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Chlorine in PDB 2o2s: The Structure of T. Gondii Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan

Enzymatic activity of The Structure of T. Gondii Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan

All present enzymatic activity of The Structure of T. Gondii Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan:
1.3.1.9;

Protein crystallography data

The structure of The Structure of T. Gondii Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan, PDB code: 2o2s was solved by S.P.Muench, S.T.Prigge, R.Mcleod, J.B.Rafferty, M.J.Kirisits, C.W.Roberts, E.J.Mui, D.W.Rice, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.60
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 78.075, 78.075, 187.955, 90.00, 90.00, 120.00
R / Rfree (%) 20.5 / 26.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The Structure of T. Gondii Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan (pdb code 2o2s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the The Structure of T. Gondii Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan, PDB code: 2o2s:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 2o2s

Go back to Chlorine Binding Sites List in 2o2s
Chlorine binding site 1 out of 6 in the The Structure of T. Gondii Enoyl Acyl Carrier Protein Reductase 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 The Structure of T. Gondii Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl705

b:54.0
occ:1.00
 CL14 A:TCL705 0.0 54.0 1.0
C2 A:TCL705 1.8 52.7 1.0
C3 A:TCL705 2.7 52.6 1.0
C1 A:TCL705 2.8 52.4 1.0
CZ A:TYR179 3.7 42.6 1.0
CE1 A:TYR179 3.7 43.6 1.0
CE2 A:TYR179 3.8 44.2 1.0
O7N A:NAD500 3.8 43.3 1.0
CD1 A:TYR179 3.9 42.8 1.0
CD2 A:TYR179 3.9 44.9 1.0
CE2 A:PHE243 4.0 61.3 1.0
C4N A:NAD500 4.0 44.7 1.0
C4 A:TCL705 4.0 53.3 1.0
CG A:TYR179 4.0 43.4 1.0
C6 A:TCL705 4.0 53.8 1.0
CD1 A:ILE244 4.1 59.3 1.0
OH A:TYR179 4.2 43.5 1.0
CZ A:PHE243 4.3 60.9 1.0
CA A:PRO226 4.4 46.9 1.0
C5 A:TCL705 4.5 53.8 1.0
C7N A:NAD500 4.5 44.6 1.0
C3N A:NAD500 4.5 43.6 1.0
C5N A:NAD500 4.7 44.7 1.0
CB A:PRO226 4.8 47.0 1.0
CB A:TYR179 4.9 43.9 1.0
CE1 A:TYR189 4.9 43.9 1.0
N A:PRO226 5.0 46.9 1.0
CD1 A:TYR189 5.0 43.4 1.0

Chlorine binding site 2 out of 6 in 2o2s

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Chlorine binding site 2 out of 6 in the The Structure of T. Gondii Enoyl Acyl Carrier Protein Reductase 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 The Structure of T. Gondii Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl705

b:53.0
occ:1.00
 CL15 A:TCL705 0.0 53.0 1.0
C11 A:TCL705 1.8 52.8 1.0
C10 A:TCL705 2.7 53.1 1.0
C12 A:TCL705 2.8 53.5 1.0
N A:GLY131 3.3 54.5 1.0
ND2 A:ASN130 3.7 50.5 1.0
CA A:ASN130 3.8 53.8 1.0
O A:GLY131 3.8 54.7 1.0
C9 A:TCL705 4.0 52.8 1.0
C A:ASN130 4.0 54.0 1.0
C13 A:TCL705 4.1 52.9 1.0
CA A:GLY131 4.2 54.5 1.0
C A:GLY131 4.3 54.2 1.0
CB A:VAL134 4.5 51.4 1.0
CG1 A:VAL134 4.5 51.2 1.0
C8 A:TCL705 4.6 53.5 1.0
N A:ASN130 4.6 53.6 1.0
CG A:ASN130 4.7 52.8 1.0
O A:ALA129 4.8 53.3 1.0
CB A:ASN130 4.8 53.8 1.0
CG2 A:VAL134 4.8 51.8 1.0
SD A:MET193 4.9 55.4 1.0
C A:ALA129 4.9 53.1 1.0
O A:HOH712 5.0 37.5 1.0

