Fluorine in PDB 5ivt: Crystal Structure of Hiv Protease Complexed with [(1S)-1-[(S)-(4- Chlorophenyl)-(3,5-Difluorophenyl)Methyl]-2-[[5-Fluoro-4-[2-[(2R,5S)- 5-(2,2,2-Trifluoroethylcarbamoyloxymethyl)Morpholin-4-Ium-2- Yl]Ethyl]Pyridin-1-Ium-3-Yl]Amino]-2-Oxo-Ethyl]Ammonium

The structure of Crystal Structure of Hiv Protease Complexed with [(1S)-1-[(S)-(4- Chlorophenyl)-(3,5-Difluorophenyl)Methyl]-2-[[5-Fluoro-4-[2-[(2R,5S)- 5-(2,2,2-Trifluoroethylcarbamoyloxymethyl)Morpholin-4-Ium-2- Yl]Ethyl]Pyridin-1-Ium-3-Yl]Amino]-2-Oxo-Ethyl]Ammonium, PDB code: 5ivt was solved by H.P.Su, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.22 / 1.15
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.480, 85.930, 46.220, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 19.3

The structure of Crystal Structure of Hiv Protease Complexed with [(1S)-1-[(S)-(4- Chlorophenyl)-(3,5-Difluorophenyl)Methyl]-2-[[5-Fluoro-4-[2-[(2R,5S)- 5-(2,2,2-Trifluoroethylcarbamoyloxymethyl)Morpholin-4-Ium-2- Yl]Ethyl]Pyridin-1-Ium-3-Yl]Amino]-2-Oxo-Ethyl]Ammonium also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of Hiv Protease Complexed with [(1S)-1-[(S)-(4- Chlorophenyl)-(3,5-Difluorophenyl)Methyl]-2-[[5-Fluoro-4-[2-[(2R,5S)- 5-(2,2,2-Trifluoroethylcarbamoyloxymethyl)Morpholin-4-Ium-2- Yl]Ethyl]Pyridin-1-Ium-3-Yl]Amino]-2-Oxo-Ethyl]Ammonium (pdb code 5ivt). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Crystal Structure of Hiv Protease Complexed with [(1S)-1-[(S)-(4- Chlorophenyl)-(3,5-Difluorophenyl)Methyl]-2-[[5-Fluoro-4-[2-[(2R,5S)- 5-(2,2,2-Trifluoroethylcarbamoyloxymethyl)Morpholin-4-Ium-2- Yl]Ethyl]Pyridin-1-Ium-3-Yl]Amino]-2-Oxo-Ethyl]Ammonium, PDB code: 5ivt:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in the Crystal Structure of Hiv Protease Complexed with [(1S)-1-[(S)-(4- Chlorophenyl)-(3,5-Difluorophenyl)Methyl]-2-[[5-Fluoro-4-[2-[(2R,5S)- 5-(2,2,2-Trifluoroethylcarbamoyloxymethyl)Morpholin-4-Ium-2- Yl]Ethyl]Pyridin-1-Ium-3-Yl]Amino]-2-Oxo-Ethyl]Ammonium


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 Hiv Protease Complexed with [(1S)-1-[(S)-(4- Chlorophenyl)-(3,5-Difluorophenyl)Methyl]-2-[[5-Fluoro-4-[2-[(2R,5S)- 5-(2,2,2-Trifluoroethylcarbamoyloxymethyl)Morpholin-4-Ium-2- Yl]Ethyl]Pyridin-1-Ium-3-Yl]Amino]-2-Oxo-Ethyl]Ammonium within 5.0Å range: probe atom residue distance (Å) B Occ A:F102 b:12.2 occ:0.50 F41 A:6EE102 0.0 12.2 0.5 C36 A:6EE102 1.3 10.6 0.5 NH2 B:ARG8 1.5 10.1 0.5 C37 A:6EE102 2.3 11.7 0.5 C35 A:6EE102 2.4 10.1 0.5 CZ B:ARG8 2.6 12.7 0.5 CD B:ARG8 2.9 11.5 0.5 NE B:ARG8 3.1 10.9 0.5 NH2 B:ARG8 3.2 14.1 0.5 CD B:ARG8 3.4 12.8 0.5 C38 A:6EE102 3.6 11.6 0.5 CZ B:ARG8 3.6 16.1 0.5 C29 A:6EE102 3.6 9.6 0.5 NE B:ARG8 3.6 10.0 0.5 CG2 B:VAL82 3.7 16.2 1.0 NH1 B:ARG8 3.7 12.4 0.5 O B:HOH247 4.0 36.5 1.0 C39 A:6EE102 4.1 11.3 0.5 F B:6EE101 4.2 14.2 0.5 CB B:VAL82 4.4 15.7 1.0 CG B:ARG8 4.4 8.8 0.5 CD2 B:LEU10 4.5 19.2 1.0 NH1 B:ARG8 4.5 13.9 0.5 F40 A:6EE102 4.7 14.2 0.5 CG B:ARG8 4.7 8.7 0.5 CD1 B:LEU10 4.8 19.7 1.0 CG1 B:VAL82 4.8 16.2 1.0 O B:HOH202 4.8 15.1 1.0 C27 A:6EE102 4.8 8.8 0.5 CD2 B:LEU23 5.0 12.3 1.0 CB B:ARG8 5.0 10.0 0.5

