Fluorine in PDB 5v5e: Room Temperature (280K) Crystal Structure of Kaposi'S Sarcoma- Associated Herpesvirus Protease in Complex with Allosteric Inhibitor (Compound 733)

The structure of Room Temperature (280K) Crystal Structure of Kaposi'S Sarcoma- Associated Herpesvirus Protease in Complex with Allosteric Inhibitor (Compound 733), PDB code: 5v5e was solved by M.C.Thompson, T.M.Acker, J.S.Fraser, C.S.Craik, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.16 / 2.30
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	73.400, 96.840, 119.080, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 23

The binding sites of Fluorine atom in the Room Temperature (280K) Crystal Structure of Kaposi'S Sarcoma- Associated Herpesvirus Protease in Complex with Allosteric Inhibitor (Compound 733) (pdb code 5v5e). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where determined in the Room Temperature (280K) Crystal Structure of Kaposi'S Sarcoma- Associated Herpesvirus Protease in Complex with Allosteric Inhibitor (Compound 733), PDB code: 5v5e:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Fluorine binding site 1 out of 9 in the Room Temperature (280K) Crystal Structure of Kaposi'S Sarcoma- Associated Herpesvirus Protease in Complex with Allosteric Inhibitor (Compound 733)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Room Temperature (280K) Crystal Structure of Kaposi'S Sarcoma- Associated Herpesvirus Protease in Complex with Allosteric Inhibitor (Compound 733) within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:0.6 occ:1.00 F35 A:8N4201 0.0 0.6 1.0 C34 A:8N4201 1.3 0.1 1.0 F36 A:8N4201 2.2 0.0 1.0 F37 A:8N4201 2.2 0.4 1.0 O33 A:8N4201 2.3 94.3 1.0 C31 A:8N4201 2.6 84.8 1.0 HD2 A:PRO192 2.7 85.1 1.0 HD21 A:LEU79 2.9 55.2 1.0 C32 A:8N4201 3.0 76.8 1.0 H26 A:8N4201 3.0 92.2 1.0 HD23 A:LEU79 3.3 55.2 1.0 HG2 A:PRO192 3.3 86.1 1.0 C30 A:8N4201 3.4 82.6 1.0 CD A:PRO192 3.4 70.9 1.0 CD2 A:LEU79 3.5 46.0 1.0 HZ A:PHE189 3.6 62.5 1.0 HG3 A:PRO192 3.6 86.1 1.0 HD3 A:PRO192 3.6 85.1 1.0 CG A:PRO192 3.6 71.8 1.0 H25 A:8N4201 3.7 99.2 1.0 HD21 A:LEU193 3.9 0.0 1.0 HD22 A:LEU79 4.0 55.2 1.0 C27 A:8N4201 4.1 70.4 1.0 C29 A:8N4201 4.4 78.3 1.0 HG A:LEU193 4.4 0.1 1.0 CZ A:PHE189 4.5 52.1 1.0 HA A:SER191 4.5 79.4 1.0 HD23 A:LEU193 4.5 0.0 1.0 CD2 A:LEU193 4.6 0.8 1.0 C28 A:8N4201 4.6 73.7 1.0 HG A:LEU79 4.6 54.8 1.0 HE2 A:PHE189 4.6 61.7 1.0 H4 A:8N4201 4.6 61.5 1.0 N A:PRO192 4.7 70.5 1.0 CG A:LEU79 4.7 45.7 1.0 H20 A:8N4201 4.8 50.9 1.0 HD11 A:LEU83 4.9 44.0 1.0 OG A:SER191 5.0 74.0 1.0