Chlorine binding site 3 out of 6 in 2o2s

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Chlorine binding site 3 out of 6 in the The Structure of T. Gondii Enoyl Acyl Carrier Protein Reductase 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 The Structure of T. Gondii Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl705

b:54.9
occ:1.00
 CL16 A:TCL705 0.0 54.9 1.0
C9 A:TCL705 1.8 52.8 1.0
C10 A:TCL705 2.7 53.1 1.0
C8 A:TCL705 2.9 53.5 1.0
O7 A:TCL705 3.1 53.9 1.0
O5D A:NAD500 3.2 49.8 1.0
C3D A:NAD500 3.4 45.6 1.0
O5B A:NAD500 3.5 65.1 1.0
CB A:ALA231 3.6 57.1 1.0
CB A:ALA129 3.6 52.5 1.0
C5B A:NAD500 3.6 67.1 1.0
C2D A:NAD500 3.7 44.8 1.0
O A:ALA129 3.8 53.3 1.0
C11 A:TCL705 4.0 52.8 1.0
N A:ALA129 4.1 52.4 1.0
PN A:NAD500 4.1 50.9 1.0
O3 A:NAD500 4.1 56.0 1.0
C13 A:TCL705 4.1 52.9 1.0
O1N A:NAD500 4.2 50.1 1.0
CA A:ALA129 4.2 52.7 1.0
C A:ALA129 4.2 53.1 1.0
C5D A:NAD500 4.3 45.5 1.0
O2D A:NAD500 4.3 46.8 1.0
O3D A:NAD500 4.4 46.6 1.0
C5 A:TCL705 4.4 53.8 1.0
C4D A:NAD500 4.4 44.5 1.0
PA A:NAD500 4.6 61.2 1.0
C12 A:TCL705 4.6 53.5 1.0
O A:HOH712 4.6 37.5 1.0
C1D A:NAD500 4.9 43.8 1.0
C A:LEU128 4.9 52.1 1.0
C4B A:NAD500 4.9 67.4 1.0

Chlorine binding site 4 out of 6 in 2o2s

Go back to Chlorine Binding Sites List in 2o2s
Chlorine binding site 4 out of 6 in the The Structure of T. Gondii Enoyl Acyl Carrier Protein Reductase 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 The Structure of T. Gondii Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl706

b:57.0
occ:1.00
 CL14 B:TCL706 0.0 57.0 1.0
C2 B:TCL706 1.8 58.0 1.0
C3 B:TCL706 2.6 58.4 1.0
C1 B:TCL706 2.8 58.8 1.0
CZ B:TYR179 3.7 46.1 1.0
O7N B:NAD501 3.7 51.1 1.0
CE1 B:TYR179 3.8 45.7 1.0
CE2 B:TYR179 3.9 45.6 1.0
C4N B:NAD501 3.9 49.9 1.0
C4 B:TCL706 4.0 58.4 1.0
CE2 B:PHE243 4.0 59.9 1.0
C6 B:TCL706 4.0 58.9 1.0
CD1 B:TYR179 4.1 46.2 1.0
CD2 B:TYR179 4.1 45.8 1.0
OH B:TYR179 4.2 46.6 1.0
CA B:PRO226 4.2 48.1 1.0
CD1 B:ILE244 4.2 59.0 1.0
CG B:TYR179 4.2 45.9 1.0
CB B:PRO226 4.3 47.7 1.0
C7N B:NAD501 4.4 48.1 1.0
C3N B:NAD501 4.4 49.7 1.0
C5 B:TCL706 4.5 58.3 1.0
C5N B:NAD501 4.6 48.6 1.0
N B:PRO226 4.8 47.5 1.0
CD2 B:PHE243 4.8 60.3 1.0
CE1 B:TYR189 4.9 47.1 1.0
CZ B:PHE243 4.9 59.5 1.0
CD1 B:TYR189 4.9 45.4 1.0

