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Chlorine in PDB 6sqb: Crystal Structure of M. Tuberculosis Inha in Complex with Nad+ and 3- (3-Chlorophenyl)Propanoic Acid

Enzymatic activity of Crystal Structure of M. Tuberculosis Inha in Complex with Nad+ and 3- (3-Chlorophenyl)Propanoic Acid

All present enzymatic activity of Crystal Structure of M. Tuberculosis Inha in Complex with Nad+ and 3- (3-Chlorophenyl)Propanoic Acid:
1.3.1.9;

Protein crystallography data

The structure of Crystal Structure of M. Tuberculosis Inha in Complex with Nad+ and 3- (3-Chlorophenyl)Propanoic Acid, PDB code: 6sqb 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) 84.72 / 1.77
Space group P 62 2 2
Cell size a, b, c (Å), α, β, γ (°) 97.829, 97.829, 140.590, 90.00, 90.00, 120.00
R / Rfree (%) 15.6 / 17.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of M. Tuberculosis Inha in Complex with Nad+ and 3- (3-Chlorophenyl)Propanoic Acid (pdb code 6sqb). 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 3- (3-Chlorophenyl)Propanoic Acid, PDB code: 6sqb:

Chlorine binding site 1 out of 1 in 6sqb

Go back to Chlorine Binding Sites List in 6sqb
Chlorine binding site 1 out of 1 in the Crystal Structure of M. Tuberculosis Inha in Complex with Nad+ and 3- (3-Chlorophenyl)Propanoic Acid


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 3- (3-Chlorophenyl)Propanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:81.6
occ:1.00
 CL A:LSQ302 0.0 81.6 1.0
C10 A:LSQ302 1.8 73.8 1.0
C09 A:LSQ302 2.7 71.0 1.0
C11 A:LSQ302 2.8 70.2 1.0
O A:HOH613 3.2 52.8 1.0
CB A:TYR158 3.7 28.1 1.0
CG1 A:ILE215 3.8 45.6 1.0
CD2 A:TYR158 4.0 37.0 1.0
C08 A:LSQ302 4.0 74.3 1.0
C06 A:LSQ302 4.1 67.4 1.0
CG A:TYR158 4.1 27.9 1.0
N A:TYR158 4.1 26.0 1.0
O A:PRO156 4.1 27.1 1.0
SD A:MET155 4.2 41.8 1.0
CA A:TYR158 4.2 23.8 1.0
CD1 A:LEU218 4.4 56.4 1.0
CD1 A:ILE215 4.5 47.0 1.0
C07 A:LSQ302 4.6 74.0 1.0
CE2 A:PHE149 4.7 29.9 1.0
CB A:ILE215 4.8 36.2 1.0
CG2 A:ILE215 4.9 35.5 1.0
CE2 A:TYR158 4.9 33.6 1.0
C A:ALA157 4.9 32.0 1.0
CB A:ALA157 5.0 35.3 1.0
CG A:MET155 5.0 33.5 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 15:07:38 2024

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