Fluorine binding site 2 out of 9 in the Room Temperature (280K) Crystal Structure of Kaposi'S Sarcoma- Associated Herpesvirus Protease in Complex with Allosteric Inhibitor (Compound 733)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Room Temperature (280K) Crystal Structure of Kaposi'S Sarcoma- Associated Herpesvirus Protease in Complex with Allosteric Inhibitor (Compound 733) within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:0.0 occ:1.00 F36 A:8N4201 0.0 0.0 1.0 C34 A:8N4201 1.3 0.1 1.0 F35 A:8N4201 2.2 0.6 1.0 F37 A:8N4201 2.2 0.4 1.0 O33 A:8N4201 2.2 94.3 1.0 HD21 A:LEU79 2.7 55.2 1.0 HD11 A:LEU83 3.0 44.0 1.0 HD23 A:LEU79 3.1 55.2 1.0 CD2 A:LEU79 3.3 46.0 1.0 HG A:LEU79 3.3 54.8 1.0 H4 A:8N4201 3.4 61.5 1.0 HD12 A:LEU83 3.5 44.0 1.0 C31 A:8N4201 3.5 84.8 1.0 H16 A:8N4201 3.5 64.2 1.0 CD1 A:LEU83 3.6 36.7 1.0 CG A:LEU79 3.8 45.7 1.0 HD13 A:LEU83 3.9 44.0 1.0 H26 A:8N4201 4.0 92.2 1.0 HD22 A:LEU79 4.2 55.2 1.0 C32 A:8N4201 4.2 76.8 1.0 HD11 A:LEU79 4.2 56.0 1.0 C13 A:8N4201 4.3 51.2 1.0 H14 A:8N4201 4.3 62.8 1.0 H25 A:8N4201 4.4 99.2 1.0 C30 A:8N4201 4.4 82.6 1.0 C11 A:8N4201 4.4 53.5 1.0 HD21 A:LEU193 4.5 0.0 1.0 H18 A:8N4201 4.6 63.4 1.0 HZ A:PHE189 4.6 62.5 1.0 CD1 A:LEU79 4.6 46.7 1.0 HD2 A:PRO192 4.7 85.1 1.0 C12 A:8N4201 4.7 52.9 1.0 H3 A:8N4201 4.8 61.5 1.0 HE1 A:PHE76 4.8 38.0 1.0 HB3 A:LEU79 4.9 50.3 1.0 H11 A:8N4201 4.9 51.6 1.0 HD11 A:LEU193 4.9 0.6 1.0 CG A:LEU83 5.0 33.5 1.0

Fluorine binding site 3 out of 9 in the Room Temperature (280K) Crystal Structure of Kaposi'S Sarcoma- Associated Herpesvirus Protease in Complex with Allosteric Inhibitor (Compound 733)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Room Temperature (280K) Crystal Structure of Kaposi'S Sarcoma- Associated Herpesvirus Protease in Complex with Allosteric Inhibitor (Compound 733) within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:0.4 occ:1.00 F37 A:8N4201 0.0 0.4 1.0 C34 A:8N4201 1.3 0.1 1.0 F36 A:8N4201 2.2 0.0 1.0 F35 A:8N4201 2.2 0.6 1.0 O33 A:8N4201 2.2 94.3 1.0 HD23 A:LEU79 2.4 55.2 1.0 HZ A:PHE189 2.6 62.5 1.0 H25 A:8N4201 2.8 99.2 1.0 C31 A:8N4201 3.0 84.8 1.0 HD21 A:LEU79 3.1 55.2 1.0 CD2 A:LEU79 3.2 46.0 1.0 C30 A:8N4201 3.2 82.6 1.0 HD1 A:PHE76 3.3 38.2 1.0 HE1 A:PHE76 3.4 38.0 1.0 CZ A:PHE189 3.4 52.1 1.0 H4 A:8N4201 3.7 61.5 1.0 HE2 A:PHE189 3.8 61.7 1.0 HD22 A:LEU79 3.8 55.2 1.0 HG A:LEU79 3.9 54.8 1.0 CD1 A:PHE76 4.0 31.9 1.0 CE1 A:PHE76 4.0 31.7 1.0 CE2 A:PHE189 4.0 51.4 1.0 HD2 A:PRO192 4.1 85.1 1.0 CG A:LEU79 4.1 45.7 1.0 C32 A:8N4201 4.1 76.8 1.0 HB3 A:LEU79 4.3 50.3 1.0 H26 A:8N4201 4.4 92.2 1.0 C29 A:8N4201 4.5 78.3 1.0 CE1 A:PHE189 4.5 51.1 1.0 HE1 A:PHE189 4.5 61.3 1.0 HD3 A:PRO192 4.6 85.1 1.0 C13 A:8N4201 4.6 51.2 1.0 H3 A:8N4201 4.6 61.5 1.0 CD A:PRO192 4.7 70.9 1.0 HA A:PHE76 4.8 43.5 1.0 CB A:LEU79 4.8 42.0 1.0 HA A:SER191 4.8 79.4 1.0 H18 A:8N4201 4.9 63.4 1.0 H16 A:8N4201 4.9 64.2 1.0 H11 A:8N4201 4.9 51.6 1.0 HD13 A:ILE44 4.9 51.5 1.0 HD11 A:LEU83 4.9 44.0 1.0 H24 A:8N4201 4.9 93.9 1.0

