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Chlorine in PDB 4tzk: Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Complexed with 1-Cyclohexyl-N-(3,5-Dichlorophenyl)-5-Oxopyrrolidine- 3-Carboxamide

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

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

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Complexed with 1-Cyclohexyl-N-(3,5-Dichlorophenyl)-5-Oxopyrrolidine- 3-Carboxamide, PDB code: 4tzk 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) 54.11 / 1.62
Space group P 62 2 2
Cell size a, b, c (Å), α, β, γ (°) 97.794, 97.794, 140.661, 90.00, 90.00, 120.00
R / Rfree (%) 13.7 / 15.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Complexed with 1-Cyclohexyl-N-(3,5-Dichlorophenyl)-5-Oxopyrrolidine- 3-Carboxamide (pdb code 4tzk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Complexed with 1-Cyclohexyl-N-(3,5-Dichlorophenyl)-5-Oxopyrrolidine- 3-Carboxamide, PDB code: 4tzk:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4tzk

Go back to Chlorine Binding Sites List in 4tzk
Chlorine binding site 1 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Complexed with 1-Cyclohexyl-N-(3,5-Dichlorophenyl)-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 1-Cyclohexyl-N-(3,5-Dichlorophenyl)-5-Oxopyrrolidine- 3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:21.8
occ:0.57
 CL2 A:641501 0.0 21.8 0.6
C19 A:641501 1.8 19.1 0.6
C20 A:641501 2.7 14.4 0.8
C18 A:641501 2.8 22.1 1.0
H20 A:641501 2.8 17.3 1.0
HB1 A:ALA157 2.9 20.7 1.0
H18 A:641501 2.9 26.6 1.0
HD11 A:ILE215 3.0 65.1 1.0
HE2 A:MET103 3.0 25.4 1.0
H A:GLY104 3.3 25.0 1.0
HB3 A:ALA157 3.4 20.7 1.0
HB3 A:MET103 3.5 35.1 1.0
HA A:TYR158 3.5 14.7 1.0
CB A:ALA157 3.6 17.2 1.0
O A:ALA157 3.6 18.1 1.0
HG21 A:ILE202 3.6 35.4 1.0
HA2 A:GLY104 3.6 28.2 1.0
C A:ALA157 3.7 15.0 1.0
HD12 A:LEU207 3.7 39.2 1.0
HD13 A:ILE202 3.8 41.4 1.0
HB1 A:ALA211 3.8 26.4 1.0
N A:GLY104 3.9 20.8 1.0
CE A:MET103 3.9 21.2 1.0
CD1 A:ILE215 4.0 54.2 1.0
C15 A:641501 4.0 13.5 0.8
N A:TYR158 4.0 14.8 1.0
C17 A:641501 4.0 23.5 0.8
HD1 A:TYR158 4.1 17.1 1.0
HD13 A:LEU207 4.2 39.2 1.0
CA A:GLY104 4.2 23.5 1.0
HE1 A:MET103 4.2 25.4 1.0
CA A:TYR158 4.3 12.2 1.0
CA A:ALA157 4.3 16.3 1.0
HD12 A:ILE215 4.3 65.1 1.0
HE3 A:MET103 4.3 25.4 1.0
HB2 A:ALA157 4.3 20.7 1.0
CD1 A:LEU207 4.4 32.7 1.0
CB A:MET103 4.4 29.2 1.0
CG2 A:ILE202 4.4 29.5 1.0
HD13 A:ILE215 4.5 65.1 1.0
H A:TYR158 4.5 17.7 1.0
HG23 A:ILE202 4.5 35.4 1.0
HG13 A:ILE215 4.5 49.0 1.0
C16 A:641501 4.6 19.1 1.0
CG1 A:ILE215 4.7 40.8 1.0
HG12 A:ILE215 4.7 49.0 1.0
HA A:ALA157 4.7 19.6 1.0
CB A:ALA211 4.7 22.0 1.0
HA3 A:GLY104 4.7 28.2 1.0
CD1 A:ILE202 4.8 34.5 1.0
HB2 A:MET103 4.8 35.1 1.0
HB2 A:TYR158 4.8 14.8 1.0
C A:MET103 4.8 28.4 1.0
HG22 A:ILE202 4.8 35.4 1.0
HD11 A:LEU207 4.9 39.2 1.0
O14 A:641501 4.9 22.4 0.9
HA A:MET103 4.9 21.0 1.0
HB2 A:ALA211 4.9 26.4 1.0
HB2 A:LEU207 4.9 32.2 1.0
CD1 A:TYR158 5.0 14.2 1.0

Chlorine binding site 2 out of 2 in 4tzk

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Complexed with 1-Cyclohexyl-N-(3,5-Dichlorophenyl)-5-Oxopyrrolidine- 3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:0.8
occ:1.00
 CL1 A:641501 0.0 0.8 1.0
C17 A:641501 1.8 23.5 0.8
C16 A:641501 2.7 19.1 1.0
C18 A:641501 2.7 22.1 1.0
H16 A:641501 2.9 22.9 1.0
H18 A:641501 2.9 26.6 1.0
HD22 A:LEU218 2.9 37.0 1.0
SD A:MET155 3.3 66.0 1.0
HD13 A:LEU218 3.4 38.3 1.0
HB2 A:TYR158 3.4 14.8 1.0
O A:PRO156 3.4 17.4 1.0
HG12 A:ILE215 3.6 49.0 1.0
HB2 A:MET155 3.8 24.1 1.0
HG3 A:MET155 3.8 31.0 1.0
CD2 A:LEU218 3.9 30.8 1.0
CG A:MET155 4.0 25.8 1.0
C19 A:641501 4.0 19.1 0.6
HE1 A:PHE149 4.0 18.0 1.0
C15 A:641501 4.1 13.5 0.8
HB2 A:LEU218 4.1 24.1 1.0
H A:TYR158 4.1 17.7 1.0
CD1 A:LEU218 4.2 31.9 1.0
HD21 A:LEU218 4.2 37.0 1.0
HA A:ILE215 4.3 24.0 1.0
HG13 A:ILE215 4.3 49.0 1.0
HD2 A:PRO156 4.3 28.4 1.0
CB A:TYR158 4.3 12.4 1.0
CG1 A:ILE215 4.4 40.8 1.0
CB A:MET155 4.4 20.0 1.0
CG A:LEU218 4.4 25.1 1.0
HB3 A:ALA157 4.4 20.7 1.0
CE A:MET155 4.5 14.6 1.0
HD11 A:LEU218 4.5 38.3 1.0
HD23 A:LEU218 4.5 37.0 1.0
HE2 A:MET155 4.5 17.5 1.0
HB3 A:LEU218 4.5 24.1 1.0
C20 A:641501 4.5 14.4 0.8
HE1 A:MET155 4.6 17.5 1.0
CB A:LEU218 4.6 20.1 1.0
C A:PRO156 4.6 13.3 1.0
N A:TYR158 4.7 14.8 1.0
HB3 A:TYR158 4.7 14.8 1.0
CE1 A:PHE149 4.9 15.0 1.0
HG2 A:MET155 4.9 31.0 1.0
HD12 A:LEU218 4.9 38.3 1.0
HZ A:PHE149 5.0 16.5 1.0
HB3 A:MET155 5.0 24.1 1.0
CG A:TYR158 5.0 14.0 1.0
HD11 A:ILE215 5.0 65.1 1.0

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: Fri Jul 26 01:58:46 2024

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