH644 3.5 29.7 1.0
C3D C:NAD503 3.5 19.4 1.0
C2D C:NAD503 3.6 18.8 1.0
O5D C:NAD503 3.7 20.6 1.0
C5B C:NAD503 3.8 19.0 1.0
O2D C:NAD503 3.8 20.5 1.0
C C:ALA95 3.8 22.9 1.0
CA C:ALA95 4.0 22.4 1.0
C11 C:TCL603 4.1 21.2 1.0
C13 C:TCL603 4.1 18.5 1.0
N C:ALA95 4.1 21.5 1.0
O3 C:NAD503 4.2 19.2 1.0
O3D C:NAD503 4.4 19.5 1.0
C5 C:TCL603 4.5 19.7 1.0
C5D C:NAD503 4.5 20.6 1.0
C4D C:NAD503 4.6 21.4 1.0
PN C:NAD503 4.6 19.4 1.0
C12 C:TCL603 4.6 22.3 1.0
O5B C:NAD503 4.7 20.3 1.0
N C:PHE96 4.7 22.7 1.0
O1A C:NAD503 4.8 21.7 1.0
O1N C:NAD503 4.8 17.5 1.0
O4B C:NAD503 4.9 19.3 1.0
C4B C:NAD503 4.9 18.4 1.0
PA C:NAD503 4.9 18.6 1.0
CA C:SER197 4.9 30.1 1.0
C C:ILE94 5.0 22.0 1.0

Chlorine binding site 10 out of 12 in 2qio

Go back to Chlorine Binding Sites List in 2qio
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:Cl604

b:7.0
occ:1.00
CL14 D:TCL604 0.0 7.0 1.0
C2 D:TCL604 1.7 16.6 1.0
C1 D:TCL604 2.7 19.9 1.0
C3 D:TCL604 2.7 20.0 1.0
CZ D:TYR147 3.3 19.7 1.0
CE1 D:TYR147 3.5 19.3 1.0
OH D:TYR147 3.6 19.4 1.0
CE2 D:TYR147 3.8 17.4 1.0
O7N D:NAD504 3.8 26.5 1.0
CE1 D:PHE204 4.0 43.7 1.0
CG D:PRO192 4.0 23.7 1.0
C6 D:TCL604 4.0 22.2 1.0
CA D:PRO192 4.0 21.9 1.0
CB D:PRO192 4.0 20.8 1.0
C4 D:TCL604 4.1 22.6 1.0
CD1 D:TYR147 4.1 18.6 1.0
CD2 D:TYR147 4.3 19.2 1.0
CG2 D:VAL201 4.4 61.4 1.0
C4N D:NAD504 4.4 25.1 1.0
CZ D:PHE204 4.4 43.4 1.0
CG1 D:VAL201 4.5 61.9 1.0
CG D:TYR147 4.5 17.3 1.0
C7N D:NAD504 4.6 25.4 1.0
C5 D:TCL604 4.6 24.4 1.0
N D:PRO192 4.7 19.7 1.0
C3N D:NAD504 4.7 24.8 1.0
CB D:VAL201 4.8 61.9 1.0
CD D:PRO192 4.9 19.3 1.0

Reference:

S.K.Tipparaju, D.C.Mulhearn, G.M.Klein, Y.Chen, S.Tapadar, M.H.Bishop, S.Yang, J.Chen, M.Ghassemi, B.D.Santarsiero, J.L.Cook, M.Johlfs, A.D.Mesecar, M.E.Johnson, A.P.Kozikowski. Design and Synthesis of Aryl Ether Inhibitors of the Bacillus Anthracis Enoyl-Acp Reductase. Chemmedchem V. 3 1250 2008.
ISSN: ISSN 1860-7179
PubMed: 18663709
DOI: 10.1002/CMDC.200800047
Page generated: Sat Dec 12 09:17:13 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy