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Chlorine in PDB 4all: Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P212121)

Enzymatic activity of Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P212121)

All present enzymatic activity of Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P212121):
1.3.1.10;

Protein crystallography data

The structure of Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P212121), PDB code: 4all was solved by J.Schiebel, A.Chang, P.J.Tonge, C.Kisker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 79.04 / 2.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.520, 111.910, 111.640, 90.00, 90.00, 90.00
R / Rfree (%) 21.406 / 26.24

Chlorine Binding Sites:

Pages:

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

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P212121) (pdb code 4all). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P212121), PDB code: 4all:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in 4all

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Chlorine binding site 1 out of 12 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P212121)


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 S. Aureus Fabi in Complex with Nadp and Triclosan (P212121) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1257

b:51.4
occ:1.00
 CL14 A:TCL1257 0.0 51.4 1.0
C2 A:TCL1257 1.8 49.3 1.0
C1 A:TCL1257 2.7 49.5 1.0
C3 A:TCL1257 2.8 51.1 1.0
CZ A:TYR147 3.7 50.1 1.0
O7N A:NAP1258 3.8 48.8 1.0
CE2 A:TYR147 3.9 49.3 1.0
CE1 A:TYR147 3.9 49.4 1.0
C4N A:NAP1258 3.9 49.8 1.0
CE1 A:PHE204 4.0 70.3 1.0
C6 A:TCL1257 4.0 52.6 1.0
OH A:TYR147 4.1 52.6 1.0
C4 A:TCL1257 4.1 53.8 1.0
CB A:PRO192 4.2 56.9 1.0
CD1 A:TYR147 4.2 48.1 1.0
CD2 A:TYR147 4.2 48.0 1.0
CD1 A:PHE204 4.2 71.1 1.0
C7N A:NAP1258 4.3 49.3 1.0
CA A:PRO192 4.4 56.0 1.0
C3N A:NAP1258 4.4 48.6 1.0
CG A:TYR147 4.4 47.4 1.0
C5 A:TCL1257 4.6 54.8 1.0
C5N A:NAP1258 4.7 48.0 1.0
CG1 A:VAL201 4.9 68.7 1.0
CG2 A:VAL201 4.9 68.0 1.0

Chlorine binding site 2 out of 12 in 4all

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Chlorine binding site 2 out of 12 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P212121)


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 S. Aureus Fabi in Complex with Nadp and Triclosan (P212121) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1257

b:72.1
occ:1.00
 CL15 A:TCL1257 0.0 72.1 1.0
C11 A:TCL1257 1.8 67.3 1.0
C10 A:TCL1257 2.8 66.0 1.0
C12 A:TCL1257 2.8 65.3 1.0
N A:ALA97 2.9 61.6 1.0
CA A:PHE96 3.4 59.4 1.0
C A:PHE96 3.5 59.7 1.0
CE A:MET160 3.5 53.0 1.0
O A:ALA97 3.7 68.3 1.0
CD1 A:LEU102 3.7 66.8 1.0
CA A:ALA97 3.9 62.8 1.0
C9 A:TCL1257 4.0 64.6 1.0
C13 A:TCL1257 4.1 62.2 1.0
CB A:ALA97 4.1 60.6 1.0
N A:PHE96 4.2 56.8 1.0
C A:ALA97 4.2 66.5 1.0
CG A:PHE96 4.4 65.3 1.0
CD1 A:PHE96 4.4 67.8 1.0
CB A:PHE96 4.4 61.7 1.0
O A:PHE96 4.5 58.4 1.0
C8 A:TCL1257 4.6 62.0 1.0
O A:ALA95 4.6 58.2 1.0
C A:ALA95 4.7 56.1 1.0
CD2 A:PHE96 4.9 66.7 1.0
CE1 A:PHE96 4.9 71.7 1.0
CG A:LEU102 5.0 67.1 1.0

Chlorine binding site 3 out of 12 in 4all

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Chlorine binding site 3 out of 12 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P212121)


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 S. Aureus Fabi in Complex with Nadp and Triclosan (P212121) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1257

