Chlorine in PDB 5ivs: Crystal Structure of Hiv Protease Complexed with Methyl N-[(1S)-1- Benzhydryl-2-[2-[2-[(2R,5S)-5-(Benzylcarbamoyloxymethyl)Morpholin-2- Yl]Ethyl]Anilino]-2-Oxo-Ethyl]Carbamate

The structure of Crystal Structure of Hiv Protease Complexed with Methyl N-[(1S)-1- Benzhydryl-2-[2-[2-[(2R,5S)-5-(Benzylcarbamoyloxymethyl)Morpholin-2- Yl]Ethyl]Anilino]-2-Oxo-Ethyl]Carbamate, PDB code: 5ivs 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)	20.28 / 1.46
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	57.790, 86.140, 46.060, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 19.8

The binding sites of Chlorine atom in the Crystal Structure of Hiv Protease Complexed with Methyl N-[(1S)-1- Benzhydryl-2-[2-[2-[(2R,5S)-5-(Benzylcarbamoyloxymethyl)Morpholin-2- Yl]Ethyl]Anilino]-2-Oxo-Ethyl]Carbamate (pdb code 5ivs). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Hiv Protease Complexed with Methyl N-[(1S)-1- Benzhydryl-2-[2-[2-[(2R,5S)-5-(Benzylcarbamoyloxymethyl)Morpholin-2- Yl]Ethyl]Anilino]-2-Oxo-Ethyl]Carbamate, PDB code: 5ivs:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Hiv Protease Complexed with Methyl N-[(1S)-1- Benzhydryl-2-[2-[2-[(2R,5S)-5-(Benzylcarbamoyloxymethyl)Morpholin-2- Yl]Ethyl]Anilino]-2-Oxo-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- Benzhydryl-2-[2-[2-[(2R,5S)-5-(Benzylcarbamoyloxymethyl)Morpholin-2- Yl]Ethyl]Anilino]-2-Oxo-Ethyl]Carbamate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl101 b:14.7 occ:1.00 N A:THR74 3.2 10.1 1.0 ND2 A:ASN88 3.2 10.1 1.0 OG1 A:THR74 3.8 15.1 1.0 CA A:GLY73 3.8 10.9 1.0 CB A:THR74 3.8 12.2 1.0 CB A:ASN88 3.8 7.8 1.0 C A:GLY73 4.0 12.4 1.0 CG A:ASN88 4.0 11.6 1.0 CA A:THR74 4.1 10.4 1.0 O A:HOH241 4.4 20.1 1.0 O A:HOH216 4.5 49.7 1.0 O A:ASN88 4.7 8.9 1.0 O A:THR74 4.7 11.4 1.0 CA A:ASN88 4.9 6.6 1.0 C A:THR74 5.0 11.3 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Hiv Protease Complexed with Methyl N-[(1S)-1- Benzhydryl-2-[2-[2-[(2R,5S)-5-(Benzylcarbamoyloxymethyl)Morpholin-2- Yl]Ethyl]Anilino]-2-Oxo-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- Benzhydryl-2-[2-[2-[(2R,5S)-5-(Benzylcarbamoyloxymethyl)Morpholin-2- Yl]Ethyl]Anilino]-2-Oxo-Ethyl]Carbamate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl102 b:18.6 occ:1.00 O B:HOH219 2.8 14.4 1.0 N B:THR74 3.1 8.0 1.0 ND2 B:ASN88 3.2 8.4 1.0 OG1 B:THR74 3.7 11.8 1.0 CB B:THR74 3.8 9.3 1.0 CA B:GLY73 3.8 9.2 1.0 CB B:ASN88 3.8 8.4 1.0 C B:GLY73 4.0 9.4 1.0 CA B:THR74 4.0 7.2 1.0 CG B:ASN88 4.0 9.5 1.0 O B:HOH261 4.1 14.8 1.0 NE2 B:GLN92 4.4 10.6 1.0 O B:ASN88 4.5 10.8 1.0 CD2 B:LEU89 4.6 12.5 1.0 O B:THR74 4.6 9.2 1.0 C B:ASN88 4.8 9.9 1.0 O B:HOH235 4.8 35.9 1.0 CA B:ASN88 4.8 8.2 1.0 C B:THR74 4.8 8.9 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Hiv Protease Complexed with Methyl N-[(1S)-1- Benzhydryl-2-[2-[2-[(2R,5S)-5-(Benzylcarbamoyloxymethyl)Morpholin-2- Yl]Ethyl]Anilino]-2-Oxo-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- Benzhydryl-2-[2-[2-[(2R,5S)-5-(Benzylcarbamoyloxymethyl)Morpholin-2- Yl]Ethyl]Anilino]-2-Oxo-Ethyl]Carbamate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl103 b:15.6 occ:1.00 NE1 B:TRP6 3.2 10.6 1.0 O A:HOH236 3.3 12.1 1.0 CZ2 B:TRP6 3.8 10.1 1.0 CE2 B:TRP6 3.9 10.9 1.0 CG2 B:THR4 4.3 17.7 1.0 CD1 B:TRP6 4.4 11.0 1.0 O B:HOH215 5.0 30.1 1.0 CB B:THR4 5.0 12.6 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