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Chlorine in PDB 6sql: Crystal Structure of M. Tuberculosis Inha in Complex with Nad+ and N- (3-(Aminomethyl)Phenyl)-5-Chloro-3-Methylbenzo[B]Thiophene-2- Sulfonamide

Enzymatic activity of Crystal Structure of M. Tuberculosis Inha in Complex with Nad+ and N- (3-(Aminomethyl)Phenyl)-5-Chloro-3-Methylbenzo[B]Thiophene-2- Sulfonamide

All present enzymatic activity of Crystal Structure of M. Tuberculosis Inha in Complex with Nad+ and N- (3-(Aminomethyl)Phenyl)-5-Chloro-3-Methylbenzo[B]Thiophene-2- Sulfonamide:
1.3.1.9;

Protein crystallography data

The structure of Crystal Structure of M. Tuberculosis Inha in Complex with Nad+ and N- (3-(Aminomethyl)Phenyl)-5-Chloro-3-Methylbenzo[B]Thiophene-2- Sulfonamide, PDB code: 6sql was solved by V.Mendes, M.Sabbah, A.G.Coyne, C.Abell, T.L.Blundell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 84.80 / 2.35
Space group P 62 2 2
Cell size a, b, c (Å), α, β, γ (°) 97.931, 97.931, 139.954, 90.00, 90.00, 120.00
R / Rfree (%) 16.2 / 20.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of M. Tuberculosis Inha in Complex with Nad+ and N- (3-(Aminomethyl)Phenyl)-5-Chloro-3-Methylbenzo[B]Thiophene-2- Sulfonamide (pdb code 6sql). 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 M. Tuberculosis Inha in Complex with Nad+ and N- (3-(Aminomethyl)Phenyl)-5-Chloro-3-Methylbenzo[B]Thiophene-2- Sulfonamide, PDB code: 6sql:

Chlorine binding site 1 out of 1 in 6sql

Go back to Chlorine Binding Sites List in 6sql
Chlorine binding site 1 out of 1 in the Crystal Structure of M. Tuberculosis Inha in Complex with Nad+ and N- (3-(Aminomethyl)Phenyl)-5-Chloro-3-Methylbenzo[B]Thiophene-2- Sulfonamide


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 M. Tuberculosis Inha in Complex with Nad+ and N- (3-(Aminomethyl)Phenyl)-5-Chloro-3-Methylbenzo[B]Thiophene-2- Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:0.2
occ:1.00
 CL1 A:LTK302 0.0 0.2 1.0
C02 A:LTK302 1.8 86.3 1.0
C01 A:LTK302 2.8 75.6 1.0
C03 A:LTK302 2.8 73.7 1.0
CD1 A:ILE215 3.4 58.7 1.0
CB A:ALA157 3.4 22.5 1.0
CG1 A:ILE215 3.5 48.8 1.0
C06 A:LTK302 4.0 73.8 1.0
C A:ALA157 4.0 30.0 1.0
N A:TYR158 4.0 26.7 1.0
C04 A:LTK302 4.1 64.7 1.0
CG2 A:ILE202 4.3 33.7 1.0
O A:ALA157 4.3 30.3 1.0
CA A:ALA157 4.3 28.6 1.0
CA A:TYR158 4.5 26.7 1.0
C05 A:LTK302 4.5 69.0 1.0
CB A:ALA211 4.7 31.1 1.0
O A:ALA211 4.7 39.1 1.0
O A:PRO156 4.9 20.2 1.0
CG A:MET103 4.9 51.7 1.0
CD1 A:ILE202 4.9 37.3 1.0
CD2 A:LEU207 5.0 46.4 1.0
CD2 A:TYR158 5.0 44.1 1.0
CB A:ILE215 5.0 40.0 1.0

Reference:

M.Sabbah, V.Mendes, R.G.Vistal, D.M.Dias, M.Zahorszka, K.Mikusova, J.Kordulakova, A.G.Coyne, T.L.Blundell, C.Abell. Fragment-Based Design of Mycobacterium Tuberculosis Inha Inhibitors. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32240584
DOI: 10.1021/ACS.JMEDCHEM.0C00007
Page generated: Mon Jul 29 15:07:41 2024

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