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Chlorine in PDB 4oyr: Competition of the Small Inhibitor PT91 with Large Fatty Acyl Substrate of the Mycobacterium Tuberculosis Enoyl-Acp Reductase Inha By Induced Substrate-Binding Loop Refolding

Enzymatic activity of Competition of the Small Inhibitor PT91 with Large Fatty Acyl Substrate of the Mycobacterium Tuberculosis Enoyl-Acp Reductase Inha By Induced Substrate-Binding Loop Refolding

All present enzymatic activity of Competition of the Small Inhibitor PT91 with Large Fatty Acyl Substrate of the Mycobacterium Tuberculosis Enoyl-Acp Reductase Inha By Induced Substrate-Binding Loop Refolding:
1.3.1.9;

Protein crystallography data

The structure of Competition of the Small Inhibitor PT91 with Large Fatty Acyl Substrate of the Mycobacterium Tuberculosis Enoyl-Acp Reductase Inha By Induced Substrate-Binding Loop Refolding, PDB code: 4oyr was solved by H.J.Li, P.Pan, C.T.Lai, N.Liu, M.Garcia-Diaz, C.Simmerling, P.J.Tonge, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.70 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 74.842, 90.653, 164.436, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 24.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Competition of the Small Inhibitor PT91 with Large Fatty Acyl Substrate of the Mycobacterium Tuberculosis Enoyl-Acp Reductase Inha By Induced Substrate-Binding Loop Refolding (pdb code 4oyr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Competition of the Small Inhibitor PT91 with Large Fatty Acyl Substrate of the Mycobacterium Tuberculosis Enoyl-Acp Reductase Inha By Induced Substrate-Binding Loop Refolding, PDB code: 4oyr:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4oyr

Go back to Chlorine Binding Sites List in 4oyr
Chlorine binding site 1 out of 4 in the Competition of the Small Inhibitor PT91 with Large Fatty Acyl Substrate of the Mycobacterium Tuberculosis Enoyl-Acp Reductase Inha By Induced Substrate-Binding Loop Refolding


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Competition of the Small Inhibitor PT91 with Large Fatty Acyl Substrate of the Mycobacterium Tuberculosis Enoyl-Acp Reductase Inha By Induced Substrate-Binding Loop Refolding within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:33.5
occ:1.00
 CL1 A:1US302 0.0 33.5 1.0
C16 A:1US302 1.8 27.4 1.0
C15 A:1US302 2.7 29.1 1.0
C17 A:1US302 2.8 25.1 1.0
O14 A:1US302 2.9 32.4 1.0
O5D A:NAD301 3.4 41.9 1.0
CB A:ALA198 3.5 39.6 1.0
O A:GLY96 3.5 30.8 1.0
C2D A:NAD301 3.6 35.7 1.0
C5B A:NAD301 3.7 20.6 1.0
C A:GLY96 3.8 32.5 1.0
CA A:GLY96 3.8 35.2 1.0
O2D A:NAD301 3.8 44.1 1.0
C3D A:NAD301 3.8 32.0 1.0
N A:GLY96 3.9 33.4 1.0
O3 A:NAD301 4.0 35.1 1.0
C20 A:1US302 4.0 31.0 1.0
C18 A:1US302 4.1 24.0 1.0
C5D A:NAD301 4.2 33.7 1.0
C03 A:1US302 4.3 34.1 1.0
PN A:NAD301 4.3 29.4 1.0
O5B A:NAD301 4.5 33.7 1.0
C4D A:NAD301 4.6 32.0 1.0
C19 A:1US302 4.6 25.0 1.0
N A:PHE97 4.7 25.9 1.0
C A:ILE95 4.8 30.2 1.0
PA A:NAD301 4.8 29.6 1.0
C4B A:NAD301 4.8 32.6 1.0
O3D A:NAD301 4.8 34.6 1.0
O1N A:NAD301 4.9 32.3 1.0
O4B A:NAD301 4.9 32.7 1.0
O2A A:NAD301 4.9 32.8 1.0
CA A:ALA198 5.0 34.5 1.0
O13 A:1US302 5.0 33.1 1.0
C1D A:NAD301 5.0 31.8 1.0

