Chlorine in PDB 3m9f: Hiv Protease Complexed with Compound 10B

The structure of Hiv Protease Complexed with Compound 10B, PDB code: 3m9f 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)	20.00 / 1.80
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.173, 85.934, 46.134, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 23

The binding sites of Chlorine atom in the Hiv Protease Complexed with Compound 10B (pdb code 3m9f). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Hiv Protease Complexed with Compound 10B, PDB code: 3m9f:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Hiv Protease Complexed with Compound 10B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hiv Protease Complexed with Compound 10B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl101 b:12.9 occ:1.00 ND2 A:ASN88 3.2 6.1 1.0 N A:THR74 3.2 9.0 1.0 OG1 A:THR74 3.7 9.0 1.0 CB A:ASN88 3.8 6.8 1.0 CA A:GLY73 3.8 10.2 1.0 CB A:THR74 3.8 8.8 1.0 CG A:ASN88 4.0 7.5 1.0 C A:GLY73 4.0 9.6 1.0 CA A:THR74 4.1 8.7 1.0 O A:HOH122 4.2 13.6 1.0 O A:HOH103 4.5 25.8 1.0 O A:ASN88 4.6 7.0 1.0 O A:THR74 4.8 8.2 1.0 CA A:ASN88 4.9 6.0 1.0 C A:ASN88 4.9 6.3 1.0 C A:THR74 5.0 7.9 1.0

Chlorine binding site 2 out of 3 in the Hiv Protease Complexed with Compound 10B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hiv Protease Complexed with Compound 10B within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl101 b:15.7 occ:1.00 NE1 B:TRP6 3.2 7.6 1.0 O A:HOH113 3.2 9.2 1.0 CZ2 B:TRP6 3.8 9.2 1.0 CE2 B:TRP6 3.8 8.5 1.0 CG2 B:THR4 4.2 9.5 1.0 CD1 B:TRP6 4.4 8.6 1.0 CB B:THR4 4.9 9.2 1.0

Chlorine binding site 3 out of 3 in the Hiv Protease Complexed with Compound 10B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Hiv Protease Complexed with Compound 10B within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl102 b:15.5 occ:1.00 O B:HOH136 2.9 12.8 1.0 N B:THR74 3.2 6.6 1.0 ND2 B:ASN88 3.2 6.9 1.0 CA B:GLY73 3.7 6.9 1.0 OG1 B:THR74 3.8 8.2 1.0 CB B:THR74 3.8 7.4 1.0 CB B:ASN88 3.9 6.0 1.0 C B:GLY73 4.0 7.1 1.0 CG B:ASN88 4.0 6.4 1.0 CA B:THR74 4.1 7.6 1.0 O B:HOH112 4.1 11.3 1.0 NE2 B:GLN92 4.3 6.8 1.0 O B:ASN88 4.4 6.7 1.0 CD2 B:LEU89 4.5 6.9 1.0 O B:THR74 4.7 7.8 1.0 C B:ASN88 4.8 6.3 1.0 CA B:ASN88 4.8 6.6 1.0 C B:THR74 4.9 7.7 1.0

K.L.Jones, M.K.Holloway, H.P.Su, S.S.Carroll, C.Burlein, S.Touch, D.J.Distefano, R.I.Sanchez, T.M.Williams, J.P.Vacca, C.A.Coburn. Epsilon Substituted Lysinol Derivatives As Hiv-1 Protease Inhibitors. Bioorg.Med.Chem.Lett. V. 20 4065 2010.
ISSN: ISSN 0960-894X
PubMed: 20547452
DOI: 10.1016/J.BMCL.2010.05.082