Fluorine binding site 4 out of 9 in the Room Temperature (280K) Crystal Structure of Kaposi'S Sarcoma- Associated Herpesvirus Protease in Complex with Allosteric Inhibitor (Compound 733)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Room Temperature (280K) Crystal Structure of Kaposi'S Sarcoma- Associated Herpesvirus Protease in Complex with Allosteric Inhibitor (Compound 733) within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:48.3 occ:1.00 F35 B:8N4201 0.0 48.3 1.0 C34 B:8N4201 1.3 47.6 1.0 F36 B:8N4201 2.2 48.5 1.0 F37 B:8N4201 2.2 49.3 1.0 O33 B:8N4201 2.2 43.1 1.0 HG21 B:THR50 2.7 46.5 1.0 HG21 B:ILE44 2.8 32.8 0.6 HB B:ILE44 2.9 35.0 0.4 H9 B:8N4202 2.9 89.0 1.0 HB B:ILE44 3.0 34.8 0.6 H10 B:8N4202 3.0 88.3 1.0 HD12 B:LEU47 3.1 44.2 1.0 HG21 B:ILE44 3.1 32.8 0.4 HG22 B:ILE44 3.3 32.8 0.6 CG2 B:ILE44 3.4 27.3 0.6 HD12 B:ILE44 3.5 35.1 0.6 CG2 B:THR50 3.5 38.8 1.0 C31 B:8N4201 3.5 37.5 1.0 HG22 B:THR50 3.5 46.5 1.0 HG22 B:ILE44 3.5 32.8 0.4 CG2 B:ILE44 3.6 27.4 0.4 C02 B:8N4202 3.6 74.2 1.0 CB B:ILE44 3.6 29.1 0.4 CB B:ILE44 3.6 29.0 0.6 C03 B:8N4202 3.6 73.6 1.0 HD13 B:ILE44 3.6 35.1 0.6 HB B:THR50 3.8 49.1 1.0 HG13 B:ILE44 3.9 33.6 0.4 CD1 B:ILE44 4.0 29.3 0.6 CD1 B:LEU47 4.0 36.8 1.0 H25 B:8N4201 4.1 43.7 1.0 CB B:THR50 4.2 41.0 1.0 HG23 B:THR50 4.2 46.5 1.0 HD13 B:LEU47 4.2 44.2 1.0 HE1 B:PHE189 4.2 53.5 1.0 C30 B:8N4201 4.3 36.5 1.0 HD11 B:LEU47 4.3 44.2 1.0 HG23 B:ILE44 4.3 32.8 0.6 CG1 B:ILE44 4.3 28.0 0.4 H26 B:8N4201 4.3 44.1 1.0 C32 B:8N4201 4.4 36.8 1.0 CG1 B:ILE44 4.4 27.6 0.6 O B:ILE44 4.4 34.4 0.4 O B:ILE44 4.5 34.2 0.6 HB2 B:LEU47 4.5 51.3 1.0 HG23 B:ILE44 4.5 32.8 0.4 HG3 B:PRO192 4.6 59.8 1.0 HG12 B:ILE44 4.6 33.6 0.4 OG1 B:THR50 4.7 44.0 1.0 HD11 B:ILE44 4.8 35.1 0.6 CA B:ILE44 4.8 30.0 0.4 CA B:ILE44 4.8 29.7 0.6 C01 B:8N4202 4.9 72.3 1.0 C B:ILE44 4.9 33.8 0.4 C B:ILE44 4.9 34.0 0.6 HG13 B:ILE44 4.9 33.1 0.6 HB2 B:GLU45 4.9 45.4 1.0 C04 B:8N4202 5.0 70.8 1.0