Chlorine binding site 2 out of 4 in 4oyr

Go back to Chlorine Binding Sites List in 4oyr
Chlorine binding site 2 out of 4 in the Competition of the Small Inhibitor PT91 with Large Fatty Acyl Substrate of the Mycobacterium Tuberculosis Enoyl-Acp Reductase Inha By Induced Substrate-Binding Loop Refolding


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Competition of the Small Inhibitor PT91 with Large Fatty Acyl Substrate of the Mycobacterium Tuberculosis Enoyl-Acp Reductase Inha By Induced Substrate-Binding Loop Refolding within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:39.0
occ:1.00
 CL1 B:1US302 0.0 39.0 1.0
C16 B:1US302 1.8 36.6 1.0
C15 B:1US302 2.7 34.9 1.0
C17 B:1US302 2.8 33.6 1.0
O14 B:1US302 2.9 39.6 1.0
O5D B:NAD301 3.3 42.7 1.0
C2D B:NAD301 3.4 27.9 1.0
CB B:ALA198 3.4 38.4 1.0
C3D B:NAD301 3.5 39.2 1.0
O2D B:NAD301 3.6 32.4 1.0
C5B B:NAD301 3.7 45.5 1.0
O B:GLY96 3.8 33.9 1.0
CA B:GLY96 3.8 36.7 1.0
C B:GLY96 3.9 36.9 1.0
N B:GLY96 4.0 45.1 1.0
C20 B:1US302 4.0 33.6 1.0
C18 B:1US302 4.1 31.1 1.0
C5D B:NAD301 4.1 38.6 1.0
O3 B:NAD301 4.2 43.8 1.0
C03 B:1US302 4.3 39.6 1.0
PN B:NAD301 4.4 33.2 1.0
C4D B:NAD301 4.4 39.6 1.0
O5B B:NAD301 4.5 49.4 1.0
O3D B:NAD301 4.5 42.5 1.0
C19 B:1US302 4.6 33.6 1.0
N B:PHE97 4.8 42.2 1.0
C4B B:NAD301 4.8 36.0 1.0
CE B:MET161 4.8 30.8 1.0
C1D B:NAD301 4.8 34.0 1.0
PA B:NAD301 4.8 37.0 1.0
O13 B:1US302 4.8 34.8 1.0
O4B B:NAD301 4.8 36.7 1.0
CA B:ALA198 4.9 38.7 1.0
O2A B:NAD301 4.9 40.9 1.0
C B:ILE95 4.9 45.2 1.0
O1N B:NAD301 4.9 31.2 1.0

Chlorine binding site 3 out of 4 in 4oyr

Go back to Chlorine Binding Sites List in 4oyr
Chlorine binding site 3 out of 4 in the Competition of the Small Inhibitor PT91 with Large Fatty Acyl Substrate of the Mycobacterium Tuberculosis Enoyl-Acp Reductase Inha By Induced Substrate-Binding Loop Refolding


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Competition of the Small Inhibitor PT91 with Large Fatty Acyl Substrate of the Mycobacterium Tuberculosis Enoyl-Acp Reductase Inha By Induced Substrate-Binding Loop Refolding within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl302

