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Chlorine in PDB 1p45: Targeting Tuberculosis and Malaria Through Inhibition of Enoyl Reductase: Compound Activity and Structural Data

Enzymatic activity of Targeting Tuberculosis and Malaria Through Inhibition of Enoyl Reductase: Compound Activity and Structural Data

All present enzymatic activity of Targeting Tuberculosis and Malaria Through Inhibition of Enoyl Reductase: Compound Activity and Structural Data:
1.3.1.9;

Protein crystallography data

The structure of Targeting Tuberculosis and Malaria Through Inhibition of Enoyl Reductase: Compound Activity and Structural Data, PDB code: 1p45 was solved by M.R.Kuo, H.R.Morbidoni, D.Alland, S.F.Sneddon, B.B.Gourlie, M.M.Staveski, M.Leonard, J.S.Gregory, A.D.Janjigian, C.Yee, J.M.Musser, B.N.Kreiswirth, H.Iwamoto, R.Perozzo, W.R.Jacobs Jr., J.C.Sacchettini, D.A.Fidock, Tbstructural Genomics Consortium (Tbsgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.60
Space group I 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 94.822, 104.120, 189.746, 90.00, 90.00, 90.00
R / Rfree (%) 22.5 / 29

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Targeting Tuberculosis and Malaria Through Inhibition of Enoyl Reductase: Compound Activity and Structural Data (pdb code 1p45). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the Targeting Tuberculosis and Malaria Through Inhibition of Enoyl Reductase: Compound Activity and Structural Data, PDB code: 1p45:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 1p45

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Chlorine binding site 1 out of 9 in the Targeting Tuberculosis and Malaria Through Inhibition of Enoyl Reductase: Compound Activity and Structural Data


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Targeting Tuberculosis and Malaria Through Inhibition of Enoyl Reductase: Compound Activity and Structural Data within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl400

b:55.5
occ:1.00
 CL14 A:TCL400 0.0 55.5 1.0
C2 A:TCL400 1.7 54.3 1.0
C1 A:TCL400 2.7 56.5 1.0
C3 A:TCL400 2.7 52.9 1.0
C3 A:TCL450 3.2 66.4 1.0
C2 A:TCL450 3.4 68.0 1.0
CZ A:PHE149 3.4 30.9 1.0
CE2 A:PHE149 3.5 24.1 1.0
CL14 A:TCL450 3.6 72.0 1.0
CE1 A:PHE149 3.8 31.8 1.0
C4 A:TCL450 3.9 66.8 1.0
CD2 A:PHE149 4.0 32.2 1.0
C6 A:TCL400 4.0 52.7 1.0
C4 A:TCL400 4.0 50.0 1.0
CD1 A:PHE149 4.2 35.9 1.0
C1 A:TCL450 4.2 68.9 1.0
CB A:PRO193 4.2 41.0 1.0
O7N A:NAD300 4.2 57.6 1.0
CG A:PRO193 4.2 41.8 1.0
CG A:PHE149 4.3 34.3 1.0
CA A:PRO193 4.3 42.1 1.0
CE A:MET199 4.5 64.3 1.0
C5 A:TCL400 4.5 52.2 1.0
C4N A:NAD300 4.6 54.7 1.0
C5 A:TCL450 4.6 67.3 1.0
C6 A:TCL450 4.7 68.7 1.0
C7N A:NAD300 4.8 49.6 1.0
N A:PRO193 4.9 41.9 1.0
SD A:MET199 4.9 64.8 1.0
C3N A:NAD300 5.0 53.2 1.0

Chlorine binding site 2 out of 9 in 1p45

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Chlorine binding site 2 out of 9 in the Targeting Tuberculosis and Malaria Through Inhibition of Enoyl Reductase: Compound Activity and Structural Data


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Targeting Tuberculosis and Malaria Through Inhibition of Enoyl Reductase: Compound Activity and Structural Data within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl400

b:56.6
occ:1.00
 CL15 A:TCL400 0.0 56.6 1.0
C11 A:TCL400 1.7 57.9 1.0
C12 A:TCL400 2.7 58.2 1.0
C10 A:TCL400 2.8 53.5 1.0
N A:MET98 3.3 45.5 1.0
O A:MET98 3.4 49.8 1.0
C9 A:TCL400 4.0 54.4 1.0
CA A:PHE97 4.0 43.9 1.0
C13 A:TCL400 4.0 55.4 1.0
CL15 A:TCL450 4.1 69.3 1.0
C A:PHE97 4.2 44.3 1.0
CA A:MET98 4.2 47.4 1.0
C A:MET98 4.2 49.0 1.0
CD1 A:PHE97 4.2 50.2 1.0
SD A:MET103 4.2 54.7 1.0
CB A:MET98 4.4 47.4 1.0
C8 A:TCL400 4.6 54.4 1.0
CE1 A:PHE97 4.7 49.0 1.0
CG A:PHE97 4.8 45.2 1.0
C11 A:TCL450 4.9 62.1 1.0
CB A:PHE97 4.9 44.0 1.0
O A:GLY96 5.0 45.1 1.0