Fluorine binding site 2 out of 12 in the Crystal Structure of Hiv Protease Complexed with [(1S)-1-[(S)-(4- Chlorophenyl)-(3,5-Difluorophenyl)Methyl]-2-[[5-Fluoro-4-[2-[(2R,5S)- 5-(2,2,2-Trifluoroethylcarbamoyloxymethyl)Morpholin-4-Ium-2- Yl]Ethyl]Pyridin-1-Ium-3-Yl]Amino]-2-Oxo-Ethyl]Ammonium


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 Hiv Protease Complexed with [(1S)-1-[(S)-(4- Chlorophenyl)-(3,5-Difluorophenyl)Methyl]-2-[[5-Fluoro-4-[2-[(2R,5S)- 5-(2,2,2-Trifluoroethylcarbamoyloxymethyl)Morpholin-4-Ium-2- Yl]Ethyl]Pyridin-1-Ium-3-Yl]Amino]-2-Oxo-Ethyl]Ammonium within 5.0Å range: probe atom residue distance (Å) B Occ A:F102 b:14.2 occ:0.50 F40 A:6EE102 0.0 14.2 0.5 C38 A:6EE102 1.3 11.6 0.5 C37 A:6EE102 2.4 11.7 0.5 C39 A:6EE102 2.4 11.3 0.5 O B:HOH242 2.9 17.3 1.0 O B:HOH303 2.9 22.3 1.0 O B:PRO81 3.4 13.7 0.5 C36 A:6EE102 3.6 10.6 0.5 C29 A:6EE102 3.6 9.6 0.5 O B:PRO81 3.7 13.3 0.5 O B:HOH239 4.0 31.1 1.0 CB B:PRO81 4.0 11.6 0.5 O A:HOH274 4.0 23.5 1.0 O A:HOH225 4.0 27.1 1.0 CB B:PRO81 4.1 13.9 0.5 C35 A:6EE102 4.1 10.1 0.5 C B:PRO81 4.1 13.9 0.5 NH2 B:ARG8 4.2 10.1 0.5 C B:PRO81 4.2 13.1 0.5 F12 B:6EE101 4.5 14.6 0.5 CB B:VAL82 4.5 15.7 1.0 CA B:PRO81 4.7 12.1 0.5 CA B:PRO81 4.7 10.2 0.5 F41 A:6EE102 4.7 12.2 0.5 NH1 B:ARG8 4.8 12.4 0.5 N B:VAL82 4.9 10.8 1.0 CG B:PRO81 4.9 14.2 0.5 C27 A:6EE102 4.9 8.8 0.5 O A:HOH279 5.0 24.7 1.0

Fluorine binding site 3 out of 12 in the Crystal Structure of Hiv Protease Complexed with [(1S)-1-[(S)-(4- Chlorophenyl)-(3,5-Difluorophenyl)Methyl]-2-[[5-Fluoro-4-[2-[(2R,5S)- 5-(2,2,2-Trifluoroethylcarbamoyloxymethyl)Morpholin-4-Ium-2- Yl]Ethyl]Pyridin-1-Ium-3-Yl]Amino]-2-Oxo-Ethyl]Ammonium


