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Fluorine in PDB 6vvb: Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 6- Methyl-5-(4-Phenylthiazol-2-Yl)-2- (Trifluoromethyl)Nicotinic Acid (Fragment 10)

Enzymatic activity of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 6- Methyl-5-(4-Phenylthiazol-2-Yl)-2- (Trifluoromethyl)Nicotinic Acid (Fragment 10)

All present enzymatic activity of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 6- Methyl-5-(4-Phenylthiazol-2-Yl)-2- (Trifluoromethyl)Nicotinic Acid (Fragment 10):
1.5.1.3;

Protein crystallography data

The structure of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 6- Methyl-5-(4-Phenylthiazol-2-Yl)-2- (Trifluoromethyl)Nicotinic Acid (Fragment 10), PDB code: 6vvb was solved by P.Tyrakis, M.V.B.Dias, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 27.62 / 1.45
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 67.860, 73.730, 36.780, 90.00, 99.89, 90.00
R / Rfree (%) 14.7 / 18

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 6- Methyl-5-(4-Phenylthiazol-2-Yl)-2- (Trifluoromethyl)Nicotinic Acid (Fragment 10) (pdb code 6vvb). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 6- Methyl-5-(4-Phenylthiazol-2-Yl)-2- (Trifluoromethyl)Nicotinic Acid (Fragment 10), PDB code: 6vvb:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6vvb

Go back to Fluorine Binding Sites List in 6vvb
Fluorine binding site 1 out of 3 in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 6- Methyl-5-(4-Phenylthiazol-2-Yl)-2- (Trifluoromethyl)Nicotinic Acid (Fragment 10)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 6- Methyl-5-(4-Phenylthiazol-2-Yl)-2- (Trifluoromethyl)Nicotinic Acid (Fragment 10) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:40.2
occ:1.00
 F1 A:RQ4201 0.0 40.2 1.0
CAY A:RQ4201 1.5 39.3 1.0
CAX A:RQ4201 2.4 36.3 1.0
F2 A:RQ4201 2.4 39.9 1.0
F3 A:RQ4201 2.5 40.8 1.0
NAN A:RQ4201 2.5 36.0 1.0
OE1 A:GLN28 3.1 47.1 1.0
CAU A:RQ4201 3.7 33.7 1.0
CAR A:RQ4201 3.8 35.3 1.0
CD A:GLN28 4.2 45.6 1.0
CAA A:RQ4201 4.3 36.3 1.0
OAF A:RQ4201 4.4 33.5 1.0
CAQ A:RQ4201 4.5 32.5 1.0
CAM A:RQ4201 4.7 33.1 1.0
CAV A:RQ4201 4.8 33.5 1.0
CG1 A:VAL54 4.8 36.9 1.0
NE2 A:GLN28 5.0 47.8 1.0

Fluorine binding site 2 out of 3 in 6vvb

Go back to Fluorine Binding Sites List in 6vvb
Fluorine binding site 2 out of 3 in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 6- Methyl-5-(4-Phenylthiazol-2-Yl)-2- (Trifluoromethyl)Nicotinic Acid (Fragment 10)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 6- Methyl-5-(4-Phenylthiazol-2-Yl)-2- (Trifluoromethyl)Nicotinic Acid (Fragment 10) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:39.9
occ:1.00
 F2 A:RQ4201 0.0 39.9 1.0
CAY A:RQ4201 1.5 39.3 1.0
F1 A:RQ4201 2.4 40.2 1.0
CAX A:RQ4201 2.5 36.3 1.0
F3 A:RQ4201 2.5 40.8 1.0
OAF A:RQ4201 2.7 33.5 1.0
CAQ A:RQ4201 2.9 32.5 1.0
CAU A:RQ4201 3.0 33.7 1.0
NH1 A:ARG32 3.3 48.5 1.0
CD A:ARG32 3.4 36.6 1.0
OE1 A:GLN28 3.4 47.1 1.0
NAN A:RQ4201 3.5 36.0 1.0
OAE A:RQ4201 3.8 30.2 1.0
CD A:GLN28 4.0 45.6 1.0
CZ A:ARG32 4.1 46.8 1.0
CG A:GLN28 4.1 40.2 1.0
NE A:ARG32 4.1 42.7 1.0
CG A:ARG32 4.2 30.2 1.0
CAM A:RQ4201 4.3 33.1 1.0
CAR A:RQ4201 4.7 35.3 1.0

Fluorine binding site 3 out of 3 in 6vvb

Go back to Fluorine Binding Sites List in 6vvb
Fluorine binding site 3 out of 3 in the Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 6- Methyl-5-(4-Phenylthiazol-2-Yl)-2- (Trifluoromethyl)Nicotinic Acid (Fragment 10)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Mycobacterium Tuberculosis Dihydrofolate Reductase in Complex with 6- Methyl-5-(4-Phenylthiazol-2-Yl)-2- (Trifluoromethyl)Nicotinic Acid (Fragment 10) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:40.8
occ:1.00
 F3 A:RQ4201 0.0 40.8 1.0
CAY A:RQ4201 1.5 39.3 1.0
CAX A:RQ4201 2.4 36.3 1.0
F1 A:RQ4201 2.5 40.2 1.0
F2 A:RQ4201 2.5 39.9 1.0
OAF A:RQ4201 2.9 33.5 1.0
NAN A:RQ4201 3.2 36.0 1.0
CAU A:RQ4201 3.2 33.7 1.0
CAQ A:RQ4201 3.5 32.5 1.0
CG1 A:VAL54 3.7 36.9 1.0
NH1 A:ARG32 4.0 48.5 1.0
CG A:PRO58 4.1 26.8 1.0
CAR A:RQ4201 4.3 35.3 1.0
CD A:PRO58 4.4 25.2 1.0
CAM A:RQ4201 4.4 33.1 1.0
OAE A:RQ4201 4.8 30.2 1.0
CAV A:RQ4201 4.9 33.5 1.0
CB A:VAL54 4.9 35.9 1.0
OE1 A:GLN28 5.0 47.1 1.0

Reference:

J.A.Ribeiro, A.Hammer, G.A.Libreros-Zuniga, S.M.Chavez-Pacheco, P.Tyrakis, G.S.De Oliveira, T.Kirkman, J.El Bakali, S.A.Rocco, M.L.Sforca, R.Parise-Filho, A.G.Coyne, T.L.Blundell, C.Abell, M.V.B.Dias. Using A Fragment-Based Approach to Identify Alternative Chemical Scaffolds Targeting Dihydrofolate Reductase Frommycobacterium Tuberculosis. Acs Infect Dis. V. 6 2192 2020.
ISSN: ESSN 2373-8227
PubMed: 32603583
DOI: 10.1021/ACSINFECDIS.0C00263
Page generated: Fri Aug 2 03:15:51 2024

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