Chlorine binding site 3 out of 9 in 1p45

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Chlorine binding site 3 out of 9 in the Targeting Tuberculosis and Malaria Through Inhibition of Enoyl Reductase: Compound Activity and Structural Data


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Targeting Tuberculosis and Malaria Through Inhibition of Enoyl Reductase: Compound Activity and Structural Data within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl400

b:64.2
occ:1.00
 CL16 A:TCL400 0.0 64.2 1.0
C9 A:TCL400 1.7 54.4 1.0
C10 A:TCL400 2.6 53.5 1.0
C8 A:TCL400 2.7 54.4 1.0
O7 A:TCL400 2.9 53.3 1.0
O5D A:NAD300 3.2 42.4 1.0
C2D A:NAD300 3.5 40.4 1.0
O A:GLY96 3.5 45.1 1.0
O3 A:NAD300 3.6 45.1 1.0
O2D A:NAD300 3.7 38.5 1.0
C3D A:NAD300 3.8 41.8 1.0
C5B A:NAD300 3.9 48.8 1.0
C11 A:TCL400 3.9 57.9 1.0
C13 A:TCL400 4.0 55.4 1.0
C A:GLY96 4.1 44.0 1.0
C5D A:NAD300 4.1 43.3 1.0
O5B A:NAD300 4.2 44.3 1.0
C5 A:TCL400 4.2 52.2 1.0
PA A:NAD300 4.2 42.8 1.0
PN A:NAD300 4.2 47.7 1.0
CA A:GLY96 4.3 44.0 1.0
O1A A:NAD300 4.3 41.8 1.0
C12 A:TCL400 4.4 58.2 1.0
C4D A:NAD300 4.5 42.7 1.0
O2N A:NAD300 4.7 46.6 1.0
N A:GLY96 4.7 43.8 1.0
C1D A:NAD300 4.9 41.9 1.0
C4 A:TCL400 4.9 50.0 1.0
O3D A:NAD300 5.0 42.4 1.0
N A:PHE97 5.0 43.4 1.0

Chlorine binding site 4 out of 9 in 1p45

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Chlorine binding site 4 out of 9 in the Targeting Tuberculosis and Malaria Through Inhibition of Enoyl Reductase: Compound Activity and Structural Data


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Targeting Tuberculosis and Malaria Through Inhibition of Enoyl Reductase: Compound Activity and Structural Data within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl450

b:72.0
occ:1.00
 CL14 A:TCL450 0.0 72.0 1.0
C2 A:TCL450 1.8 68.0 1.0
C3 A:TCL450 2.7 66.4 1.0
C1 A:TCL450 2.7 68.9 1.0
CD2 A:LEU218 3.5 64.5 1.0
CL14 A:TCL400 3.6 55.5 1.0
CG A:LEU218 3.7 64.0 1.0
CG A:PRO193 3.9 41.8 1.0
CZ A:PHE149 4.0 30.9 1.0
C6 A:TCL450 4.0 68.7 1.0
C4 A:TCL450 4.0 66.8 1.0
CZ3 A:TRP222 4.0 43.9 1.0
CA A:GLU219 4.1 60.3 1.0
N A:GLU219 4.3 60.4 1.0
CB A:PRO193 4.4 41.0 1.0
CG A:GLU219 4.4 62.8 1.0
CE1 A:PHE149 4.5 31.8 1.0
C5 A:TCL450 4.5 67.3 1.0
CD1 A:LEU218 4.5 61.6 1.0
CB A:GLU219 4.5 61.1 1.0
CE3 A:TRP222 4.6 44.2 1.0
CH2 A:TRP222 4.7 36.7 1.0
C A:LEU218 4.8 61.4 1.0
CB A:LEU218 4.8 62.7 1.0
CE2 A:PHE149 4.8 24.1 1.0

Chlorine binding site 5 out of 9 in 1p45

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Chlorine binding site 5 out of 9 in the Targeting Tuberculosis and Malaria Through Inhibition of Enoyl Reductase: Compound Activity and Structural Data