b:72.1
occ:1.00
 CL16 A:TCL1257 0.0 72.1 1.0
C9 A:TCL1257 1.8 64.6 1.0
C10 A:TCL1257 2.7 66.0 1.0
C8 A:TCL1257 2.8 62.0 1.0
O5D A:NAP1258 2.9 50.8 1.0
OG A:SER197 2.9 64.4 1.0
O7 A:TCL1257 3.1 58.1 1.0
CB A:SER197 3.1 65.1 1.0
O5B A:NAP1258 3.3 51.4 1.0
C3D A:NAP1258 3.3 41.4 1.0
C5B A:NAP1258 3.4 46.5 1.0
C2D A:NAP1258 3.7 40.2 1.0
C5D A:NAP1258 3.8 47.2 1.0
O1N A:NAP1258 3.9 55.7 1.0
O A:ALA95 3.9 58.2 1.0
PN A:NAP1258 3.9 56.2 1.0
C11 A:TCL1257 4.0 67.3 1.0
C13 A:TCL1257 4.1 62.2 1.0
C4D A:NAP1258 4.1 41.9 1.0
O3D A:NAP1258 4.3 41.6 1.0
O3 A:NAP1258 4.3 56.7 1.0
PA A:NAP1258 4.3 56.2 1.0
O2D A:NAP1258 4.3 41.4 1.0
CB A:ALA95 4.4 51.9 1.0
C5 A:TCL1257 4.4 54.8 1.0
N A:ALA95 4.5 54.3 1.0
C4B A:NAP1258 4.5 44.2 1.0
C A:ALA95 4.5 56.1 1.0
C12 A:TCL1257 4.6 65.3 1.0
CA A:SER197 4.6 67.8 1.0
O4B A:NAP1258 4.7 42.2 1.0
O2A A:NAP1258 4.7 56.2 1.0
O4D A:NAP1258 4.7 38.8 1.0
CA A:ALA95 4.7 53.7 1.0
C1D A:NAP1258 4.9 41.3 1.0

Chlorine binding site 4 out of 12 in 4all

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Chlorine binding site 4 out of 12 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P212121)


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 S. Aureus Fabi in Complex with Nadp and Triclosan (P212121) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1258

b:81.2
occ:1.00
 CL14 B:TCL1258 0.0 81.2 1.0
C2 B:TCL1258 1.8 80.6 1.0
C1 B:TCL1258 2.8 81.0 1.0
C3 B:TCL1258 2.8 80.4 1.0
CZ B:TYR147 3.6 45.5 1.0
CE1 B:TYR147 3.7 44.4 1.0
O7N B:NAP1257 3.8 54.9 1.0
CE2 B:TYR147 3.9 44.9 1.0
CE1 B:PHE204 3.9 66.8 1.0
OH B:TYR147 4.0 47.9 1.0
CB B:PRO192 4.0 52.0 1.0
C6 B:TCL1258 4.0 81.4 1.0
C4N B:NAP1257 4.1 56.8 1.0
C4 B:TCL1258 4.1 80.9 1.0
CD1 B:TYR147 4.1 43.2 1.0
CA B:PRO192 4.2 50.6 1.0
CD1 B:PHE204 4.2 68.0 1.0
CD2 B:TYR147 4.2 43.7 1.0
C7N B:NAP1257 4.3 55.8 1.0
CG B:TYR147 4.4 42.7 1.0
C3N B:NAP1257 4.4 56.4 1.0
C5 B:TCL1258 4.6 81.8 1.0
N B:PRO192 4.8 48.9 1.0
C5N B:NAP1257 4.9 56.0 1.0

Chlorine binding site 5 out of 12 in 4all

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Chlorine binding site 5 out of 12 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P212121)


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 S. Aureus Fabi in Complex with Nadp and Triclosan (P212121) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1258

b:81.0
occ:1.00
 CL15 B:TCL1258 0.0 81.0 1.0
C11 B:TCL1258 1.8 83.1 1.0
C10 B:TCL1258 2.8 84.2 1.0
C12 B:TCL1258 2.8 83.7 1.0
CD1 B:LEU102 3.2 66.9 1.0
N B:ALA97 3.3 60.8 1.0
O B:ALA97 3.4 68.5 1.0
CE B:MET160 4.0 51.5 1.0
CA B:PHE96 4.0 58.0 1.0
C B:PHE96 4.0 58.5 1.0
CA B:ALA97 4.1 62.5 1.0
C9 B:TCL1258 4.1 85.0 1.0
C13 B:TCL1258 4.1 84.7 1.0
C B:ALA97 4.1 66.8 1.0
CB B:ALA97 4.2 59.9 1.0
CG B:LEU102 4.6 67.1 1.0
C8 B:TCL1258 4.6 84.7 1.0
CD1 B:PHE96 4.6 67.4 1.0
CG B:PHE96 4.7 64.8 1.0
N B:PHE96 4.9 54.8 1.0
CD2 B:LEU102 5.0 64.6 1.0
CB B:PHE96 5.0 60.7 1.0
CE1 B:PHE96 5.0 71.9 1.0

Chlorine binding site 6 out of 12 in 4all

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Chlorine binding site 6 out of 12 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P212121)


