Fluorine in PDB 5utn: Kaposi'S Sarcoma Herpesvirus Protease in Complex with Allosteric Inhibitor

The structure of Kaposi'S Sarcoma Herpesvirus Protease in Complex with Allosteric Inhibitor, PDB code: 5utn was solved by T.M.Acker, J.Gable, M.-F.Bohn, C.S.Craik, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.71 / 1.80
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	70.356, 95.801, 119.253, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 22.9

The structure of Kaposi'S Sarcoma Herpesvirus Protease in Complex with Allosteric Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Kaposi'S Sarcoma Herpesvirus Protease in Complex with Allosteric Inhibitor (pdb code 5utn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Kaposi'S Sarcoma Herpesvirus Protease in Complex with Allosteric Inhibitor, PDB code: 5utn:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Kaposi'S Sarcoma Herpesvirus Protease in Complex with Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Kaposi'S Sarcoma Herpesvirus Protease in Complex with Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:47.1 occ:1.00 F33 A:8MA201 0.0 47.1 1.0 C30 A:8MA201 1.4 47.0 1.0 H101 A:8MA201 2.3 48.0 1.0 C31 A:8MA201 2.4 36.3 1.0 C29 A:8MA201 2.4 45.0 1.0 H311 A:8MA201 2.6 43.5 1.0 H291 A:8MA201 2.6 54.0 1.0 CD2 A:LEU79 3.2 34.2 1.0 H081 A:8MA201 3.2 37.4 1.0 C10 A:8MA201 3.3 40.0 1.0 H102 A:8MA201 3.6 48.0 1.0 CG A:LEU79 3.6 27.0 1.0 C32 A:8MA201 3.6 43.5 1.0 H092 A:8MA201 3.6 40.7 1.0 C28 A:8MA201 3.7 44.9 1.0 C09 A:8MA201 3.8 33.9 1.0 C08 A:8MA201 4.0 31.2 1.0 H121 A:8MA201 4.1 36.2 1.0 C27 A:8MA201 4.1 29.1 1.0 CD1 A:LEU83 4.2 25.3 1.0 CE1 A:PHE76 4.2 24.8 1.0 C11 A:8MA201 4.3 32.4 1.0 H112 A:8MA201 4.3 38.9 1.0 H321 A:8MA201 4.4 52.2 1.0 H281 A:8MA201 4.4 53.9 1.0 CD1 A:PHE76 4.5 21.6 1.0 CB A:LEU79 4.5 25.9 1.0 C12 A:8MA201 4.6 30.2 1.0 H071 A:8MA201 4.7 27.4 1.0 CZ A:PHE189 4.7 22.4 1.0 CD1 A:LEU79 4.8 25.9 1.0 H091 A:8MA201 4.8 40.7 1.0 C13 A:8MA201 4.9 23.1 1.0 N A:ALA80 5.0 23.4 1.0 C07 A:8MA201 5.0 22.9 1.0

Fluorine binding site 2 out of 3 in the Kaposi'S Sarcoma Herpesvirus Protease in Complex with Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Kaposi'S Sarcoma Herpesvirus Protease in Complex with Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:28.4 occ:1.00 F33 B:8MA201 0.0 28.4 1.0 C30 B:8MA201 1.4 24.1 1.0 C31 B:8MA201 2.4 24.8 1.0 C29 B:8MA201 2.4 24.8 1.0 H311 B:8MA201 2.5 29.8 1.0 H291 B:8MA201 2.6 29.7 1.0 CE1 B:PHE189 3.2 28.3 1.0 CG1 B:ILE44 3.4 16.7 1.0 CE1 B:PHE76 3.5 19.6 1.0 CZ B:PHE189 3.6 26.3 1.0 C32 B:8MA201 3.6 24.6 1.0 C28 B:8MA201 3.6 23.4 1.0 CD1 B:PHE76 3.7 22.0 1.0 CG2 B:ILE44 3.9 17.8 1.0 CB B:ILE44 4.0 21.1 1.0 H101 B:8MA201 4.0 35.9 1.0 H102 B:8MA201 4.1 35.9 1.0 C27 B:8MA201 4.1 20.0 1.0 CD1 B:ILE44 4.3 18.0 1.0 H321 B:8MA201 4.4 29.5 1.0 H281 B:8MA201 4.4 28.1 1.0 CD1 B:PHE189 4.5 26.6 1.0 C10 B:8MA201 4.5 29.9 1.0 CZ B:PHE76 4.8 16.3 1.0 H111 B:8MA202 4.8 30.5 1.0 CE2 B:PHE189 5.0 26.1 1.0 CG B:PHE76 5.0 18.6 1.0 H092 B:8MA201 5.0 32.9 1.0

Fluorine binding site 3 out of 3 in the Kaposi'S Sarcoma Herpesvirus Protease in Complex with Allosteric Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Kaposi'S Sarcoma Herpesvirus Protease in Complex with Allosteric Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F202 b:53.5 occ:1.00 F33 B:8MA202 0.0 53.5 1.0 C30 B:8MA202 1.4 43.4 1.0 C29 B:8MA202 2.4 40.9 1.0 C31 B:8MA202 2.4 41.5 1.0 H291 B:8MA202 2.6 49.1 1.0 H311 B:8MA202 2.6 49.8 1.0 C28 B:8MA202 3.6 36.8 1.0 C32 B:8MA202 3.7 42.1 1.0 C27 B:8MA202 4.1 31.2 1.0 H281 B:8MA202 4.4 44.1 1.0 H321 B:8MA202 4.4 50.5 1.0

T.M.Acker, C.S.Craik, M.-F.Bohn. Kaposi'S Sarcoma Herpesvirus Protease in Complex with Allosteric Inhibitor To Be Published.