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Targeting Tuberculosis and Malaria Through Inhibition of Enoyl Reductase: Compound Activity and Structural Data within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl450

b:69.3
occ:1.00
 CL15 A:TCL450 0.0 69.3 1.0
C11 A:TCL450 1.7 62.1 1.0
C10 A:TCL450 2.6 64.1 1.0
C12 A:TCL450 2.7 63.0 1.0
C12 A:TCL400 3.6 58.2 1.0
C11 A:TCL400 3.8 57.9 1.0
C9 A:TCL450 3.9 67.0 1.0
C13 A:TCL450 4.0 64.8 1.0
C13 A:TCL400 4.1 55.4 1.0
CL15 A:TCL400 4.1 56.6 1.0
CB A:ALA198 4.2 53.8 1.0
OE1 A:GLN100 4.4 68.5 1.0
C8 A:TCL450 4.4 65.3 1.0
C10 A:TCL400 4.6 53.5 1.0
C8 A:TCL400 4.8 54.4 1.0
CG2 A:ILE202 5.0 60.1 1.0
C9 A:TCL400 5.0 54.4 1.0

Chlorine binding site 6 out of 9 in 1p45

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Chlorine binding site 6 out of 9 in the Targeting Tuberculosis and Malaria Through Inhibition of Enoyl Reductase: Compound Activity and Structural Data


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Targeting Tuberculosis and Malaria Through Inhibition of Enoyl Reductase: Compound Activity and Structural Data within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl450

b:75.3
occ:1.00
 CL16 A:TCL450 0.0 75.3 1.0
C9 A:TCL450 1.8 67.0 1.0
C10 A:TCL450 2.7 64.1 1.0
C8 A:TCL450 2.8 65.3 1.0
O7 A:TCL450 2.8 66.3 1.0
N A:GLY104 3.4 58.1 1.0
CA A:GLY104 3.7 59.4 1.0
C11 A:TCL450 4.0 62.1 1.0
CB A:MET103 4.1 54.9 1.0
C13 A:TCL450 4.1 64.8 1.0
O17 A:TCL450 4.1 73.9 1.0
C5 A:TCL450 4.1 67.3 1.0
CD2 A:LEU207 4.1 60.6 1.0
CE A:MET103 4.2 43.4 1.0
C A:MET103 4.4 55.9 1.0
O A:ALA157 4.4 51.5 1.0
OE1 A:GLN100 4.4 68.5 1.0
CB A:ALA157 4.5 48.6 1.0
C12 A:TCL450 4.6 63.0 1.0
C6 A:TCL450 4.7 68.7 1.0
C A:ALA157 4.7 49.7 1.0
CA A:MET103 4.8 54.3 1.0
SD A:MET103 4.9 54.7 1.0
CA A:ALA157 4.9 48.9 1.0
CD1 A:ILE215 4.9 67.0 1.0
NE2 A:GLN100 5.0 66.2 1.0

Chlorine binding site 7 out of 9 in 1p45

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Chlorine binding site 7 out of 9 in the Targeting Tuberculosis and Malaria Through Inhibition of Enoyl Reductase: Compound Activity and Structural Data


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Targeting Tuberculosis and Malaria Through Inhibition of Enoyl Reductase: Compound Activity and Structural Data within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl500

b:45.5
occ:1.00
 CL14 B:TCL500 0.0 45.5 1.0
C2 B:TCL500 1.7 50.4 1.0
C3 B:TCL500 2.7 50.0 1.0
C1 B:TCL500 2.7 50.9 1.0
CE1 B:PHE149 3.6 34.1 1.0
O7N B:NAD350 3.6 57.9 1.0
CZ B:PHE149 3.6 37.0 1.0
CD1 B:PHE149 3.9 30.6 1.0
C4 B:TCL500 4.0 49.0 1.0
CB B:PRO193 4.0 46.7 1.0
C6 B:TCL500 4.0 49.9 1.0
CE2 B:PHE149 4.1 40.6 1.0
CA B:PRO193 4.2 46.9 1.0
C4N B:NAD350 4.2 61.7 1.0
C7N B:NAD350 4.3 59.8 1.0
CG B:PHE149 4.4 35.4 1.0
CD2 B:PHE149 4.4 39.7 1.0
C5 B:TCL500 4.5 49.6 1.0
C3N B:NAD350 4.5 61.1 1.0
CD2 B:LEU218 4.9 53.5 1.0

