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Chlorine in PDB 4tzt: Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Complexed with N-(3-Chloro-2-Methylphenyl)-1-Cyclohexyl- 5- Oxopyrrolidine-3-Carboxamide

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Complexed with N-(3-Chloro-2-Methylphenyl)-1-Cyclohexyl- 5- Oxopyrrolidine-3-Carboxamide

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Complexed with N-(3-Chloro-2-Methylphenyl)-1-Cyclohexyl- 5- Oxopyrrolidine-3-Carboxamide:
1.3.1.9;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Complexed with N-(3-Chloro-2-Methylphenyl)-1-Cyclohexyl- 5- Oxopyrrolidine-3-Carboxamide, PDB code: 4tzt was solved by X.He, A.Alian, R.M.Stroud, P.R.Ortiz De Montellano, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.34 / 1.86
Space group P 62 2 2
Cell size a, b, c (Å), α, β, γ (°) 97.782, 97.782, 141.125, 90.00, 90.00, 120.00
R / Rfree (%) 14 / 16.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Complexed with N-(3-Chloro-2-Methylphenyl)-1-Cyclohexyl- 5- Oxopyrrolidine-3-Carboxamide (pdb code 4tzt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Complexed with N-(3-Chloro-2-Methylphenyl)-1-Cyclohexyl- 5- Oxopyrrolidine-3-Carboxamide, PDB code: 4tzt:

Chlorine binding site 1 out of 1 in 4tzt

Go back to Chlorine Binding Sites List in 4tzt
Chlorine binding site 1 out of 1 in the Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Complexed with N-(3-Chloro-2-Methylphenyl)-1-Cyclohexyl- 5- Oxopyrrolidine-3-Carboxamide


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 Mycobacterium Tuberculosis Enoyl Reductase (Inha) Complexed with N-(3-Chloro-2-Methylphenyl)-1-Cyclohexyl- 5- Oxopyrrolidine-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:56.5
occ:1.00
 CL1 A:468501 0.0 56.5 1.0
C17 A:468501 1.7 40.4 1.0
H233 A:468501 2.5 37.4 1.0
C16 A:468501 2.7 34.5 1.0
C18 A:468501 2.7 38.6 1.0
H18 A:468501 2.8 46.4 1.0
HD13 A:LEU218 3.0 48.7 1.0
C23 A:468501 3.1 31.2 1.0
O A:PRO156 3.2 19.2 1.0
HB2 A:TYR158 3.3 23.5 1.0
HG12 A:ILE215 3.4 56.1 1.0
HG3 A:MET155 3.5 26.4 1.0
H232 A:468501 3.7 37.4 1.0
HG13 A:ILE215 3.7 56.1 1.0
HB3 A:ALA157 3.8 31.5 1.0
H231 A:468501 3.8 37.4 1.0
SD A:MET155 3.9 33.1 1.0
H A:TYR158 3.9 23.6 1.0
CD1 A:LEU218 3.9 40.6 1.0
CG1 A:ILE215 4.0 46.8 1.0
C15 A:468501 4.0 29.0 1.0
C19 A:468501 4.0 42.4 1.0
HA A:ILE215 4.0 27.2 1.0
CG A:MET155 4.1 22.0 1.0
HD21 A:LEU218 4.2 41.6 1.0
CB A:TYR158 4.2 19.6 1.0
HD11 A:LEU218 4.3 48.7 1.0
HB2 A:MET155 4.3 25.9 1.0
HD12 A:LEU218 4.3 48.7 1.0
C A:PRO156 4.4 17.5 1.0
N A:TYR158 4.4 19.7 1.0
HB2 A:LEU218 4.4 32.6 1.0
HG2 A:PRO156 4.5 41.8 1.0
C20 A:468501 4.5 32.6 1.0
HG23 A:ILE215 4.6 47.7 1.0
HB3 A:LEU218 4.6 32.6 1.0
HE1 A:PHE149 4.7 31.4 1.0
HB3 A:TYR158 4.7 23.5 1.0
HD12 A:ILE215 4.7 68.8 1.0
CB A:ALA157 4.7 26.2 1.0
CG A:LEU218 4.8 26.8 1.0
H19 A:468501 4.8 50.8 1.0
CA A:ILE215 4.8 22.6 1.0
CA A:TYR158 4.8 18.3 1.0
HD2 A:PRO156 4.8 32.8 1.0
CB A:LEU218 4.8 27.2 1.0
CB A:MET155 4.8 21.6 1.0
HA A:TYR158 4.9 21.9 1.0
CD2 A:LEU218 4.9 34.6 1.0
HD1 A:TYR158 4.9 36.2 1.0
HG2 A:MET155 4.9 26.4 1.0
CB A:ILE215 4.9 37.1 1.0
CD1 A:ILE215 5.0 57.4 1.0
CG A:TYR158 5.0 18.5 1.0
HB3 A:GLN214 5.0 32.6 0.5

Reference:

X.He, A.Alian, R.M.Stroud, P.R.Ortiz De Montellano. Pyrrolidine Carboxamides As A Novel Class of Inhibitors of Enoyl Acyl Carrier Protein Reductase From Mycobacterium Tuberculosis J. Med. Chem. 6308 2006.
ISSN: ISSN 0022-2623
PubMed: 17034137
DOI: 10.1021/JM060715Y
Page generated: Sat Dec 12 11:14:11 2020

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