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 Hiv Protease Complexed with [(1S)-1-[(S)-(4- Chlorophenyl)-(3,5-Difluorophenyl)Methyl]-2-[[5-Fluoro-4-[2-[(2R,5S)- 5-(2,2,2-Trifluoroethylcarbamoyloxymethyl)Morpholin-4-Ium-2- Yl]Ethyl]Pyridin-1-Ium-3-Yl]Amino]-2-Oxo-Ethyl]Ammonium within 5.0Å range: probe atom residue distance (Å) B Occ A:F102 b:11.1 occ:0.50 F21 A:6EE102 0.0 11.1 0.5 C16 A:6EE102 1.3 9.0 0.5 CD1 A:ILE84 2.0 12.3 0.5 CH3 A:ACT101 2.2 15.8 0.5 C17 A:6EE102 2.3 10.2 0.5 C15 A:6EE102 2.4 8.4 0.5 C14 A:6EE102 2.8 10.4 0.5 CD1 B:ILE50 3.4 20.6 1.0 CG1 A:ILE84 3.4 10.1 0.5 C3 A:6EE102 3.5 9.3 0.5 C A:ACT101 3.5 13.2 0.5 CL B:6EE101 3.5 13.5 0.5 N18 A:6EE102 3.6 9.7 0.5 C20 A:6EE102 3.6 8.3 0.5 O A:6EE102 3.6 10.3 0.5 C13 A:6EE102 3.7 10.1 0.5 CG1 A:VAL32 3.7 10.1 0.5 O8 B:6EE101 3.8 10.2 0.5 CG2 A:ILE84 3.8 9.5 0.5 CG1 A:ILE84 3.9 9.7 0.5 C4 B:6EE101 3.9 10.7 0.5 CG2 A:VAL32 4.0 8.7 0.5 OXT A:ACT101 4.0 14.3 0.5 C19 A:6EE102 4.0 9.0 0.5 CG1 B:ILE50 4.0 16.7 1.0 CB A:ALA28 4.1 9.6 1.0 CB A:ILE84 4.2 9.0 0.5 C6 B:6EE101 4.2 9.9 0.5 C A:6EE102 4.2 11.2 0.5 O5 B:6EE101 4.2 9.6 0.5 O A:ACT101 4.3 13.7 0.5 CB B:ILE50 4.3 15.4 1.0 CB A:ILE84 4.5 9.7 0.5 CD1 A:ILE84 4.5 15.9 0.5 OD2 A:ASP25 4.6 18.7 1.0 CG2 A:ILE84 4.7 9.8 0.5 CB A:VAL32 4.7 8.9 0.5 N22 A:6EE102 4.8 8.2 0.5 C2 A:6EE102 4.9 11.5 0.5 O A:ASP30 4.9 10.2 1.0 CA A:ALA28 4.9 8.5 1.0 CB A:VAL32 5.0 9.9 0.5

Fluorine binding site 4 out of 12 in the Crystal Structure of Hiv Protease Complexed with [(1S)-1-[(S)-(4- Chlorophenyl)-(3,5-Difluorophenyl)Methyl]-2-[[5-Fluoro-4-[2-[(2R,5S)- 5-(2,2,2-Trifluoroethylcarbamoyloxymethyl)Morpholin-4-Ium-2- Yl]Ethyl]Pyridin-1-Ium-3-Yl]Amino]-2-Oxo-Ethyl]Ammonium


