Fluorine in PDB 4ncr: Crystal Structure of M. Tuberculosis DPRE1 in Complex with PBTZ169

The structure of Crystal Structure of M. Tuberculosis DPRE1 in Complex with PBTZ169, PDB code: 4ncr was solved by J.Neres, F.Pojer, S.T.Cole, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.87 / 1.88
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	73.053, 84.999, 81.372, 90.00, 101.10, 90.00
R / Rfree (%)	18.7 / 23.4

The binding sites of Fluorine atom in the Crystal Structure of M. Tuberculosis DPRE1 in Complex with PBTZ169 (pdb code 4ncr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of M. Tuberculosis DPRE1 in Complex with PBTZ169, PDB code: 4ncr:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of M. Tuberculosis DPRE1 in Complex with PBTZ169


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 DPRE1 in Complex with PBTZ169 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:36.9 occ:1.00 FAG A:26J501 0.0 36.9 1.0 CBG A:26J501 1.3 38.1 1.0 FAF A:26J501 2.1 35.7 1.0 FAH A:26J501 2.2 36.0 1.0 CAW A:26J501 2.2 32.8 1.0 CAK A:26J501 2.7 34.5 1.0 C A:GLY133 3.2 22.9 1.0 O A:GLY133 3.3 17.4 1.0 N A:LYS134 3.4 19.6 1.0 CAJ A:26J501 3.4 35.9 1.0 CA A:GLY133 3.6 24.0 1.0 O A:HOH690 3.8 40.8 1.0 CA A:LYS134 3.8 22.2 1.0 CD A:LYS367 3.8 20.0 1.0 CD2 A:HIS132 3.9 18.1 1.0 CBA A:26J501 4.0 34.0 1.0 CG A:LYS134 4.2 34.4 1.0 N A:GLY133 4.3 21.3 1.0 O4 A:FAD502 4.3 23.6 1.0 CG A:LYS367 4.5 20.2 1.0 O A:HIS132 4.5 17.0 1.0 CAX A:26J501 4.6 38.1 1.0 NE2 A:HIS132 4.6 19.6 1.0 C A:HIS132 4.6 18.7 1.0 OAD A:26J501 4.6 34.5 1.0 CB A:LYS134 4.6 25.9 1.0 CBB A:26J501 4.8 34.7 1.0 CAZ A:26J501 4.9 38.0 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of M. Tuberculosis DPRE1 in Complex with PBTZ169


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 DPRE1 in Complex with PBTZ169 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:36.0 occ:1.00 FAH A:26J501 0.0 36.0 1.0 CBG A:26J501 1.3 38.1 1.0 FAG A:26J501 2.2 36.9 1.0 FAF A:26J501 2.2 35.7 1.0 CAW A:26J501 2.3 32.8 1.0 CAK A:26J501 3.0 34.5 1.0 CD A:LYS367 3.3 20.0 1.0 CAJ A:26J501 3.3 35.9 1.0 CG A:LYS367 3.5 20.2 1.0 CB A:LYS367 3.7 22.5 1.0 CB A:SER228 3.7 21.6 1.0 CG1 A:VAL365 3.9 22.8 1.0 CG A:LYS134 4.2 34.4 1.0 CA A:LYS134 4.3 22.2 1.0 CBA A:26J501 4.3 34.0 1.0 CAX A:26J501 4.5 38.1 1.0 N A:LYS134 4.6 19.6 1.0 O A:PHE366 4.6 21.2 1.0 NZ A:LYS134 4.6 54.9 1.0 O A:SER227 4.7 19.5 1.0 CA A:SER228 4.7 17.9 1.0 OG A:SER228 4.7 25.6 1.0 O A:GLY133 4.7 17.4 1.0 CB A:LYS134 4.7 25.9 1.0 C A:GLY133 4.8 22.9 1.0 CE A:LYS367 4.8 21.5 1.0 CBB A:26J501 4.9 34.7 1.0 N A:LYS367 4.9 18.5 1.0 CA A:LYS367 4.9 19.9 1.0 C A:PHE366 4.9 22.3 1.0 ND2 A:ASN385 5.0 26.5 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of M. Tuberculosis DPRE1 in Complex with PBTZ169


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 DPRE1 in Complex with PBTZ169 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:35.7 occ:1.00 FAF A:26J501 0.0 35.7 1.0 CBG A:26J501 1.3 38.1 1.0 FAG A:26J501 2.1 36.9 1.0 FAH A:26J501 2.2 36.0 1.0 CAW A:26J501 2.3 32.8 1.0 CAJ A:26J501 2.7 35.9 1.0 CG A:LYS367 3.4 20.2 1.0 ND2 A:ASN385 3.4 26.5 1.0 CD A:LYS367 3.5 20.0 1.0 CAK A:26J501 3.5 34.5 1.0 CD2 A:HIS132 3.7 18.1 1.0 CE1 A:PHE369 3.8 25.4 1.0 NE2 A:HIS132 4.0 19.6 1.0 CAX A:26J501 4.1 38.1 1.0 CB A:LYS367 4.3 22.5 1.0 CG A:ASN385 4.3 26.2 1.0 CZ A:PHE369 4.3 21.5 1.0 O A:GLY133 4.5 17.4 1.0 NE2 A:GLN336 4.6 20.6 1.0 CBA A:26J501 4.7 34.0 1.0 CD1 A:PHE369 4.8 23.0 1.0 C A:GLY133 4.8 22.9 1.0 CB A:ASN385 5.0 18.8 1.0 CBB A:26J501 5.0 34.7 1.0 CG A:HIS132 5.0 23.1 1.0 CE A:LYS367 5.0 21.5 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of M. Tuberculosis DPRE1 in Complex with PBTZ169