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 S. Aureus Fabi in Complex with Nadp and Triclosan (P212121) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1258

b:87.8
occ:1.00
 CL16 B:TCL1258 0.0 87.8 1.0
C9 B:TCL1258 1.8 85.0 1.0
C10 B:TCL1258 2.8 84.2 1.0
C8 B:TCL1258 2.8 84.7 1.0
CB B:SER197 2.9 63.0 1.0
OG B:SER197 2.9 63.0 1.0
O7 B:TCL1258 3.1 83.2 1.0
O5D B:NAP1257 3.4 53.7 1.0
O3 B:NAP1257 3.5 53.2 1.0
C3D B:NAP1257 3.8 57.1 1.0
C2D B:NAP1257 3.8 56.6 1.0
C5B B:NAP1257 3.8 59.2 1.0
O B:ALA95 4.0 55.8 1.0
C11 B:TCL1258 4.1 83.1 1.0
C13 B:TCL1258 4.1 84.7 1.0
PN B:NAP1257 4.2 51.9 1.0
O2D B:NAP1257 4.3 55.8 1.0
C5 B:TCL1258 4.3 81.8 1.0
CB B:ALA95 4.4 49.0 1.0
CA B:SER197 4.4 66.2 1.0
O1N B:NAP1257 4.5 55.1 1.0
PA B:NAP1257 4.5 53.5 1.0
C5D B:NAP1257 4.5 56.0 1.0
O5B B:NAP1257 4.5 57.3 1.0
C B:ALA95 4.5 54.0 1.0
O2A B:NAP1257 4.6 53.4 1.0
C12 B:TCL1258 4.6 83.7 1.0
N B:ALA95 4.7 51.3 1.0
O3D B:NAP1257 4.7 58.3 1.0
CA B:ALA95 4.8 51.2 1.0
C4D B:NAP1257 4.8 56.8 1.0
C4 B:TCL1258 4.9 80.9 1.0
C B:SER197 5.0 65.8 1.0

Chlorine binding site 7 out of 12 in 4all

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Chlorine binding site 7 out of 12 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P212121)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P212121) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1258

b:60.8
occ:1.00
 CL14 C:TCL1258 0.0 60.8 1.0
C2 C:TCL1258 1.8 63.7 1.0
C1 C:TCL1258 2.8 63.5 1.0
C3 C:TCL1258 2.8 65.2 1.0
CZ C:TYR147 3.4 51.4 1.0
CE1 C:TYR147 3.6 49.9 1.0
O7N C:NAP1257 3.6 58.0 1.0
CE2 C:TYR147 3.7 51.1 1.0
OH C:TYR147 3.9 54.0 1.0
C4N C:NAP1257 3.9 61.1 1.0
CD1 C:TYR147 4.0 48.5 1.0
C6 C:TCL1258 4.1 64.0 1.0
CD2 C:TYR147 4.1 49.8 1.0
C4 C:TCL1258 4.1 66.1 1.0
CE1 C:PHE204 4.2 71.2 1.0
CG C:TYR147 4.2 48.4 1.0
CB C:PRO192 4.2 56.4 1.0
C7N C:NAP1257 4.3 59.2 1.0
CA C:PRO192 4.3 54.7 1.0
CD1 C:PHE204 4.4 72.9 1.0
C3N C:NAP1257 4.4 60.3 1.0
C5 C:TCL1258 4.6 65.6 1.0
C5N C:NAP1257 4.7 59.8 1.0
CD1 C:ILE207 4.8 72.4 1.0
N C:PRO192 4.9 53.0 1.0
CG1 C:VAL201 4.9 73.7 1.0
CE1 C:TYR157 4.9 53.6 1.0
CG2 C:VAL201 5.0 72.1 1.0

Chlorine binding site 8 out of 12 in 4all

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Chlorine binding site 8 out of 12 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P212121)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P212121) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1258

b:71.5
occ:1.00
 CL15 C:TCL1258 0.0 71.5 1.0
C11 C:TCL1258 1.8 70.4 1.0
C10 C:TCL1258 2.8 70.6 1.0
C12 C:TCL1258 2.8 70.1 1.0
N C:ALA97 3.1 66.4 1.0
CD2 C:LEU102 3.4 73.9 1.0
O C:ALA97 3.4 74.4 1.0
CE C:MET160 3.8 57.2 1.0
CA C:PHE96 3.8 62.9 1.0
C C:PHE96 3.9 63.7 1.0
CA C:ALA97 4.0 68.6 1.0
C9 C:TCL1258 4.1 71.6 1.0
C C:ALA97 4.1 73.0 1.0
C13 C:TCL1258 4.1 70.1 1.0
CB C:ALA97 4.2 66.5 1.0
CD1 C:PHE96 4.5 71.3 1.0
CG C:PHE96 4.5 69.0 1.0
C8 C:TCL1258 4.6 70.7 1.0
CG C:LEU102 4.6 74.2 1.0
N C:PHE96 4.7 59.5 1.0
CB C:PHE96 4.8 65.0 1.0
CE1 C:PHE96 4.9 75.9 1.0
O C:PHE96 4.9 62.4 1.0
CD2 C:PHE96 5.0 71.2 1.0