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 Hiv Protease Complexed with [(1S)-1-[(S)-(4- Chlorophenyl)-(3,5-Difluorophenyl)Methyl]-2-[[5-Fluoro-4-[2-[(2R,5S)- 5-(2,2,2-Trifluoroethylcarbamoyloxymethyl)Morpholin-4-Ium-2- Yl]Ethyl]Pyridin-1-Ium-3-Yl]Amino]-2-Oxo-Ethyl]Ammonium within 5.0Å range: probe atom residue distance (Å) B Occ A:F102 b:18.6 occ:0.50 F A:6EE102 0.0 18.6 0.5 C10 A:6EE102 1.4 17.1 0.5 C27 B:6EE101 1.6 8.8 0.5 C30 B:6EE101 1.7 10.0 0.5 C28 B:6EE101 1.7 10.2 0.5 C29 B:6EE101 2.0 9.9 0.5 F11 A:6EE102 2.2 16.0 0.5 F12 A:6EE102 2.2 18.5 0.5 C35 B:6EE101 2.2 10.1 0.5 C9 A:6EE102 2.3 14.5 0.5 O B:HOH203 2.8 15.4 1.0 C31 B:6EE101 3.0 11.1 0.5 C34 B:6EE101 3.0 8.6 0.5 C24 B:6EE101 3.1 8.3 0.5 CZ A:ARG8 3.2 20.4 0.5 NH2 A:ARG8 3.2 14.4 0.5 C39 B:6EE101 3.3 12.7 0.5 CD2 A:LEU23 3.4 13.3 1.0 NH1 A:ARG8 3.5 17.0 0.5 O B:GLY27 3.5 9.9 1.0 C36 B:6EE101 3.5 13.2 0.5 C23 B:6EE101 3.6 7.6 0.5 N7 A:6EE102 3.6 13.5 0.5 NE A:ARG8 3.7 14.9 0.5 O25 B:6EE101 3.7 7.7 0.5 CG1 A:VAL82 3.8 15.9 1.0 N26 B:6EE101 3.9 11.0 0.5 C32 B:6EE101 3.9 10.2 0.5 C33 B:6EE101 3.9 10.0 0.5 C38 B:6EE101 4.2 13.0 0.5 F41 B:6EE101 4.3 14.9 0.5 C37 B:6EE101 4.3 12.5 0.5 O5 A:6EE102 4.4 12.8 0.5 CD A:ARG8 4.4 16.3 0.5 C6 A:6EE102 4.5 13.9 0.5 N22 B:6EE101 4.6 7.6 0.5 C B:GLY27 4.7 8.7 1.0 CB A:VAL82 4.7 15.8 1.0 CG A:LEU23 4.9 13.0 1.0 NE A:ARG8 4.9 9.7 0.5 CG2 A:VAL82 5.0 17.8 1.0

Fluorine binding site 5 out of 12 in the Crystal Structure of Hiv Protease Complexed with [(1S)-1-[(S)-(4- Chlorophenyl)-(3,5-Difluorophenyl)Methyl]-2-[[5-Fluoro-4-[2-[(2R,5S)- 5-(2,2,2-Trifluoroethylcarbamoyloxymethyl)Morpholin-4-Ium-2- Yl]Ethyl]Pyridin-1-Ium-3-Yl]Amino]-2-Oxo-Ethyl]Ammonium


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 Hiv Protease Complexed with [(1S)-1-[(S)-(4- Chlorophenyl)-(3,5-Difluorophenyl)Methyl]-2-[[5-Fluoro-4-[2-[(2R,5S)- 5-(2,2,2-Trifluoroethylcarbamoyloxymethyl)Morpholin-4-Ium-2- Yl]Ethyl]Pyridin-1-Ium-3-Yl]Amino]-2-Oxo-Ethyl]Ammonium within 5.0Å range: probe atom residue distance (Å) B Occ A:F102 b:16.0 occ:0.50 F11 A:6EE102 0.0 16.0 0.5 C30 B:6EE101 0.5 10.0 0.5 C31 B:6EE101 0.9 11.1 0.5 C10 A:6EE102 1.4 17.1 0.5 C28 B:6EE101 1.5 10.2 0.5 C32 B:6EE101 1.9 10.2 0.5 F A:6EE102 2.2 18.6 0.5 F12 A:6EE102 2.2 18.5 0.5 C34 B:6EE101 2.2 8.6 0.5 C33 B:6EE101 2.3 10.0 0.5 C9 A:6EE102 2.4 14.5 0.5 C27 B:6EE101 2.9 8.8 0.5 N7 A:6EE102 2.9 13.5 0.5 O5 A:6EE102 3.2 12.8 0.5 C6 A:6EE102 3.3 13.9 0.5 C A:6EE102 3.4 11.2 0.5 CL B:6EE101 3.5 13.5 0.5 CG1 A:VAL82 3.6 15.9 1.0 O B:GLY27 3.6 9.9 1.0 C29 B:6EE101 3.6 9.9 0.5 C13 B:6EE101 3.7 9.5 0.5 C1 A:6EE102 3.8 10.6 0.5 C2 B:6EE101 3.8 10.9 0.5 CD2 A:LEU23 3.9 13.3 1.0 CD1 A:ILE84 3.9 15.9 0.5 C24 B:6EE101 4.0 8.3 0.5 C4 A:6EE102 4.1 11.3 0.5 C23 B:6EE101 4.2 7.6 0.5 O8 A:6EE102 4.2 12.9 0.5 C35 B:6EE101 4.2 10.1 0.5 C39 B:6EE101 4.4 12.7 0.5 O B:HOH203 4.4 15.4 1.0 C3 B:6EE101 4.4 9.2 0.5 O25 B:6EE101 4.6 7.7 0.5 CG2 A:ILE84 4.6 9.8 0.5 O A:6EE102 4.6 10.3 0.5 N22 B:6EE101 4.6 7.6 0.5 C B:GLY27 4.6 8.7 1.0 C14 B:6EE101 4.9 8.6 0.5 OD2 A:ASP25 4.9 18.7 1.0 CB A:VAL82 5.0 15.8 1.0

