Fluorine in PDB 4wpy: Racemic Crystal Structure of RV1738 From Mycobacterium Tuberculosis (Form-II)

The structure of Racemic Crystal Structure of RV1738 From Mycobacterium Tuberculosis (Form-II), PDB code: 4wpy was solved by R.D.Bunker, K.Mandal, S.B.H.Kent, E.N.Baker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.35 / 1.50
Space group	C 1 2/c 1
Cell size a, b, c (Å), α, β, γ (°)	80.402, 43.989, 58.437, 90.00, 118.44, 90.00
R / Rfree (%)	22.8 / 25.3

The binding sites of Fluorine atom in the Racemic Crystal Structure of RV1738 From Mycobacterium Tuberculosis (Form-II) (pdb code 4wpy). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Racemic Crystal Structure of RV1738 From Mycobacterium Tuberculosis (Form-II), PDB code: 4wpy:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Racemic Crystal Structure of RV1738 From Mycobacterium Tuberculosis (Form-II)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Racemic Crystal Structure of RV1738 From Mycobacterium Tuberculosis (Form-II) within 5.0Å range: probe atom residue distance (Å) B Occ A:F101 b:50.7 occ:1.00 F1 A:TFA101 0.0 50.7 1.0 C2 A:TFA101 1.4 50.8 1.0 F2 A:TFA101 2.2 51.5 1.0 F3 A:TFA101 2.2 53.5 1.0 C1 A:TFA101 2.3 47.2 1.0 O A:TFA101 2.6 46.3 1.0 HD13 A:LEU44 2.7 40.9 1.0 O A:HOH236 3.1 34.9 1.0 HD12 A:LEU44 3.4 40.9 1.0 CD1 A:LEU44 3.4 34.1 1.0 OXT A:TFA101 3.5 42.3 1.0 HD11 A:LEU44 3.6 40.9 1.0 O A:HOH207 4.3 54.9 1.0 HH21 A:ARG46 4.4 47.7 1.0 HD11 A:LEU25 4.6 36.2 1.0 HB3 A:LEU44 4.6 30.8 1.0 HD13 A:LEU25 4.7 36.2 1.0 CG A:LEU44 4.7 32.3 1.0 HB2 A:LEU44 4.8 30.8 1.0 HD22 A:LEU44 4.9 43.0 1.0 HD21 A:LEU25 4.9 39.6 1.0 HD22 A:LEU25 5.0 39.6 1.0 CB A:LEU44 5.0 25.7 1.0

Fluorine binding site 2 out of 3 in the Racemic Crystal Structure of RV1738 From Mycobacterium Tuberculosis (Form-II)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Racemic Crystal Structure of RV1738 From Mycobacterium Tuberculosis (Form-II) within 5.0Å range: probe atom residue distance (Å) B Occ A:F101 b:51.5 occ:1.00 F2 A:TFA101 0.0 51.5 1.0 C2 A:TFA101 1.4 50.8 1.0 F3 A:TFA101 2.2 53.5 1.0 F1 A:TFA101 2.2 50.7 1.0 C1 A:TFA101 2.4 47.2 1.0 HD13 A:LEU44 2.6 40.9 1.0 OXT A:TFA101 3.0 42.3 1.0 HD12 A:LEU44 3.0 40.9 1.0 O A:TFA101 3.2 46.3 1.0 HB3 A:LEU44 3.2 30.8 1.0 CD1 A:LEU44 3.2 34.1 1.0 HB2 A:LEU44 3.3 30.8 1.0 CB A:LEU44 3.7 25.7 1.0 HD11 A:LEU25 3.8 36.2 1.0 HD11 A:LEU44 4.0 40.9 1.0 HD13 A:LEU25 4.0 36.2 1.0 CG A:LEU44 4.1 32.3 1.0 CD1 A:LEU25 4.3 30.2 1.0 HD22 A:LEU44 4.5 43.0 1.0 HB2 A:ARG46 4.5 33.8 1.0 HE A:ARG46 4.6 44.5 1.0 O A:HOH244 4.6 44.6 1.0 HD12 A:LEU25 4.7 36.2 1.0 O A:HOH236 4.8 34.9 1.0 HG A:LEU44 4.8 38.8 1.0 HH21 A:ARG46 4.9 47.7 1.0 CD2 A:LEU44 4.9 35.8 1.0

Fluorine binding site 3 out of 3 in the Racemic Crystal Structure of RV1738 From Mycobacterium Tuberculosis (Form-II)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Racemic Crystal Structure of RV1738 From Mycobacterium Tuberculosis (Form-II) within 5.0Å range: probe atom residue distance (Å) B Occ A:F101 b:53.5 occ:1.00 F3 A:TFA101 0.0 53.5 1.0 C2 A:TFA101 1.4 50.8 1.0 F2 A:TFA101 2.2 51.5 1.0 F1 A:TFA101 2.2 50.7 1.0 C1 A:TFA101 2.4 47.2 1.0 OXT A:TFA101 2.8 42.3 1.0 O A:TFA101 3.4 46.3 1.0 O A:HOH244 4.1 44.6 1.0 HD13 A:LEU44 4.3 40.9 1.0 HD12 A:LEU44 4.5 40.9 1.0 HE A:ARG46 4.7 44.5 1.0 CD1 A:LEU44 4.9 34.1 1.0

R.D.Bunker, K.Mandal, G.Bashiri, J.Chaston, B.Pentelute, J.S.Lott, S.B.H.Kent, E.N.Baker. A Functional Role of RV1738 in Mycobacterium Tuberculosis Persistence Suggested By Racemic Protein Crystallography Proc.Natl.Acad.Sci.Usa 2015.
ISSN: ESSN 1091-6490
DOI: 10.1073/PNAS.1422387112