Chlorine in PDB 5ivr: Crystal Structure of Hiv Protease Complexed with Methyl N-[(1S)-1-[[2- [(3S)-3-[(4-Aminophenyl)Methylamino]-4-Hydroxy- Butyl]Phenyl]Carbamoyl]-2,2-Diphenyl-Ethyl]Carbamate

The structure of Crystal Structure of Hiv Protease Complexed with Methyl N-[(1S)-1-[[2- [(3S)-3-[(4-Aminophenyl)Methylamino]-4-Hydroxy- Butyl]Phenyl]Carbamoyl]-2,2-Diphenyl-Ethyl]Carbamate, PDB code: 5ivr 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)	48.19 / 1.50
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.190, 85.960, 46.350, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 20.7

The binding sites of Chlorine atom in the Crystal Structure of Hiv Protease Complexed with Methyl N-[(1S)-1-[[2- [(3S)-3-[(4-Aminophenyl)Methylamino]-4-Hydroxy- Butyl]Phenyl]Carbamoyl]-2,2-Diphenyl-Ethyl]Carbamate (pdb code 5ivr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Hiv Protease Complexed with Methyl N-[(1S)-1-[[2- [(3S)-3-[(4-Aminophenyl)Methylamino]-4-Hydroxy- Butyl]Phenyl]Carbamoyl]-2,2-Diphenyl-Ethyl]Carbamate, PDB code: 5ivr:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Hiv Protease Complexed with Methyl N-[(1S)-1-[[2- [(3S)-3-[(4-Aminophenyl)Methylamino]-4-Hydroxy- Butyl]Phenyl]Carbamoyl]-2,2-Diphenyl-Ethyl]Carbamate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Hiv Protease Complexed with Methyl N-[(1S)-1-[[2- [(3S)-3-[(4-Aminophenyl)Methylamino]-4-Hydroxy- Butyl]Phenyl]Carbamoyl]-2,2-Diphenyl-Ethyl]Carbamate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl101 b:17.5 occ:1.00 N A:THR74 3.2 12.4 1.0 ND2 A:ASN88 3.2 13.0 1.0 OG1 A:THR74 3.8 17.3 1.0 CB A:ASN88 3.8 10.1 1.0 CA A:GLY73 3.8 13.2 1.0 CB A:THR74 3.8 14.6 1.0 CG A:ASN88 4.0 13.4 1.0 C A:GLY73 4.0 14.9 1.0 CA A:THR74 4.1 10.9 1.0 O A:HOH230 4.3 22.7 1.0 O A:ASN88 4.7 13.1 1.0 O A:THR74 4.8 13.4 1.0 O A:HOH214 4.8 37.5 1.0 CA A:ASN88 4.8 9.2 1.0 C A:THR74 5.0 13.7 1.0 C A:ASN88 5.0 12.0 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Hiv Protease Complexed with Methyl N-[(1S)-1-[[2- [(3S)-3-[(4-Aminophenyl)Methylamino]-4-Hydroxy- Butyl]Phenyl]Carbamoyl]-2,2-Diphenyl-Ethyl]Carbamate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Hiv Protease Complexed with Methyl N-[(1S)-1-[[2- [(3S)-3-[(4-Aminophenyl)Methylamino]-4-Hydroxy- Butyl]Phenyl]Carbamoyl]-2,2-Diphenyl-Ethyl]Carbamate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl102 b:22.1 occ:1.00 N A:ILE50 3.1 17.5 1.0 N B:6EG101 3.1 28.6 1.0 N B:ILE50 3.2 16.6 1.0 C B:6EG101 3.5 26.9 1.0 C24 B:6EG101 3.5 32.5 1.0 CA B:GLY49 3.7 16.2 1.0 C1 B:6EG101 3.7 24.4 1.0 CA A:GLY49 3.7 19.2 1.0 C25 B:6EG101 3.7 37.6 1.0 CG2 B:ILE50 3.8 23.5 1.0 C26 B:6EG101 3.8 40.3 1.0 C A:GLY49 3.8 17.7 1.0 CB A:ILE50 3.9 19.0 1.0 CB B:ILE50 3.9 21.8 1.0 C B:GLY49 3.9 18.3 1.0 CA A:ILE50 4.0 16.5 1.0 C2 B:6EG101 4.1 23.6 1.0 O A:ILE50 4.2 18.6 1.0 CA B:ILE50 4.2 17.8 1.0 CG1 A:ILE50 4.5 19.6 1.0 C30 B:6EG101 4.5 39.7 1.0 C A:ILE50 4.6 18.9 1.0 C27 B:6EG101 4.7 41.8 1.0 N A:GLY49 4.7 18.2 1.0 C21 B:6EG101 4.8 20.5 1.0 C22 B:6EG101 4.9 22.0 1.0 CD1 A:ILE50 4.9 21.1 1.0 O A:GLY49 5.0 18.0 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Hiv Protease Complexed with Methyl N-[(1S)-1-[[2- [(3S)-3-[(4-Aminophenyl)Methylamino]-4-Hydroxy- Butyl]Phenyl]Carbamoyl]-2,2-Diphenyl-Ethyl]Carbamate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Hiv Protease Complexed with Methyl N-[(1S)-1-[[2- [(3S)-3-[(4-Aminophenyl)Methylamino]-4-Hydroxy- Butyl]Phenyl]Carbamoyl]-2,2-Diphenyl-Ethyl]Carbamate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl102 b:20.2 occ:1.00 O B:HOH223 2.8 19.0 1.0 N B:THR74 3.1 10.9 1.0 ND2 B:ASN88 3.2 10.9 1.0 OG1 B:THR74 3.7 14.3 1.0 CA B:GLY73 3.8 11.2 1.0 CB B:THR74 3.8 11.1 1.0 CB B:ASN88 3.8 10.8 1.0 C B:GLY73 4.0 11.7 1.0 CG B:ASN88 4.0 12.0 1.0 CA B:THR74 4.1 9.5 1.0 O B:HOH254 4.2 16.3 1.0 NE2 B:GLN92 4.4 12.3 1.0 O B:ASN88 4.5 12.8 1.0 CD2 B:LEU89 4.6 13.9 1.0 O B:THR74 4.7 11.1 1.0 O B:HOH216 4.8 28.0 1.0 C B:ASN88 4.8 12.9 1.0 CA B:ASN88 4.8 10.8 1.0 C B:THR74 4.9 11.4 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Hiv Protease Complexed with Methyl N-[(1S)-1-[[2- [(3S)-3-[(4-Aminophenyl)Methylamino]-4-Hydroxy- Butyl]Phenyl]Carbamoyl]-2,2-Diphenyl-Ethyl]Carbamate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Hiv Protease Complexed with Methyl N-[(1S)-1-[[2- [(3S)-3-[(4-Aminophenyl)Methylamino]-4-Hydroxy- Butyl]Phenyl]Carbamoyl]-2,2-Diphenyl-Ethyl]Carbamate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl103 b:18.6 occ:1.00 O A:HOH238 3.3 14.7 1.0 NE1 B:TRP6 3.3 13.0 1.0 CZ2 B:TRP6 3.9 13.4 1.0 CE2 B:TRP6 3.9 14.0 1.0 CG2 B:THR4 4.4 18.1 1.0 CD1 B:TRP6 4.5 14.3 1.0 O B:HOH236 5.0 28.3 1.0 CB B:THR4 5.0 15.1 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