Fluorine binding site 6 out of 12 in the Crystal Structure of Hiv Protease Complexed with [(1S)-1-[(S)-(4- Chlorophenyl)-(3,5-Difluorophenyl)Methyl]-2-[[5-Fluoro-4-[2-[(2R,5S)- 5-(2,2,2-Trifluoroethylcarbamoyloxymethyl)Morpholin-4-Ium-2- Yl]Ethyl]Pyridin-1-Ium-3-Yl]Amino]-2-Oxo-Ethyl]Ammonium


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 Hiv Protease Complexed with [(1S)-1-[(S)-(4- Chlorophenyl)-(3,5-Difluorophenyl)Methyl]-2-[[5-Fluoro-4-[2-[(2R,5S)- 5-(2,2,2-Trifluoroethylcarbamoyloxymethyl)Morpholin-4-Ium-2- Yl]Ethyl]Pyridin-1-Ium-3-Yl]Amino]-2-Oxo-Ethyl]Ammonium within 5.0Å range: probe atom residue distance (Å) B Occ A:F102 b:18.5 occ:0.50 F12 A:6EE102 0.0 18.5 0.5 C28 B:6EE101 0.9 10.2 0.5 C34 B:6EE101 1.1 8.6 0.5 C10 A:6EE102 1.4 17.1 0.5 C27 B:6EE101 1.7 8.8 0.5 C29 B:6EE101 2.1 9.9 0.5 C30 B:6EE101 2.2 10.0 0.5 F11 A:6EE102 2.2 16.0 0.5 F A:6EE102 2.2 18.6 0.5 C33 B:6EE101 2.3 10.0 0.5 C9 A:6EE102 2.3 14.5 0.5 C39 B:6EE101 2.4 12.7 0.5 C24 B:6EE101 2.6 8.3 0.5 N7 A:6EE102 2.8 13.5 0.5 C31 B:6EE101 3.0 11.1 0.5 C32 B:6EE101 3.0 10.2 0.5 C35 B:6EE101 3.3 10.1 0.5 C23 B:6EE101 3.5 7.6 0.5 CG1 A:VAL82 3.7 15.9 1.0 C38 B:6EE101 3.7 13.0 0.5 N26 B:6EE101 3.8 11.0 0.5 C6 A:6EE102 3.8 13.9 0.5 NH2 A:ARG8 3.9 14.4 0.5 O B:GLY48 3.9 13.6 1.0 N22 B:6EE101 4.0 7.6 0.5 O B:HOH290 4.1 18.2 1.0 O25 B:6EE101 4.2 7.7 0.5 C36 B:6EE101 4.3 13.2 0.5 CZ A:ARG8 4.3 20.4 0.5 O5 A:6EE102 4.4 12.8 0.5 NH1 A:ARG8 4.4 17.0 0.5 C37 B:6EE101 4.4 12.5 0.5 CG A:PRO81 4.5 17.5 1.0 F40 B:6EE101 4.5 14.6 0.5 C13 B:6EE101 4.6 9.5 0.5 O8 A:6EE102 4.6 12.9 0.5 CB A:VAL82 4.7 15.8 1.0 CL B:6EE101 4.7 13.5 0.5 O B:HOH203 4.8 15.4 1.0 O B:HOH283 4.8 28.5 1.0 C B:GLY48 4.9 13.8 1.0

