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Bromine in PDB 4trj: Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Complexed with N-(3-Bromophenyl)-1-Cyclohexyl-5-Oxopyrrolidine-3- Carboxamide, Refined with New Ligand Restraints

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Complexed with N-(3-Bromophenyl)-1-Cyclohexyl-5-Oxopyrrolidine-3- Carboxamide, Refined with New Ligand Restraints

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

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Complexed with N-(3-Bromophenyl)-1-Cyclohexyl-5-Oxopyrrolidine-3- Carboxamide, Refined with New Ligand Restraints, PDB code: 4trj 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) 53.98 / 1.73
Space group P 62 2 2
Cell size a, b, c (Å), α, β, γ (°) 97.551, 97.551, 140.346, 90.00, 90.00, 120.00
R / Rfree (%) 14.1 / 17.4

Bromine Binding Sites:

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

Bromine binding site 1 out of 1 in 4trj

Go back to Bromine Binding Sites List in 4trj
Bromine binding site 1 out of 1 in the Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Complexed with N-(3-Bromophenyl)-1-Cyclohexyl-5-Oxopyrrolidine-3- Carboxamide, Refined with New Ligand Restraints


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Complexed with N-(3-Bromophenyl)-1-Cyclohexyl-5-Oxopyrrolidine-3- Carboxamide, Refined with New Ligand Restraints within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br501

b:24.7
occ:0.63
 BR1 A:665501 0.0 24.7 0.6
C18 A:665501 1.9 21.6 1.0
C17 A:665501 2.9 15.1 0.9
HB2 A:ALA157 2.9 24.3 1.0
H17 A:665501 2.9 18.2 1.0
C19 A:665501 2.9 20.4 1.0
HE1 A:MET103 3.0 33.0 1.0
H19 A:665501 3.0 24.5 1.0
HD12 A:ILE215 3.1 58.5 1.0
H A:GLY104 3.2 32.2 1.0
HA2 A:GLY104 3.4 37.7 1.0
HB3 A:MET103 3.5 35.3 1.0
HB3 A:ALA157 3.5 24.3 1.0
HG22 A:ILE202 3.5 38.6 1.0
HD11 A:LEU207 3.6 41.6 1.0
CB A:ALA157 3.6 20.3 1.0
HD13 A:ILE202 3.6 41.3 1.0
HA A:TYR158 3.7 20.0 1.0
O A:ALA157 3.7 19.7 1.0
HB2 A:ALA211 3.7 37.4 1.0
N A:GLY104 3.8 26.8 1.0
C A:ALA157 3.8 17.5 1.0
CE A:MET103 3.9 27.5 1.0
CA A:GLY104 4.1 31.4 1.0
CD1 A:ILE215 4.1 48.7 1.0
HE3 A:MET103 4.1 33.0 1.0
HD13 A:LEU207 4.2 41.6 1.0
N A:TYR158 4.2 19.1 1.0
C22 A:665501 4.2 17.8 1.0
C20 A:665501 4.2 25.3 1.0
HE2 A:MET103 4.2 33.0 1.0
HD1 A:TYR158 4.2 24.4 1.0
CD1 A:LEU207 4.3 34.7 1.0
CG2 A:ILE202 4.3 32.1 1.0
HB1 A:ALA157 4.3 24.3 1.0
HG23 A:ILE202 4.4 38.6 1.0
CA A:ALA157 4.4 23.2 1.0
CA A:TYR158 4.4 16.7 1.0
HD11 A:ILE215 4.4 58.5 1.0
CB A:MET103 4.4 29.4 1.0
HG13 A:ILE215 4.5 42.1 1.0
HA3 A:GLY104 4.5 37.7 1.0
CD1 A:ILE202 4.6 34.5 1.0
HD13 A:ILE215 4.6 58.5 1.0
H A:TYR158 4.6 22.9 1.0
CB A:ALA211 4.6 31.2 1.0
HG12 A:ILE215 4.7 42.1 1.0
HD12 A:LEU207 4.7 41.6 1.0
CG1 A:ILE215 4.7 35.1 1.0
C A:MET103 4.7 35.7 1.0
C21 A:665501 4.7 23.5 1.0
HG21 A:ILE202 4.8 38.6 1.0
HA A:ALA157 4.8 27.8 1.0
HB1 A:ALA211 4.8 37.4 1.0
HA A:MET103 4.8 31.9 1.0
HB2 A:LEU207 4.9 36.1 1.0
HB2 A:MET103 4.9 35.3 1.0
HD12 A:ILE202 4.9 41.3 1.0
O14 A:665501 4.9 27.3 1.0
CA A:MET103 5.0 26.6 1.0
H20 A:665501 5.0 30.3 1.0
HB2 A:TYR158 5.0 22.5 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: Wed Jul 10 22:38:25 2024

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