Fluorine in PDB 4xtz: Mycobacterium Tuberculosis Biotin Ligase Complexed with Bisubstrate Inhibitor 69 That Has A Fluorine in Place of the Ribose 2'Oh

All present enzymatic activity of Mycobacterium Tuberculosis Biotin Ligase Complexed with Bisubstrate Inhibitor 69 That Has A Fluorine in Place of the Ribose 2'Oh:
6.3.4.15;

The structure of Mycobacterium Tuberculosis Biotin Ligase Complexed with Bisubstrate Inhibitor 69 That Has A Fluorine in Place of the Ribose 2'Oh, PDB code: 4xtz was solved by T.De La Mora-Rey, B.C.Finzel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.72 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	63.449, 68.875, 115.581, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 21.7

The binding sites of Fluorine atom in the Mycobacterium Tuberculosis Biotin Ligase Complexed with Bisubstrate Inhibitor 69 That Has A Fluorine in Place of the Ribose 2'Oh (pdb code 4xtz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Mycobacterium Tuberculosis Biotin Ligase Complexed with Bisubstrate Inhibitor 69 That Has A Fluorine in Place of the Ribose 2'Oh, PDB code: 4xtz:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Mycobacterium Tuberculosis Biotin Ligase Complexed with Bisubstrate Inhibitor 69 That Has A Fluorine in Place of the Ribose 2'Oh


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Mycobacterium Tuberculosis Biotin Ligase Complexed with Bisubstrate Inhibitor 69 That Has A Fluorine in Place of the Ribose 2'Oh within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:16.9 occ:1.00 F8Q A:594301 0.0 16.9 1.0 CAM A:594301 1.4 12.3 1.0 CAL A:594301 2.4 14.8 1.0 CBG A:594301 2.4 10.8 1.0 C8 A:594301 2.8 14.4 1.0 N9 A:594301 2.8 13.3 1.0 OAL A:594301 3.1 18.7 1.0 O A:HOH540 3.2 31.8 1.0 O A:HOH522 3.2 15.1 1.0 O A:HOH481 3.2 19.8 1.0 OD1 A:ASP167 3.2 26.6 1.0 OAX A:594301 3.5 13.0 1.0 CBE A:594301 3.6 13.6 1.0 O A:HOH506 3.8 22.6 1.0 N7 A:594301 4.0 14.4 1.0 CG A:ASP167 4.0 24.2 1.0 C4 A:594301 4.0 10.9 1.0 CB A:ASP167 4.2 22.7 1.0 O A:VAL166 4.3 28.9 1.0 O A:GLY73 4.6 14.4 1.0 C5 A:594301 4.6 9.4 1.0 CAN A:594301 4.8 13.6 1.0 N3 A:594301 5.0 11.3 1.0

Fluorine binding site 2 out of 2 in the Mycobacterium Tuberculosis Biotin Ligase Complexed with Bisubstrate Inhibitor 69 That Has A Fluorine in Place of the Ribose 2'Oh


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Mycobacterium Tuberculosis Biotin Ligase Complexed with Bisubstrate Inhibitor 69 That Has A Fluorine in Place of the Ribose 2'Oh within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:17.7 occ:1.00 F8Q B:594301 0.0 17.7 1.0 CAM B:594301 1.4 18.1 1.0 CAL B:594301 2.4 14.3 1.0 CBG B:594301 2.4 15.2 1.0 C8 B:594301 2.8 14.8 1.0 N9 B:594301 2.8 13.3 1.0 O B:HOH421 3.0 19.8 1.0 OAL B:594301 3.1 14.6 1.0 O B:HOH455 3.1 17.3 1.0 OD1 B:ASP167 3.3 26.9 1.0 O B:HOH447 3.4 24.3 1.0 OAX B:594301 3.6 14.7 1.0 CBE B:594301 3.6 12.5 1.0 O B:VAL166 3.8 23.1 1.0 N7 B:594301 4.0 12.7 1.0 C4 B:594301 4.0 14.8 1.0 CG B:ASP167 4.1 23.5 1.0 CB B:ASP167 4.2 21.5 1.0 C5 B:594301 4.6 17.8 1.0 O B:GLY73 4.8 15.3 1.0 CAN B:594301 4.8 12.9 1.0 C B:VAL166 4.8 20.8 1.0 N3 B:594301 5.0 13.9 1.0

M.R.Bockman, A.S.Kalinda, R.Petrelli, T.De La Mora-Rey, D.Tiwari, F.Liu, S.Dawadi, M.Nandakumar, K.Y.Rhee, D.Schnappinger, B.C.Finzel, C.C.Aldrich. Targeting Mycobacterium Tuberculosis Biotin Protein Ligase (Mtbpl) with Nucleoside-Based Bisubstrate Adenylation Inhibitors. J.Med.Chem. V. 58 7349 2015.
ISSN: ISSN 0022-2623
PubMed: 26299766
DOI: 10.1021/ACS.JMEDCHEM.5B00719