Fluorine binding site 7 out of 12 in the Crystal Structure of Hiv Protease Complexed with [(1S)-1-[(S)-(4- Chlorophenyl)-(3,5-Difluorophenyl)Methyl]-2-[[5-Fluoro-4-[2-[(2R,5S)- 5-(2,2,2-Trifluoroethylcarbamoyloxymethyl)Morpholin-4-Ium-2- Yl]Ethyl]Pyridin-1-Ium-3-Yl]Amino]-2-Oxo-Ethyl]Ammonium


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Hiv Protease Complexed with [(1S)-1-[(S)-(4- Chlorophenyl)-(3,5-Difluorophenyl)Methyl]-2-[[5-Fluoro-4-[2-[(2R,5S)- 5-(2,2,2-Trifluoroethylcarbamoyloxymethyl)Morpholin-4-Ium-2- Yl]Ethyl]Pyridin-1-Ium-3-Yl]Amino]-2-Oxo-Ethyl]Ammonium within 5.0Å range: probe atom residue distance (Å) B Occ B:F101 b:14.9 occ:0.50 F41 B:6EE101 0.0 14.9 0.5 C36 B:6EE101 1.3 13.2 0.5 NH1 A:ARG8 1.8 17.0 0.5 C37 B:6EE101 2.3 12.5 0.5 C35 B:6EE101 2.4 10.1 0.5 CZ A:ARG8 2.9 20.4 0.5 CD A:ARG8 3.0 16.3 0.5 NH1 A:ARG8 3.2 14.6 0.5 NE A:ARG8 3.3 14.9 0.5 O A:HOH240 3.4 31.9 1.0 CD A:ARG8 3.4 13.4 0.5 C38 B:6EE101 3.6 13.0 0.5 C29 B:6EE101 3.6 9.9 0.5 CZ A:ARG8 3.7 14.4 0.5 NE A:ARG8 3.8 9.7 0.5 CG2 A:VAL82 3.8 17.8 1.0 NH2 A:ARG8 4.1 14.4 0.5 C39 B:6EE101 4.1 12.7 0.5 F A:6EE102 4.3 18.6 0.5 CB A:VAL82 4.4 15.8 1.0 CG A:ARG8 4.4 12.5 0.5 CD2 A:LEU10 4.5 19.1 1.0 NH2 A:ARG8 4.7 14.5 0.5 CD1 A:LEU10 4.7 20.1 1.0 F40 B:6EE101 4.7 14.6 0.5 CG A:ARG8 4.7 10.7 0.5 O A:HOH216 4.8 31.5 1.0 C27 B:6EE101 4.8 8.8 0.5 CG1 A:VAL82 4.9 15.9 1.0 CB A:ARG8 5.0 12.2 0.5 O B:HOH203 5.0 15.4 1.0

Fluorine binding site 8 out of 12 in the Crystal Structure of Hiv Protease Complexed with [(1S)-1-[(S)-(4- Chlorophenyl)-(3,5-Difluorophenyl)Methyl]-2-[[5-Fluoro-4-[2-[(2R,5S)- 5-(2,2,2-Trifluoroethylcarbamoyloxymethyl)Morpholin-4-Ium-2- Yl]Ethyl]Pyridin-1-Ium-3-Yl]Amino]-2-Oxo-Ethyl]Ammonium


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of Hiv Protease Complexed with [(1S)-1-[(S)-(4- Chlorophenyl)-(3,5-Difluorophenyl)Methyl]-2-[[5-Fluoro-4-[2-[(2R,5S)- 5-(2,2,2-Trifluoroethylcarbamoyloxymethyl)Morpholin-4-Ium-2- Yl]Ethyl]Pyridin-1-Ium-3-Yl]Amino]-2-Oxo-Ethyl]Ammonium within 5.0Å range: probe atom residue distance (Å) B Occ B:F101 b:14.6 occ:0.50 F40 B:6EE101 0.0 14.6 0.5 C38 B:6EE101 1.4 13.0 0.5 C37 B:6EE101 2.3 12.5 0.5 C39 B:6EE101 2.4 12.7 0.5 O A:HOH231 3.1 23.8 1.0 O A:HOH290 3.4 26.0 1.0 O A:PRO81 3.6 14.5 1.0 C36 B:6EE101 3.6 13.2 0.5 C29 B:6EE101 3.6 9.9 0.5 O B:HOH290 3.8 18.2 1.0 O A:HOH216 3.8 31.5 1.0 CB A:PRO81 4.0 15.1 1.0 O B:HOH260 4.0 24.9 1.0 NH1 A:ARG8 4.1 17.0 0.5 C35 B:6EE101 4.1 10.1 0.5 C A:PRO81 4.2 13.6 1.0 F12 A:6EE102 4.5 18.5 0.5 CB A:VAL82 4.5 15.8 1.0 O B:HOH283 4.6 28.5 1.0 CA A:PRO81 4.7 12.9 1.0 F41 B:6EE101 4.7 14.9 0.5 CG A:PRO81 4.8 17.5 1.0 NH2 A:ARG8 4.9 14.4 0.5 N A:VAL82 4.9 10.8 1.0 C27 B:6EE101 4.9 8.8 0.5 CG1 A:VAL82 5.0 15.9 1.0 CZ A:ARG8 5.0 20.4 0.5