Fluorine binding site 5 out of 9 in the Room Temperature (280K) Crystal Structure of Kaposi'S Sarcoma- Associated Herpesvirus Protease in Complex with Allosteric Inhibitor (Compound 733)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Room Temperature (280K) Crystal Structure of Kaposi'S Sarcoma- Associated Herpesvirus Protease in Complex with Allosteric Inhibitor (Compound 733) within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:48.5 occ:1.00 F36 B:8N4201 0.0 48.5 1.0 C34 B:8N4201 1.3 47.6 1.0 F37 B:8N4201 2.2 49.3 1.0 F35 B:8N4201 2.2 48.3 1.0 O33 B:8N4201 2.2 43.1 1.0 C31 B:8N4201 2.6 37.5 1.0 HE1 B:PHE189 2.7 53.5 1.0 C30 B:8N4201 3.1 36.5 1.0 HD3 B:PRO192 3.1 58.5 1.0 H25 B:8N4201 3.1 43.7 1.0 HG3 B:PRO192 3.2 59.8 1.0 HG22 B:THR50 3.3 46.5 1.0 C32 B:8N4201 3.4 36.8 1.0 CE1 B:PHE189 3.5 44.6 1.0 HG21 B:THR50 3.5 46.5 1.0 HD12 B:ILE44 3.5 35.1 0.6 H26 B:8N4201 3.7 44.1 1.0 CD B:PRO192 3.8 48.8 1.0 CG2 B:THR50 3.9 38.8 1.0 CG B:PRO192 3.9 49.8 1.0 HD13 B:ILE44 3.9 35.1 0.6 HZ B:PHE189 4.0 55.4 1.0 HD2 B:PRO192 4.0 58.5 1.0 C29 B:8N4201 4.2 37.3 1.0 CZ B:PHE189 4.2 46.2 1.0 HB B:THR50 4.2 49.1 1.0 CD1 B:ILE44 4.2 29.3 0.6 HG21 B:ILE44 4.3 32.8 0.6 HG13 B:ILE44 4.4 33.6 0.4 HG21 B:ILE44 4.4 32.8 0.4 HB B:ILE44 4.4 35.0 0.4 C27 B:8N4201 4.4 35.3 1.0 HB B:ILE44 4.4 34.8 0.6 HD1 B:PHE189 4.5 50.2 1.0 CD1 B:PHE189 4.5 41.9 1.0 HG2 B:PRO192 4.5 59.8 1.0 H10 B:8N4202 4.6 88.3 1.0 CB B:THR50 4.6 41.0 1.0 HB3 B:PRO192 4.6 60.6 1.0 HG23 B:THR50 4.7 46.5 1.0 C28 B:8N4201 4.7 37.1 1.0 H9 B:8N4202 4.7 89.0 1.0 H24 B:8N4201 4.8 44.7 1.0 HD11 B:ILE44 4.8 35.1 0.6 HD12 B:LEU47 4.8 44.2 1.0 CB B:PRO192 4.9 50.5 1.0 HA B:SER191 4.9 62.2 1.0 O B:VAL190 5.0 44.6 1.0 CG2 B:ILE44 5.0 27.3 0.6