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of M. Tuberculosis DPRE1 in Complex with PBTZ169 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:41.0 occ:1.00 FAG B:26J501 0.0 41.0 1.0 CBG B:26J501 1.3 33.6 1.0 FAF B:26J501 2.1 39.6 1.0 FAH B:26J501 2.1 35.6 1.0 CAW B:26J501 2.3 34.1 1.0 CAK B:26J501 3.1 38.8 1.0 CAJ B:26J501 3.2 38.4 1.0 CD B:LYS367 3.3 22.8 1.0 CG B:LYS367 3.4 22.1 1.0 CB B:LYS367 3.7 22.9 1.0 CG1 B:VAL365 3.8 31.5 1.0 CB B:SER228 3.8 24.6 1.0 CG B:LYS134 4.3 25.2 1.0 CA B:LYS134 4.3 20.2 1.0 CBA B:26J501 4.3 35.2 1.0 CAX B:26J501 4.4 43.3 1.0 O B:PHE366 4.5 26.1 1.0 O B:GLY133 4.7 23.9 1.0 O B:SER227 4.7 18.2 1.0 OG B:SER228 4.7 27.2 1.0 N B:LYS134 4.8 22.4 1.0 C B:PHE366 4.8 24.7 1.0 ND2 B:ASN385 4.8 30.5 1.0 CE B:LYS367 4.8 19.2 1.0 C B:GLY133 4.8 22.7 1.0 CBB B:26J501 4.9 43.2 1.0 CA B:LYS367 4.9 20.4 1.0 CB B:LYS134 4.9 24.0 1.0 N B:LYS367 4.9 24.0 1.0 CA B:SER228 4.9 23.0 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of M. Tuberculosis DPRE1 in Complex with PBTZ169


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of M. Tuberculosis DPRE1 in Complex with PBTZ169 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:35.6 occ:1.00 FAH B:26J501 0.0 35.6 1.0 CBG B:26J501 1.3 33.6 1.0 FAF B:26J501 2.1 39.6 1.0 FAG B:26J501 2.1 41.0 1.0 CAW B:26J501 2.3 34.1 1.0 CAJ B:26J501 2.6 38.4 1.0 ND2 B:ASN385 3.4 30.5 1.0 CAK B:26J501 3.6 38.8 1.0 CG B:LYS367 3.6 22.1 1.0 CD B:LYS367 3.7 22.8 1.0 CD2 B:HIS132 3.7 22.3 1.0 CE1 B:PHE369 3.9 28.1 1.0 CAX B:26J501 4.0 43.3 1.0 NE2 B:HIS132 4.0 25.3 1.0 CG B:ASN385 4.3 25.9 1.0 CZ B:PHE369 4.4 26.6 1.0 O B:GLY133 4.4 23.9 1.0 CB B:LYS367 4.4 22.9 1.0 CBA B:26J501 4.7 35.2 1.0 NE2 B:GLN336 4.8 31.9 1.0 NBE B:26J501 4.8 52.0 1.0 C B:GLY133 4.8 22.7 1.0 CBB B:26J501 4.9 43.2 1.0 CD1 B:PHE369 4.9 25.8 1.0 CG1 B:VAL365 5.0 31.5 1.0 CG B:HIS132 5.0 19.8 1.0 CB B:ASN385 5.0 23.6 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of M. Tuberculosis DPRE1 in Complex with PBTZ169


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of M. Tuberculosis DPRE1 in Complex with PBTZ169 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:39.6 occ:1.00 FAF B:26J501 0.0 39.6 1.0 CBG B:26J501 1.3 33.6 1.0 FAG B:26J501 2.1 41.0 1.0 FAH B:26J501 2.1 35.6 1.0 CAW B:26J501 2.3 34.1 1.0 CAK B:26J501 2.9 38.8 1.0 C B:GLY133 3.0 22.7 1.0 O B:GLY133 3.1 23.9 1.0 N B:LYS134 3.3 22.4 1.0 CAJ B:26J501 3.5 38.4 1.0 CA B:LYS134 3.5 20.2 1.0 CD B:LYS367 3.6 22.8 1.0 CA B:GLY133 3.7 23.3 1.0 CG B:LYS134 4.0 25.2 1.0 O B:HOH657 4.1 41.0 1.0 CD2 B:HIS132 4.1 22.3 1.0 CBA B:26J501 4.3 35.2 1.0 CG B:LYS367 4.3 22.1 1.0 N B:GLY133 4.3 25.4 1.0 CB B:LYS134 4.4 24.0 1.0 CAX B:26J501 4.7 43.3 1.0 C B:LYS134 4.7 19.1 1.0 O B:HIS132 4.7 22.1 1.0 C B:HIS132 4.8 20.9 1.0 CE B:LYS367 4.8 19.2 1.0 NE2 B:HIS132 4.9 25.3 1.0 O4 B:FAD502 4.9 27.9 1.0 CBB B:26J501 5.0 43.2 1.0

V.Makarov, B.Lechartier, M.Zhang, J.Neres, A.M.Van Der Sar, S.A.Raadsen, R.C.Hartkoorn, O.B.Ryabova, A.Vocat, L.A.Decosterd, N.Widmer, T.Buclin, W.Bitter, K.Andries, F.Pojer, P.J.Dyson, S.T.Cole. Towards A New Combination Therapy For Tuberculosis with Next Generation Benzothiazinones. Embo Mol Med V. 6 372 2014.
ISSN: ISSN 1757-4676
PubMed: 24500695
DOI: 10.1002/EMMM.201303575