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Fluorine in PDB 6sq5: Crystal Structure of M. Tuberculosis Inha in Complex with Nad+ and 3- [3-(Trifluoromethyl)Phenyl]Prop-2-Enoic Acid

Enzymatic activity of Crystal Structure of M. Tuberculosis Inha in Complex with Nad+ and 3- [3-(Trifluoromethyl)Phenyl]Prop-2-Enoic Acid

All present enzymatic activity of Crystal Structure of M. Tuberculosis Inha in Complex with Nad+ and 3- [3-(Trifluoromethyl)Phenyl]Prop-2-Enoic Acid:
1.3.1.9;

Protein crystallography data

The structure of Crystal Structure of M. Tuberculosis Inha in Complex with Nad+ and 3- [3-(Trifluoromethyl)Phenyl]Prop-2-Enoic Acid, PDB code: 6sq5 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) 72.35 / 1.84
Space group P 62 2 2
Cell size a, b, c (Å), α, β, γ (°) 97.533, 97.533, 140.229, 90.00, 90.00, 120.00
R / Rfree (%) 16.3 / 18.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of M. Tuberculosis Inha in Complex with Nad+ and 3- [3-(Trifluoromethyl)Phenyl]Prop-2-Enoic Acid (pdb code 6sq5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of M. Tuberculosis Inha in Complex with Nad+ and 3- [3-(Trifluoromethyl)Phenyl]Prop-2-Enoic Acid, PDB code: 6sq5:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6sq5

Go back to Fluorine Binding Sites List in 6sq5
Fluorine binding site 1 out of 3 in the Crystal Structure of M. Tuberculosis Inha in Complex with Nad+ and 3- [3-(Trifluoromethyl)Phenyl]Prop-2-Enoic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of M. Tuberculosis Inha in Complex with Nad+ and 3- [3-(Trifluoromethyl)Phenyl]Prop-2-Enoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:0.8
occ:1.00
 F13 A:LRW302 0.0 0.8 1.0
C12 A:LRW302 1.4 0.5 1.0
F14 A:LRW302 2.2 0.4 1.0
F15 A:LRW302 2.2 0.3 1.0
C10 A:LRW302 2.3 0.1 1.0
C09 A:LRW302 2.6 0.2 1.0
CD1 A:ILE215 3.0 62.1 1.0
CD1 A:LEU218 3.1 75.2 1.0
CG2 A:ILE215 3.4 51.1 1.0
C11 A:LRW302 3.6 0.3 1.0
CB A:LEU218 3.7 48.2 1.0
CA A:ILE215 3.8 47.0 1.0
CB A:ILE215 3.9 56.8 1.0
CG1 A:ILE215 3.9 60.1 1.0
CG A:LEU218 4.0 70.6 1.0
C08 A:LRW302 4.0 0.8 1.0
O A:ILE215 4.1 44.3 1.0
C A:ILE215 4.5 45.9 1.0
C06 A:LRW302 4.7 99.7 1.0
C07 A:LRW302 4.8 0.0 1.0
N A:ILE215 4.9 46.4 1.0
CD2 A:LEU218 4.9 62.7 1.0

Fluorine binding site 2 out of 3 in 6sq5

Go back to Fluorine Binding Sites List in 6sq5
Fluorine binding site 2 out of 3 in the Crystal Structure of M. Tuberculosis Inha in Complex with Nad+ and 3- [3-(Trifluoromethyl)Phenyl]Prop-2-Enoic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of M. Tuberculosis Inha in Complex with Nad+ and 3- [3-(Trifluoromethyl)Phenyl]Prop-2-Enoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:0.4
occ:1.00
 F14 A:LRW302 0.0 0.4 1.0
C12 A:LRW302 1.4 0.5 1.0
F13 A:LRW302 2.2 0.8 1.0
F15 A:LRW302 2.2 0.3 1.0
C10 A:LRW302 2.4 0.1 1.0
C11 A:LRW302 3.1 0.3 1.0
CZ A:PHE149 3.1 43.0 1.0
CE2 A:PHE149 3.2 52.4 1.0
C09 A:LRW302 3.3 0.2 1.0
CD1 A:LEU218 3.6 75.2 1.0
SD A:MET155 3.9 56.8 1.0
CB A:LEU218 4.2 48.2 1.0
CG A:LEU218 4.3 70.6 1.0
CE1 A:PHE149 4.3 49.3 1.0
C06 A:LRW302 4.3 99.7 1.0
CD2 A:PHE149 4.4 47.9 1.0
CD2 A:LEU218 4.5 62.7 1.0
C08 A:LRW302 4.5 0.8 1.0
CG A:MET155 4.8 42.0 1.0
C07 A:LRW302 4.9 0.0 1.0
CD1 A:ILE215 5.0 62.1 1.0
CZ3 A:TRP222 5.0 38.7 1.0

Fluorine binding site 3 out of 3 in 6sq5

Go back to Fluorine Binding Sites List in 6sq5
Fluorine binding site 3 out of 3 in the Crystal Structure of M. Tuberculosis Inha in Complex with Nad+ and 3- [3-(Trifluoromethyl)Phenyl]Prop-2-Enoic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of M. Tuberculosis Inha in Complex with Nad+ and 3- [3-(Trifluoromethyl)Phenyl]Prop-2-Enoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:0.3
occ:1.00
 F15 A:LRW302 0.0 0.3 1.0
C12 A:LRW302 1.4 0.5 1.0
F14 A:LRW302 2.2 0.4 1.0
F13 A:LRW302 2.2 0.8 1.0
C10 A:LRW302 2.4 0.1 1.0
C11 A:LRW302 2.8 0.3 1.0
CD2 A:TYR158 3.4 89.9 1.0
C09 A:LRW302 3.5 0.2 1.0
CB A:TYR158 3.6 46.5 1.0
CD1 A:ILE215 3.6 62.1 1.0
CG A:TYR158 3.7 78.1 1.0
CD1 A:LEU218 3.9 75.2 1.0
C06 A:LRW302 4.2 99.7 1.0
CE2 A:PHE149 4.2 52.4 1.0
CE2 A:TYR158 4.3 94.2 1.0
CA A:TYR158 4.4 37.7 1.0
N A:TYR158 4.4 39.2 1.0
O A:PRO156 4.6 37.2 1.0
SD A:MET155 4.6 56.8 1.0
CZ A:PHE149 4.7 43.0 1.0
C08 A:LRW302 4.7 0.8 1.0
CD1 A:TYR158 4.7 82.4 1.0
CG A:MET155 4.8 42.0 1.0
CG1 A:ILE215 4.8 60.1 1.0
C07 A:LRW302 4.9 0.0 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: Fri Aug 2 01:48:07 2024

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