Chlorine binding site 5 out of 6 in 2o2s

Go back to Chlorine Binding Sites List in 2o2s
Chlorine binding site 5 out of 6 in the The Structure of T. Gondii Enoyl Acyl Carrier Protein Reductase 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 The Structure of T. Gondii Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl706

b:52.9
occ:1.00
 CL15 B:TCL706 0.0 52.9 1.0
C11 B:TCL706 1.8 53.4 1.0
C10 B:TCL706 2.7 53.1 1.0
C12 B:TCL706 2.8 54.0 1.0
N B:GLY131 3.1 54.5 1.0
O B:GLY131 3.6 54.6 1.0
CA B:GLY131 3.8 54.5 1.0
CA B:ASN130 3.9 54.2 1.0
C9 B:TCL706 4.0 53.3 1.0
C B:GLY131 4.0 54.2 1.0
C B:ASN130 4.0 54.3 1.0
C13 B:TCL706 4.1 54.3 1.0
OD1 B:ASN130 4.1 56.1 1.0
CG1 B:VAL134 4.3 52.0 1.0
CB B:VAL134 4.5 51.4 1.0
CE B:MET193 4.5 61.4 1.0
C8 B:TCL706 4.6 54.2 1.0
N B:ASN130 4.6 53.8 1.0
O B:ALA129 4.7 52.9 1.0
CG B:ASN130 4.8 55.4 1.0
CB B:ASN130 4.9 54.8 1.0
SD B:MET193 4.9 61.8 1.0
C B:ALA129 4.9 53.0 1.0

Chlorine binding site 6 out of 6 in 2o2s

Go back to Chlorine Binding Sites List in 2o2s
Chlorine binding site 6 out of 6 in the The Structure of T. Gondii Enoyl Acyl Carrier Protein Reductase 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 The Structure of T. Gondii Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl706

b:51.9
occ:1.00
 CL16 B:TCL706 0.0 51.9 1.0
C9 B:TCL706 1.8 53.3 1.0
C10 B:TCL706 2.7 53.1 1.0
C8 B:TCL706 2.8 54.2 1.0
O7 B:TCL706 3.0 59.0 1.0
C5B B:NAD501 3.4 55.8 1.0
CB B:ALA231 3.5 59.1 1.0
O5D B:NAD501 3.5 49.7 1.0
C3D B:NAD501 3.5 46.6 1.0
O3 B:NAD501 3.6 51.1 1.0
O B:ALA129 3.6 52.9 1.0
C2D B:NAD501 3.9 46.1 1.0
N B:ALA129 3.9 51.9 1.0
CB B:ALA129 4.0 52.3 1.0
C11 B:TCL706 4.0 53.4 1.0
C13 B:TCL706 4.1 54.3 1.0
C B:ALA129 4.2 53.0 1.0
O5B B:NAD501 4.2 54.1 1.0
C5D B:NAD501 4.3 49.2 1.0
CA B:ALA129 4.3 52.2 1.0
C5 B:TCL706 4.3 58.3 1.0
PN B:NAD501 4.4 48.9 1.0
O3D B:NAD501 4.4 47.6 1.0
O2D B:NAD501 4.5 44.6 1.0
C12 B:TCL706 4.5 54.0 1.0
C4D B:NAD501 4.5 47.6 1.0
PA B:NAD501 4.6 51.0 1.0
C4B B:NAD501 4.7 57.0 1.0
O1N B:NAD501 4.8 51.3 1.0
O4B B:NAD501 4.9 58.1 1.0
C B:LEU128 4.9 51.2 1.0
CA B:ALA231 4.9 59.1 1.0
C4 B:TCL706 5.0 58.4 1.0

Reference:

S.P.Muench, S.T.Prigge, R.Mcleod, J.B.Rafferty, M.J.Kirisits, C.W.Roberts, E.J.Mui, D.W.Rice. Studies of Toxoplasma Gondii and Plasmodium Falciparum Enoyl Acyl Carrier Protein Reductase and Implications For the Development of Antiparasitic Agents Acta Crystallogr.,Sect.D V. 63 328 2007.
ISSN: ISSN 0907-4449
PubMed: 17327670
DOI: 10.1107/S0907444906053625
Page generated: Sat Jul 20 09:18:32 2024

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