Fluorine binding site 6 out of 9 in the Room Temperature (280K) Crystal Structure of Kaposi'S Sarcoma- Associated Herpesvirus Protease in Complex with Allosteric Inhibitor (Compound 733)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Room Temperature (280K) Crystal Structure of Kaposi'S Sarcoma- Associated Herpesvirus Protease in Complex with Allosteric Inhibitor (Compound 733) within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:49.3 occ:1.00 F37 B:8N4201 0.0 49.3 1.0 C34 B:8N4201 1.3 47.6 1.0 F36 B:8N4201 2.2 48.5 1.0 F35 B:8N4201 2.2 48.3 1.0 O33 B:8N4201 2.2 43.1 1.0 H26 B:8N4201 2.7 44.1 1.0 HG3 B:PRO192 2.8 59.8 1.0 C31 B:8N4201 3.0 37.5 1.0 C32 B:8N4201 3.1 36.8 1.0 H9 B:8N4202 3.3 89.0 1.0 H10 B:8N4202 3.3 88.3 1.0 CG B:PRO192 3.7 49.8 1.0 C02 B:8N4202 3.8 74.2 1.0 C03 B:8N4202 3.8 73.6 1.0 HD3 B:PRO192 4.0 58.5 1.0 C30 B:8N4201 4.1 36.5 1.0 HD12 B:LEU47 4.1 44.2 1.0 HG2 B:PRO192 4.2 59.8 1.0 HG21 B:THR50 4.2 46.5 1.0 HB3 B:PRO192 4.3 60.6 1.0 H18 B:8N4202 4.4 85.7 1.0 C27 B:8N4201 4.4 35.3 1.0 CD B:PRO192 4.4 48.8 1.0 HG21 B:ILE44 4.5 32.8 0.6 H25 B:8N4201 4.5 43.7 1.0 CB B:PRO192 4.5 50.5 1.0 H13 B:8N4202 4.6 80.6 1.0 HG22 B:THR50 4.7 46.5 1.0 HG21 B:ILE44 4.7 32.8 0.4 HD2 B:PRO192 4.7 58.5 1.0 H4 B:8N4202 4.7 82.0 1.0 CD1 B:LEU47 4.8 36.8 1.0 HD13 B:LEU47 4.8 44.2 1.0 HD11 B:LEU47 4.8 44.2 1.0 HE1 B:PHE189 4.8 53.5 1.0 HB2 B:PRO192 4.9 60.6 1.0 C01 B:8N4202 4.9 72.3 1.0 C04 B:8N4202 4.9 70.8 1.0 CG2 B:THR50 4.9 38.8 1.0

Fluorine binding site 7 out of 9 in the Room Temperature (280K) Crystal Structure of Kaposi'S Sarcoma- Associated Herpesvirus Protease in Complex with Allosteric Inhibitor (Compound 733)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Room Temperature (280K) Crystal Structure of Kaposi'S Sarcoma- Associated Herpesvirus Protease in Complex with Allosteric Inhibitor (Compound 733) within 5.0Å range: probe atom residue distance (Å) B Occ B:F202 b:71.1 occ:1.00 F35 B:8N4202 0.0 71.1 1.0 C34 B:8N4202 1.3 70.2 1.0 F36 B:8N4202 2.2 71.5 1.0 F37 B:8N4202 2.2 71.1 1.0 O33 B:8N4202 2.2 64.6 1.0 C31 B:8N4202 3.5 56.5 1.0 H25 B:8N4202 4.2 62.0 1.0 H26 B:8N4202 4.3 65.0 1.0 C30 B:8N4202 4.3 51.7 1.0 C32 B:8N4202 4.4 54.1 1.0 H19 B:8N4202 4.6 85.7 1.0