Chlorine binding site 9 out of 12 in 4all

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Chlorine binding site 9 out of 12 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P212121)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P212121) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1258

b:78.3
occ:1.00
 CL16 C:TCL1258 0.0 78.3 1.0
C9 C:TCL1258 1.8 71.6 1.0
C10 C:TCL1258 2.8 70.6 1.0
C8 C:TCL1258 2.8 70.7 1.0
O7 C:TCL1258 3.0 68.5 1.0
O5D C:NAP1257 3.2 65.7 1.0
OG C:SER197 3.2 66.3 1.0
CB C:SER197 3.2 66.7 1.0
C2D C:NAP1257 3.5 63.4 1.0
C3D C:NAP1257 3.5 63.6 1.0
C5D C:NAP1257 3.8 64.3 1.0
O C:ALA95 3.9 59.7 1.0
C5B C:NAP1257 3.9 68.2 1.0
O3 C:NAP1257 4.0 62.7 1.0
C11 C:TCL1258 4.1 70.4 1.0
CB C:ALA95 4.1 53.3 1.0
C13 C:TCL1258 4.1 70.1 1.0
O2D C:NAP1257 4.1 64.6 1.0
C4D C:NAP1257 4.2 64.1 1.0
PN C:NAP1257 4.3 63.8 1.0
C C:ALA95 4.3 58.0 1.0
C5 C:TCL1258 4.4 65.6 1.0
N C:ALA95 4.5 54.9 1.0
CA C:ALA95 4.5 55.1 1.0
O1N C:NAP1257 4.6 65.4 1.0
C12 C:TCL1258 4.6 70.1 1.0
O3D C:NAP1257 4.7 63.7 1.0
CA C:SER197 4.7 69.7 1.0
O5B C:NAP1257 4.7 63.6 1.0
C1D C:NAP1257 4.7 63.2 1.0
O4D C:NAP1257 4.8 64.0 1.0
O2A C:NAP1257 4.8 60.6 1.0
PA C:NAP1257 4.8 61.4 1.0
O4B C:NAP1257 4.9 70.2 1.0

Chlorine binding site 10 out of 12 in 4all

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Chlorine binding site 10 out of 12 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P212121)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of S. Aureus Fabi in Complex with Nadp and Triclosan (P212121) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1257

b:45.9
occ:1.00
 CL14 D:TCL1257 0.0 45.9 1.0
C2 D:TCL1257 1.8 43.5 1.0
C1 D:TCL1257 2.8 42.6 1.0
C3 D:TCL1257 2.8 46.0 1.0
CZ D:TYR147 3.4 40.7 1.0
CE1 D:TYR147 3.5 40.0 1.0
CE2 D:TYR147 3.6 40.8 1.0
CD1 D:TYR147 3.7 39.7 1.0
CD2 D:TYR147 3.8 40.6 1.0
OH D:TYR147 3.9 41.7 1.0
O7N D:NAP1258 3.9 31.7 1.0
C4N D:NAP1258 3.9 31.2 1.0
CG D:TYR147 3.9 40.1 1.0
C6 D:TCL1257 4.0 44.3 1.0
C4 D:TCL1257 4.1 44.3 1.0
CB D:PRO192 4.3 42.6 1.0
CE1 D:PHE204 4.3 56.3 1.0
CA D:PRO192 4.3 42.1 1.0
C5N D:NAP1258 4.5 31.5 1.0
C3N D:NAP1258 4.6 30.9 1.0
C7N D:NAP1258 4.6 32.8 1.0
C5 D:TCL1257 4.6 44.7 1.0
CD1 D:PHE204 4.6 57.1 1.0
CE1 D:TYR157 4.9 44.1 1.0
CB D:TYR147 4.9 40.2 1.0
N D:PRO192 4.9 41.4 1.0

Reference:

J.Schiebel, A.Chang, H.Lu, M.V.Baxter, P.J.Tonge, C.Kisker. Staphylococcus Aureus Fabi: Inhibition, Substrate Recognition and Potential Implications For in Vivo Essentiality Structure V. 20 802 2012.
ISSN: ISSN 0969-2126
PubMed: 22579249
DOI: 10.1016/J.STR.2012.03.013
Page generated: Sat Dec 12 10:23:54 2020

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