Fluorine binding site 9 out of 12 in the Crystal Structure of Hiv Protease Complexed with [(1S)-1-[(S)-(4- Chlorophenyl)-(3,5-Difluorophenyl)Methyl]-2-[[5-Fluoro-4-[2-[(2R,5S)- 5-(2,2,2-Trifluoroethylcarbamoyloxymethyl)Morpholin-4-Ium-2- Yl]Ethyl]Pyridin-1-Ium-3-Yl]Amino]-2-Oxo-Ethyl]Ammonium


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of Hiv Protease Complexed with [(1S)-1-[(S)-(4- Chlorophenyl)-(3,5-Difluorophenyl)Methyl]-2-[[5-Fluoro-4-[2-[(2R,5S)- 5-(2,2,2-Trifluoroethylcarbamoyloxymethyl)Morpholin-4-Ium-2- Yl]Ethyl]Pyridin-1-Ium-3-Yl]Amino]-2-Oxo-Ethyl]Ammonium within 5.0Å range: probe atom residue distance (Å) B Occ B:F101 b:8.6 occ:0.50 F21 B:6EE101 0.0 8.6 0.5 C16 B:6EE101 1.3 8.3 0.5 CD1 B:ILE84 1.9 11.7 0.5 C17 B:6EE101 2.3 8.8 0.5 C15 B:6EE101 2.4 7.7 0.5 C14 B:6EE101 2.8 8.6 0.5 CD1 A:ILE50 3.4 24.6 1.0 CH3 B:ACT102 3.4 21.5 0.5 CG1 B:ILE84 3.4 12.4 0.5 C3 B:6EE101 3.5 9.2 0.5 N18 B:6EE101 3.6 8.4 0.5 CG1 A:ILE50 3.6 15.7 1.0 C20 B:6EE101 3.6 7.7 0.5 CG1 B:VAL32 3.6 10.0 0.5 CL A:6EE102 3.6 15.1 0.5 O B:6EE101 3.6 8.3 0.5 C13 B:6EE101 3.7 9.5 0.5 C B:ACT102 3.8 21.5 0.5 CG2 B:ILE84 3.8 9.4 0.5 O8 A:6EE102 3.8 12.9 0.5 C4 A:6EE102 3.9 11.3 0.5 CG1 B:ILE84 3.9 9.9 0.5 C19 B:6EE101 4.0 10.0 0.5 CB B:ALA28 4.0 9.6 1.0 O B:ACT102 4.0 19.3 0.5 CG2 B:VAL32 4.1 12.0 0.5 CB B:ILE84 4.1 8.6 0.5 C B:6EE101 4.2 8.5 0.5 C6 A:6EE102 4.2 13.9 0.5 O5 A:6EE102 4.2 12.8 0.5 OXT B:ACT102 4.4 22.5 0.5 CB B:ILE84 4.5 10.4 0.5 CB A:ILE50 4.5 14.0 1.0 CD1 B:ILE84 4.6 13.4 0.5 OD2 B:ASP25 4.6 17.7 1.0 CG2 B:ILE84 4.7 10.0 0.5 CB B:VAL32 4.7 11.6 0.5 CD1 B:ILE47 4.8 18.9 1.0 N22 B:6EE101 4.8 7.6 0.5 O B:ASP30 4.8 10.8 1.0 C2 B:6EE101 4.9 10.9 0.5 CA B:ALA28 4.9 8.2 1.0 CB B:VAL32 4.9 10.1 0.5

