Atomistry » Chlorine » PDB 1omy-1p64 » 1p45
Atomistry »
  Chlorine »
    PDB 1omy-1p64 »
      1p45 »

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

Go back to Chlorine Binding Sites List in 1p45
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

Go back to Chlorine Binding Sites List in 1p45
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

Go back to Chlorine Binding Sites List in 1p45
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

Go back to Chlorine Binding Sites List in 1p45
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

Go back to Chlorine Binding Sites List in 1p45
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

Go back to Chlorine Binding Sites List in 1p45
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

Go back to Chlorine Binding Sites List in 1p45
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

Go back to Chlorine Binding Sites List in 1p45
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

Go back to Chlorine Binding Sites List in 1p45
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 Jul 20 01:08:10 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy