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Fluorine in PDB 3g1l: Ethr From Mycobacterium Tuberculosis in Complex with Compound BDM14744

Protein crystallography data

The structure of Ethr From Mycobacterium Tuberculosis in Complex with Compound BDM14744, PDB code: 3g1l was solved by N.Willand, B.Dirie, X.Carette, P.Bifani, A.Singhal, M.Desroses, F.Leroux, E.Willery, V.Mathys, R.Deprez-Poulain, G.Delcroix, F.Frenois, M.Aumercier, C.Locht, V.Villeret, B.Deprez, A.R.Baulard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.47 / 1.70
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 121.738, 121.738, 33.669, 90.00, 90.00, 90.00
R / Rfree (%) 23.1 / 27.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Ethr From Mycobacterium Tuberculosis in Complex with Compound BDM14744 (pdb code 3g1l). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Ethr From Mycobacterium Tuberculosis in Complex with Compound BDM14744, PDB code: 3g1l:

Fluorine binding site 1 out of 1 in 3g1l

Go back to Fluorine Binding Sites List in 3g1l
Fluorine binding site 1 out of 1 in the Ethr From Mycobacterium Tuberculosis in Complex with Compound BDM14744


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Ethr From Mycobacterium Tuberculosis in Complex with Compound BDM14744 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F237

b:25.8
occ:1.00
F A:RF2237 0.0 25.8 1.0
C4 A:RF2237 1.4 22.4 1.0
C5 A:RF2237 2.4 22.1 1.0
C3 A:RF2237 2.4 21.3 1.0
CE2 A:TYR148 3.3 12.9 1.0
CD2 A:TYR148 3.4 12.9 1.0
CZ3 A:TRP103 3.6 12.1 1.0
C6 A:RF2237 3.6 21.9 1.0
C8 A:RF2237 3.7 21.5 1.0
C7 A:RF2237 4.2 22.5 1.0
CE3 A:TRP103 4.2 12.3 1.0
OG1 A:THR149 4.3 7.8 1.0
CG2 A:VAL152 4.3 10.9 1.0
CA A:THR149 4.4 7.3 1.0
CD1 A:LEU87 4.4 15.0 1.0
CZ A:TYR148 4.5 14.6 1.0
N A:THR149 4.5 7.5 1.0
CH2 A:TRP103 4.6 12.4 1.0
CG A:TYR148 4.7 11.6 1.0
CB A:THR149 4.9 7.5 1.0
O A:TYR148 4.9 7.3 1.0
C A:TYR148 4.9 8.5 1.0
CB A:VAL152 4.9 11.5 1.0
OH A:TYR148 5.0 16.4 1.0

Reference:

N.Willand, B.Dirie, X.Carette, P.Bifani, A.Singhal, M.Desroses, F.Leroux, E.Willery, V.Mathys, R.Deprez-Poulain, G.Delcroix, F.Frenois, M.Aumercier, C.Locht, V.Villeret, B.Deprez, A.R.Baulard. Synthetic Ethr Inhibitors Boost Antituberculous Activity of Ethionamide. Nat.Med. (N.Y.) V. 15 537 2009.
ISSN: ISSN 1078-8956
PubMed: 19412174
DOI: 10.1038/NM.1950
Page generated: Sun Dec 13 11:46:30 2020

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