Fluorine binding site 10 out of 12 in the Crystal Structure of Hiv Protease Complexed with [(1S)-1-[(S)-(4- Chlorophenyl)-(3,5-Difluorophenyl)Methyl]-2-[[5-Fluoro-4-[2-[(2R,5S)- 5-(2,2,2-Trifluoroethylcarbamoyloxymethyl)Morpholin-4-Ium-2- Yl]Ethyl]Pyridin-1-Ium-3-Yl]Amino]-2-Oxo-Ethyl]Ammonium


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of Hiv Protease Complexed with [(1S)-1-[(S)-(4- Chlorophenyl)-(3,5-Difluorophenyl)Methyl]-2-[[5-Fluoro-4-[2-[(2R,5S)- 5-(2,2,2-Trifluoroethylcarbamoyloxymethyl)Morpholin-4-Ium-2- Yl]Ethyl]Pyridin-1-Ium-3-Yl]Amino]-2-Oxo-Ethyl]Ammonium within 5.0Å range: probe atom residue distance (Å) B Occ B:F101 b:14.2 occ:0.50 F B:6EE101 0.0 14.2 0.5 C10 B:6EE101 1.4 13.8 0.5 C28 A:6EE102 1.6 9.9 0.5 C30 A:6EE102 1.6 8.1 0.5 C27 A:6EE102 1.7 8.8 0.5 C29 A:6EE102 1.9 9.6 0.5 C35 A:6EE102 2.2 10.1 0.5 F11 B:6EE101 2.2 14.3 0.5 F12 B:6EE101 2.2 14.6 0.5 C9 B:6EE101 2.4 11.8 0.5 C34 A:6EE102 2.8 10.6 0.5 C31 A:6EE102 2.9 11.3 0.5 C39 A:6EE102 3.1 11.3 0.5 O B:HOH202 3.1 15.1 1.0 C24 A:6EE102 3.2 9.0 0.5 C36 A:6EE102 3.3 10.6 0.5 NH1 B:ARG8 3.4 12.4 0.5 CZ B:ARG8 3.4 12.7 0.5 CD2 B:LEU23 3.5 12.3 1.0 CG1 B:VAL82 3.5 16.2 1.0 NH2 B:ARG8 3.6 10.1 0.5 N7 B:6EE101 3.6 9.5 0.5 C33 A:6EE102 3.7 11.2 0.5 C32 A:6EE102 3.7 12.0 0.5 O A:GLY27 3.7 9.4 1.0 C23 A:6EE102 3.8 8.4 0.5 O25 A:6EE102 3.9 8.1 0.5 NE B:ARG8 4.0 10.9 0.5 C38 A:6EE102 4.0 11.6 0.5 N26 A:6EE102 4.0 11.2 0.5 C37 A:6EE102 4.1 11.7 0.5 F41 A:6EE102 4.2 12.2 0.5 O5 B:6EE101 4.4 9.6 0.5 CB B:VAL82 4.5 15.7 1.0 C6 B:6EE101 4.5 9.9 0.5 CD B:ARG8 4.7 11.5 0.5 N22 A:6EE102 4.8 8.2 0.5 CG2 B:VAL82 4.9 16.2 1.0 C A:GLY27 4.9 8.4 1.0 CG B:LEU23 5.0 11.8 1.0

C.J.Bungard, P.D.Williams, J.E.Ballard, D.J.Bennett, C.Beaulieu, C.Bahnck-Teets, S.S.Carroll, R.K.Chang, D.C.Dubost, J.F.Fay, T.L.Diamond, T.J.Greshock, L.Hao, M.K.Holloway, P.J.Felock, J.J.Gesell, H.P.Su, J.J.Manikowski, D.J.Mckay, M.Miller, X.Min, C.Molinaro, O.M.Moradei, P.G.Nantermet, C.Nadeau, R.I.Sanchez, T.Satyanarayana, W.D.Shipe, S.K.Singh, V.L.Truong, S.Vijayasaradhi, C.M.Wiscount, J.P.Vacca, S.N.Crane, J.A.Mccauley. Discovery of Mk-8718, An Hiv Protease Inhibitor Containing A Novel Morpholine Aspartate Binding Group. Acs Med.Chem.Lett. V. 7 702 2016.
ISSN: ISSN 1948-5875
PubMed: 27437081
DOI: 10.1021/ACSMEDCHEMLETT.6B00135