b:48.8
occ:1.00
 CL1 C:1US302 0.0 48.8 1.0
C16 C:1US302 1.8 38.2 1.0
C17 C:1US302 2.7 40.6 1.0
C15 C:1US302 2.8 46.8 1.0
O14 C:1US302 3.0 47.5 1.0
O5D C:NAD301 3.3 52.4 1.0
O C:GLY96 3.4 39.7 1.0
CB C:ALA198 3.4 49.4 1.0
CA C:GLY96 3.6 37.2 1.0
C C:GLY96 3.7 40.3 1.0
C2D C:NAD301 3.7 33.0 1.0
C5B C:NAD301 3.7 33.1 1.0
C3D C:NAD301 3.8 33.4 1.0
N C:GLY96 3.9 43.0 1.0
O2D C:NAD301 3.9 33.5 1.0
C18 C:1US302 4.1 45.2 1.0
C20 C:1US302 4.1 49.2 1.0
C5D C:NAD301 4.2 55.2 1.0
O3 C:NAD301 4.2 52.9 1.0
O5B C:NAD301 4.3 34.5 1.0
PN C:NAD301 4.4 36.3 1.0
C03 C:1US302 4.4 37.3 1.0
O C:HOH427 4.6 39.7 1.0
C4D C:NAD301 4.6 53.2 1.0
C19 C:1US302 4.6 47.9 1.0
N C:PHE97 4.6 38.1 1.0
PA C:NAD301 4.7 41.6 1.0
O2A C:NAD301 4.7 51.3 1.0
O3D C:NAD301 4.7 37.0 1.0
O4B C:NAD301 4.7 34.3 1.0
C4B C:NAD301 4.8 29.4 1.0
C C:ILE95 4.9 44.7 1.0
CA C:ALA198 4.9 49.2 1.0
CD1 C:ILE202 5.0 52.8 1.0
O1N C:NAD301 5.0 49.0 1.0

Chlorine binding site 4 out of 4 in 4oyr

Go back to Chlorine Binding Sites List in 4oyr
Chlorine binding site 4 out of 4 in the Competition of the Small Inhibitor PT91 with Large Fatty Acyl Substrate of the Mycobacterium Tuberculosis Enoyl-Acp Reductase Inha By Induced Substrate-Binding Loop Refolding


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Competition of the Small Inhibitor PT91 with Large Fatty Acyl Substrate of the Mycobacterium Tuberculosis Enoyl-Acp Reductase Inha By Induced Substrate-Binding Loop Refolding within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl302

b:78.3
occ:1.00
 CL1 D:1US302 0.0 78.3 1.0
C16 D:1US302 1.8 59.7 1.0
C17 D:1US302 2.7 52.0 1.0
C15 D:1US302 2.8 68.6 1.0
O14 D:1US302 3.0 75.2 1.0
O5D D:NAD301 3.2 77.0 1.0
O5B D:NAD301 3.2 70.1 1.0
C3D D:NAD301 3.5 64.1 1.0
C5B D:NAD301 3.5 64.5 1.0
C2D D:NAD301 3.5 57.5 1.0
O D:GLY96 3.6 50.8 1.0
CB D:ALA198 3.6 62.5 1.0
O2D D:NAD301 3.7 65.0 1.0
CA D:GLY96 3.8 42.8 1.0
C D:GLY96 3.9 51.9 1.0
N D:GLY96 3.9 49.2 1.0
C18 D:1US302 4.1 57.9 1.0
C20 D:1US302 4.1 65.4 1.0
C5D D:NAD301 4.1 71.5 1.0
O3 D:NAD301 4.3 79.1 1.0
PN D:NAD301 4.3 67.9 1.0
C4D D:NAD301 4.3 66.9 1.0
PA D:NAD301 4.4 67.4 1.0
O3D D:NAD301 4.4 61.3 1.0
C03 D:1US302 4.4 70.5 1.0
C19 D:1US302 4.6 65.6 1.0
C4B D:NAD301 4.6 66.6 1.0
C D:ILE95 4.8 51.5 1.0
N D:PHE97 4.8 60.6 1.0
O1N D:NAD301 4.8 0.0 1.0
O2A D:NAD301 4.8 70.3 1.0
O4B D:NAD301 4.8 69.6 1.0
C1D D:NAD301 4.9 65.4 1.0
O13 D:1US302 5.0 56.0 1.0

Reference:

H.J.Li, C.T.Lai, P.Pan, W.Yu, N.Liu, G.R.Bommineni, M.Garcia-Diaz, C.Simmerling, P.J.Tonge. A Structural and Energetic Model For the Slow-Onset Inhibition of the Mycobacterium Tuberculosis Enoyl-Acp Reductase Inha. Acs Chem.Biol. V. 9 986 2014.
ISSN: ESSN 1554-8937
PubMed: 24527857
DOI: 10.1021/CB400896G
Page generated: Sat Dec 12 11:02:07 2020

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