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Fluorine in PDB 9rf5: M. Tuberculosis Meets European Lead Factory: Identification and Structural Characterization of Novel RV0183 Inhibitors Using X-Ray Crystallography: ELF8

Enzymatic activity of M. Tuberculosis Meets European Lead Factory: Identification and Structural Characterization of Novel RV0183 Inhibitors Using X-Ray Crystallography: ELF8

All present enzymatic activity of M. Tuberculosis Meets European Lead Factory: Identification and Structural Characterization of Novel RV0183 Inhibitors Using X-Ray Crystallography: ELF8:
3.1.1.23;

Protein crystallography data

The structure of M. Tuberculosis Meets European Lead Factory: Identification and Structural Characterization of Novel RV0183 Inhibitors Using X-Ray Crystallography: ELF8, PDB code: 9rf5 was solved by L.Riegler-Berket, L.Goedl, M.Oberer, N.Polidori, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.65 / 1.80
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 82.687, 91.104, 40.426, 90, 90, 90
R / Rfree (%) 16.6 / 20.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the M. Tuberculosis Meets European Lead Factory: Identification and Structural Characterization of Novel RV0183 Inhibitors Using X-Ray Crystallography: ELF8 (pdb code 9rf5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the M. Tuberculosis Meets European Lead Factory: Identification and Structural Characterization of Novel RV0183 Inhibitors Using X-Ray Crystallography: ELF8, PDB code: 9rf5:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 9rf5

Go back to Fluorine Binding Sites List in 9rf5
Fluorine binding site 1 out of 3 in the M. Tuberculosis Meets European Lead Factory: Identification and Structural Characterization of Novel RV0183 Inhibitors Using X-Ray Crystallography: ELF8


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of M. Tuberculosis Meets European Lead Factory: Identification and Structural Characterization of Novel RV0183 Inhibitors Using X-Ray Crystallography: ELF8 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:27.9
occ:1.00
 F1 A:8D5301 0.0 27.9 1.0
C20 A:8D5301 1.3 29.4 1.0
F3 A:8D5301 2.1 24.8 1.0
F2 A:8D5301 2.2 33.7 1.0
O4 A:8D5301 2.2 28.3 1.0
C19 A:8D5301 2.7 28.4 1.0
C21 A:8D5301 2.9 22.0 1.0
CA A:GLY197 3.2 14.6 1.0
CG1 A:VAL192 3.6 20.3 1.0
N A:GLY197 3.7 14.4 1.0
CD1 A:LEU200 3.8 19.2 1.0
C18 A:8D5301 3.8 26.1 1.0
C15 A:8D5301 4.2 21.5 1.0
CG2 A:VAL143 4.4 26.9 1.0
C A:ILE196 4.5 16.9 1.0
C A:GLY197 4.5 16.1 1.0
CB A:VAL192 4.5 25.4 1.0
O A:ILE196 4.7 13.9 1.0
CG2 A:ILE196 4.7 17.4 1.0
O A:GLY197 4.8 14.8 1.0
C17 A:8D5301 4.8 28.5 1.0
O A:PRO193 4.8 15.9 1.0
O3 A:8D5301 4.9 21.2 1.0
CG A:LEU200 5.0 14.9 1.0
C16 A:8D5301 5.0 29.6 1.0
CG2 A:VAL163 5.0 28.7 1.0
C13 A:8D5301 5.0 21.1 1.0

Fluorine binding site 2 out of 3 in 9rf5

Go back to Fluorine Binding Sites List in 9rf5
Fluorine binding site 2 out of 3 in the M. Tuberculosis Meets European Lead Factory: Identification and Structural Characterization of Novel RV0183 Inhibitors Using X-Ray Crystallography: ELF8


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of M. Tuberculosis Meets European Lead Factory: Identification and Structural Characterization of Novel RV0183 Inhibitors Using X-Ray Crystallography: ELF8 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:33.7
occ:1.00
 F2 A:8D5301 0.0 33.7 1.0
C20 A:8D5301 1.3 29.4 1.0
F3 A:8D5301 2.1 24.8 1.0
O4 A:8D5301 2.2 28.3 1.0
F1 A:8D5301 2.2 27.9 1.0
C19 A:8D5301 2.8 28.4 1.0
C18 A:8D5301 3.2 26.1 1.0
CG2 A:VAL147 3.3 33.3 1.0
CA A:GLY197 3.6 14.6 1.0
CG2 A:VAL143 3.7 26.9 1.0
C21 A:8D5301 3.8 22.0 1.0
CG1 A:VAL143 3.9 28.3 1.0
CG2 A:VAL163 3.9 28.7 1.0
C17 A:8D5301 4.4 28.5 1.0
CB A:VAL143 4.5 26.9 1.0
CB A:ALA151 4.5 20.5 1.0
N A:GLY197 4.6 14.4 1.0
C A:GLY197 4.7 16.1 1.0
O A:VAL147 4.8 18.6 1.0
CB A:VAL147 4.8 36.3 1.0
C15 A:8D5301 4.8 21.5 1.0
O A:GLY197 5.0 14.8 1.0

Fluorine binding site 3 out of 3 in 9rf5

Go back to Fluorine Binding Sites List in 9rf5
Fluorine binding site 3 out of 3 in the M. Tuberculosis Meets European Lead Factory: Identification and Structural Characterization of Novel RV0183 Inhibitors Using X-Ray Crystallography: ELF8


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of M. Tuberculosis Meets European Lead Factory: Identification and Structural Characterization of Novel RV0183 Inhibitors Using X-Ray Crystallography: ELF8 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:24.8
occ:1.00
 F3 A:8D5301 0.0 24.8 1.0
C20 A:8D5301 1.3 29.4 1.0
F2 A:8D5301 2.1 33.7 1.0
F1 A:8D5301 2.1 27.9 1.0
O4 A:8D5301 2.2 28.3 1.0
CG2 A:VAL163 3.0 28.7 1.0
CA A:GLY197 3.3 14.6 1.0
O A:PRO193 3.4 15.9 1.0
CG1 A:VAL192 3.4 20.3 1.0
C19 A:8D5301 3.5 28.4 1.0
N A:GLY197 3.6 14.4 1.0
CB A:VAL192 4.1 25.4 1.0
O A:VAL192 4.1 21.4 1.0
C A:PRO193 4.1 19.1 1.0
C21 A:8D5301 4.3 22.0 1.0
C A:VAL192 4.3 21.9 1.0
C18 A:8D5301 4.4 26.1 1.0
CB A:VAL163 4.5 32.1 1.0
CG2 A:VAL147 4.7 33.3 1.0
C A:ILE196 4.7 16.9 1.0
N A:PRO193 4.7 20.2 1.0
CA A:ALA194 4.7 15.6 1.0
C A:GLY197 4.8 16.1 1.0
N A:ALA194 4.8 17.6 1.0
CA A:VAL192 4.9 22.1 1.0
CB A:GLN164 4.9 33.2 1.0
CA A:PRO193 4.9 14.9 1.0
CB A:ALA151 4.9 20.5 1.0
O A:ALA194 5.0 14.9 1.0

Reference:

L.Riegler-Berket, L.Goedl, M.Oberer, N.Polidori. M. Tuberculosis Meets European Lead Factory: Identification and Structural Characterization of Novel RV0183 Inhibitors Using X-Ray Crystallography To Be Published.
Page generated: Sat Aug 23 01:56:59 2025

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