Chlorine binding site 8 out of 9 in 1p45

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Chlorine binding site 8 out of 9 in the Targeting Tuberculosis and Malaria Through Inhibition of Enoyl Reductase: Compound Activity and Structural Data


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Targeting Tuberculosis and Malaria Through Inhibition of Enoyl Reductase: Compound Activity and Structural Data within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl500

b:57.1
occ:1.00
 CL15 B:TCL500 0.0 57.1 1.0
C11 B:TCL500 1.8 54.2 1.0
C12 B:TCL500 2.7 48.9 1.0
C10 B:TCL500 2.8 53.0 1.0
N B:MET98 3.2 42.5 1.0
CE B:MET103 3.3 56.2 1.0
O B:MET98 3.3 45.2 1.0
O B:HOH513 3.9 43.4 1.0
CA B:MET98 3.9 44.6 1.0
CB B:MET98 3.9 45.2 1.0
CA B:PHE97 4.0 39.9 1.0
C B:PHE97 4.0 41.0 1.0
C13 B:TCL500 4.0 46.8 1.0
C B:MET98 4.1 45.6 1.0
C9 B:TCL500 4.1 52.0 1.0
CE B:MET161 4.2 50.0 1.0
CD1 B:ILE202 4.3 89.1 1.0
CD1 B:PHE97 4.3 35.4 1.0
C8 B:TCL500 4.6 48.9 1.0
CG B:PHE97 4.8 38.7 1.0
SD B:MET103 4.8 58.7 1.0
CE1 B:PHE97 4.8 40.3 1.0
N B:PHE97 4.9 39.4 1.0
CB B:PHE97 4.9 40.1 1.0

Chlorine binding site 9 out of 9 in 1p45

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Chlorine binding site 9 out of 9 in the Targeting Tuberculosis and Malaria Through Inhibition of Enoyl Reductase: Compound Activity and Structural Data


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Targeting Tuberculosis and Malaria Through Inhibition of Enoyl Reductase: Compound Activity and Structural Data within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl500

b:69.6
occ:1.00
 CL16 B:TCL500 0.0 69.6 1.0
C9 B:TCL500 1.8 52.0 1.0
C8 B:TCL500 2.8 48.9 1.0
C10 B:TCL500 2.8 53.0 1.0
O7 B:TCL500 3.0 48.8 1.0
O5D B:NAD350 3.2 50.1 1.0
C2D B:NAD350 3.3 53.9 1.0
O3 B:NAD350 3.5 44.4 1.0
O2D B:NAD350 3.5 58.4 1.0
C3D B:NAD350 3.6 52.4 1.0
C5B B:NAD350 3.7 46.2 1.0
O B:GLY96 3.8 39.4 1.0
PN B:NAD350 4.0 49.1 1.0
CB B:ALA198 4.0 73.0 1.0
C13 B:TCL500 4.0 46.8 1.0
C B:GLY96 4.1 39.9 1.0
C11 B:TCL500 4.1 54.2 1.0
O2N B:NAD350 4.1 48.0 1.0
O5B B:NAD350 4.2 44.1 1.0
N B:GLY96 4.2 39.9 1.0
CA B:GLY96 4.2 39.3 1.0
O1A B:NAD350 4.3 41.1 1.0
PA B:NAD350 4.3 42.3 1.0
C5 B:TCL500 4.3 49.6 1.0
C5D B:NAD350 4.3 50.4 1.0
C4D B:NAD350 4.5 52.4 1.0
C12 B:TCL500 4.5 48.9 1.0
O3D B:NAD350 4.7 50.0 1.0
C1D B:NAD350 4.8 56.3 1.0
CE B:MET161 4.8 50.0 1.0
O B:ALA198 4.8 74.9 1.0
N B:PHE97 4.9 39.4 1.0

Reference:

M.R.Kuo, H.R.Morbidoni, D.Alland, S.F.Sneddon, B.B.Gourlie, M.M.Staveski, M.Leonard, J.S.Gregory, A.D.Janjigian, C.Yee, J.M.Musser, B.Kreiswirth, H.Iwamoto, R.Perozzo, W.R.Jacobs, J.C.Sacchettini, D.A.Fidock. Targeting Tuberculosis and Malaria Through Inhibition of Enoyl Reductase: Compound Activity and Structural Data. J.Biol.Chem. V. 278 20851 2003.
ISSN: ISSN 0021-9258
PubMed: 12606558
DOI: 10.1074/JBC.M211968200
Page generated: Sat Dec 12 08:45:36 2020

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