Fluorine binding site 8 out of 9 in the Room Temperature (280K) Crystal Structure of Kaposi'S Sarcoma- Associated Herpesvirus Protease in Complex with Allosteric Inhibitor (Compound 733)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Room Temperature (280K) Crystal Structure of Kaposi'S Sarcoma- Associated Herpesvirus Protease in Complex with Allosteric Inhibitor (Compound 733) within 5.0Å range: probe atom residue distance (Å) B Occ B:F202 b:71.5 occ:1.00 F36 B:8N4202 0.0 71.5 1.0 C34 B:8N4202 1.3 70.2 1.0 F35 B:8N4202 2.2 71.1 1.0 F37 B:8N4202 2.2 71.1 1.0 O33 B:8N4202 2.2 64.6 1.0 H19 B:8N4202 2.5 85.7 1.0 H25 B:8N4202 2.7 62.0 1.0 C31 B:8N4202 2.8 56.5 1.0 C30 B:8N4202 3.0 51.7 1.0 C12 B:8N4202 3.3 71.4 1.0 H4 B:8N4202 3.5 82.0 1.0 H3 B:8N4202 3.5 82.0 1.0 C13 B:8N4202 3.6 68.3 1.0 H18 B:8N4202 3.7 85.7 1.0 C32 B:8N4202 4.0 54.1 1.0 C29 B:8N4202 4.2 47.8 1.0 H26 B:8N4202 4.4 65.0 1.0 H16 B:8N4202 4.4 88.2 1.0 C11 B:8N4202 4.5 73.5 1.0 H24 B:8N4202 4.7 57.3 1.0 H2 B:8N4202 4.8 87.0 1.0 C27 B:8N4202 5.0 52.4 1.0

Fluorine binding site 9 out of 9 in the Room Temperature (280K) Crystal Structure of Kaposi'S Sarcoma- Associated Herpesvirus Protease in Complex with Allosteric Inhibitor (Compound 733)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Room Temperature (280K) Crystal Structure of Kaposi'S Sarcoma- Associated Herpesvirus Protease in Complex with Allosteric Inhibitor (Compound 733) within 5.0Å range: probe atom residue distance (Å) B Occ B:F202 b:71.1 occ:1.00 F37 B:8N4202 0.0 71.1 1.0 C34 B:8N4202 1.3 70.2 1.0 F35 B:8N4202 2.2 71.1 1.0 F36 B:8N4202 2.2 71.5 1.0 O33 B:8N4202 2.3 64.6 1.0 C31 B:8N4202 2.7 56.5 1.0 H26 B:8N4202 3.1 65.0 1.0 C32 B:8N4202 3.2 54.1 1.0 H4 B:8N4202 3.5 82.0 1.0 C30 B:8N4202 3.7 51.7 1.0 H25 B:8N4202 3.9 62.0 1.0 C14 B:8N4202 3.9 64.5 1.0 H3 B:8N4202 4.0 82.0 1.0 H19 B:8N4202 4.0 85.7 1.0 C06 B:8N4202 4.0 69.0 1.0 C13 B:8N4202 4.1 68.3 1.0 N16 B:8N4202 4.2 58.5 1.0 O15 B:8N4202 4.2 65.2 1.0 N05 B:8N4202 4.3 69.9 1.0 C27 B:8N4202 4.3 52.4 1.0 H20 B:8N4202 4.3 70.2 1.0 C01 B:8N4202 4.5 72.3 1.0 C12 B:8N4202 4.5 71.4 1.0 C29 B:8N4202 4.6 47.8 1.0 H8 B:8N4202 4.7 86.8 1.0 H18 B:8N4202 4.8 85.7 1.0 C17 B:8N4202 4.9 57.0 1.0 C28 B:8N4202 4.9 47.8 1.0 C04 B:8N4202 5.0 70.8 1.0

T.M.Acker, J.E.Gable, M.F.Bohn, P.Jaishankar, M.C.Thompson, J.S.Fraser, A.R.Renslo, C.S.Craik. Allosteric Inhibitors, Crystallography, and Comparative Analysis Reveal Network of Coordinated Movement Across Human Herpesvirus Proteases. J. Am. Chem. Soc. V. 139 11650 2017.
ISSN: ESSN 1520-5126
PubMed: 28759216
DOI: 10.1021/JACS.7B04030