Fluorine in PDB 2wv2: X-Ray Structure of CYP51 From the Human Pathogen Trypanosoma Brucei in Complex with Fluconazole

All present enzymatic activity of X-Ray Structure of CYP51 From the Human Pathogen Trypanosoma Brucei in Complex with Fluconazole:
1.14.13.70;

The structure of X-Ray Structure of CYP51 From the Human Pathogen Trypanosoma Brucei in Complex with Fluconazole, PDB code: 2wv2 was solved by C.-K.Chen, S.S.F.Leung, C.Guilbert, M.Jacobson, J.H.Mckerrow, L.M.Podust, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	92.06 / 2.70
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	106.179, 106.179, 99.730, 90.00, 90.00, 120.00
R / Rfree (%)	21 / 27.4

The structure of X-Ray Structure of CYP51 From the Human Pathogen Trypanosoma Brucei in Complex with Fluconazole also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Fluorine atom in the X-Ray Structure of CYP51 From the Human Pathogen Trypanosoma Brucei in Complex with Fluconazole (pdb code 2wv2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the X-Ray Structure of CYP51 From the Human Pathogen Trypanosoma Brucei in Complex with Fluconazole, PDB code: 2wv2:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the X-Ray Structure of CYP51 From the Human Pathogen Trypanosoma Brucei in Complex with Fluconazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Structure of CYP51 From the Human Pathogen Trypanosoma Brucei in Complex with Fluconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:75.2 occ:1.00 F1 A:TPF1 0.0 75.2 1.0 C11 A:TPF1 1.4 66.4 1.0 C12 A:TPF1 2.3 62.1 1.0 C10 A:TPF1 2.4 65.2 1.0 CMD A:HEM1450 3.4 58.6 1.0 C13 A:TPF1 3.5 66.7 1.0 C9 A:TPF1 3.8 62.7 1.0 CB A:ALA287 3.9 39.8 1.0 C8 A:TPF1 4.1 63.5 1.0 C2D A:HEM1450 4.2 54.8 1.0 CZ A:PHE110 4.2 49.8 1.0 CE2 A:PHE110 4.2 48.9 1.0 CE2 A:TYR116 4.3 58.8 1.0 CD2 A:LEU127 4.3 35.3 1.0 CA A:ALA287 4.6 39.5 1.0 OH A:TYR116 4.7 60.9 1.0 F2 A:TPF1 4.7 74.3 1.0 C3D A:HEM1450 4.8 56.3 1.0 CAD A:HEM1450 4.8 60.0 1.0 CB A:ALA115 4.9 45.1 1.0 CZ A:TYR116 4.9 58.4 1.0 O A:ALA287 4.9 38.6 1.0 C A:ALA287 4.9 39.3 1.0 CE1 A:PHE110 5.0 49.9 1.0

Fluorine binding site 2 out of 2 in the X-Ray Structure of CYP51 From the Human Pathogen Trypanosoma Brucei in Complex with Fluconazole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Structure of CYP51 From the Human Pathogen Trypanosoma Brucei in Complex with Fluconazole within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:74.3 occ:1.00 F2 A:TPF1 0.0 74.3 1.0 C13 A:TPF1 1.4 66.7 1.0 O A:TPF1 2.1 65.4 1.0 C8 A:TPF1 2.4 63.5 1.0 C12 A:TPF1 2.4 62.1 1.0 C1 A:TPF1 2.5 68.6 1.0 OH A:TYR103 2.6 61.7 1.0 C5 A:TPF1 3.1 71.5 1.0 CE2 A:TYR103 3.1 57.3 1.0 CZ A:TYR103 3.1 60.3 1.0 C11 A:TPF1 3.6 66.4 1.0 C9 A:TPF1 3.7 62.7 1.0 C3 A:TPF1 3.8 65.3 1.0 OH A:TYR116 3.8 60.9 1.0 C2 A:TPF1 3.9 67.8 1.0 C10 A:TPF1 4.1 65.2 1.0 N4 A:TPF1 4.1 80.0 1.0 N1 A:TPF1 4.2 65.8 1.0 CD2 A:TYR103 4.3 52.6 1.0 CAD A:HEM1450 4.3 60.0 1.0 CBA A:HEM1450 4.3 58.3 1.0 CE1 A:TYR103 4.4 56.8 1.0 CE2 A:TYR116 4.4 58.8 1.0 C6 A:TPF1 4.4 82.5 1.0 CZ A:TYR116 4.5 58.4 1.0 C3D A:HEM1450 4.5 56.3 1.0 O2A A:HEM1450 4.6 60.6 1.0 C4D A:HEM1450 4.7 54.3 1.0 CHA A:HEM1450 4.7 54.9 1.0 F1 A:TPF1 4.7 75.2 1.0 CGA A:HEM1450 5.0 62.9 1.0

C.-K.Chen, S.S.F.Leung, C.Guilbert, M.Jacobson, J.H.Mckerrow, L.M.Podust. Structural Characterization of CYP51 From Trypanosoma Cruzi and Trypanosoma Brucei Bound to the Antifungal Drugs Posaconazole and Fluconazole Plos Negl Trop Dis V. 4 E651 2010.
ISSN: ISSN 1935-2727
PubMed: 20386598
DOI: 10.1371/JOURNAL.PNTD.0000651