Chlorine in PDB 4e91: Crystal Structure of the N-Terminal Domain of Hiv-1 Capsid in Complex with Inhibitor BD3

The structure of Crystal Structure of the N-Terminal Domain of Hiv-1 Capsid in Complex with Inhibitor BD3, PDB code: 4e91 was solved by C.T.Lemke, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.61 / 1.70
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	65.783, 65.783, 143.323, 90.00, 90.00, 120.00
R / Rfree (%)	22 / 24.3

The structure of Crystal Structure of the N-Terminal Domain of Hiv-1 Capsid in Complex with Inhibitor BD3 also contains other interesting chemical elements:

Fluorine	(F)	3 atoms
Iodine	(I)	4 atoms

The binding sites of Chlorine atom in the Crystal Structure of the N-Terminal Domain of Hiv-1 Capsid in Complex with Inhibitor BD3 (pdb code 4e91). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the N-Terminal Domain of Hiv-1 Capsid in Complex with Inhibitor BD3, PDB code: 4e91:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the N-Terminal Domain of Hiv-1 Capsid in Complex with Inhibitor BD3


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 the N-Terminal Domain of Hiv-1 Capsid in Complex with Inhibitor BD3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:19.7 occ:1.00 CL A:0OE201 0.0 19.7 1.0 C8 A:0OE201 1.7 20.7 1.0 C9 A:0OE201 2.7 22.4 1.0 C7 A:0OE201 2.7 21.0 1.0 CB A:HIS120 3.5 20.9 1.0 CG1 A:ILE124 3.5 17.5 1.0 CG A:HIS120 3.7 22.5 1.0 CD1 A:ILE124 3.7 16.6 1.0 O A:TRP117 3.7 16.2 1.0 O A:PRO122 3.7 20.2 1.0 CD1 A:TRP117 3.7 15.3 1.0 ND1 A:HIS120 3.8 24.0 1.0 N A:ILE124 3.8 14.9 1.0 CA A:TRP117 3.9 15.5 1.0 C10 A:0OE201 4.0 25.1 1.0 CB A:ILE124 4.0 15.3 1.0 C6 A:0OE201 4.0 22.0 1.0 CB A:TRP117 4.2 15.3 1.0 C A:PRO123 4.3 16.2 1.0 C A:TRP117 4.3 16.3 1.0 CG A:TRP117 4.3 15.4 1.0 SD A:MET96 4.4 23.7 1.0 CA A:PRO123 4.4 18.3 1.0 CD2 A:HIS120 4.5 23.7 1.0 CA A:ILE124 4.5 14.2 1.0 C11 A:0OE201 4.5 24.6 1.0 CE1 A:HIS120 4.6 26.1 1.0 C A:PRO122 4.8 20.3 1.0 NE1 A:TRP117 4.8 16.4 1.0 CA A:HIS120 4.9 20.8 1.0 NE2 A:HIS120 5.0 23.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the N-Terminal Domain of Hiv-1 Capsid in Complex with Inhibitor BD3


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 the N-Terminal Domain of Hiv-1 Capsid in Complex with Inhibitor BD3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:22.3 occ:1.00 CL B:0OE201 0.0 22.3 1.0 C8 B:0OE201 1.7 20.5 1.0 C9 B:0OE201 2.7 22.4 1.0 C7 B:0OE201 2.7 22.0 1.0 CB B:HIS120 3.4 22.7 1.0 CG1 B:ILE124 3.6 15.7 1.0 CG B:HIS120 3.6 24.3 1.0 N B:ILE124 3.6 16.1 1.0 O B:TRP117 3.7 19.1 1.0 CD1 B:ILE124 3.7 17.4 1.0 CD1 B:TRP117 3.7 18.7 1.0 O B:PRO122 3.8 20.2 1.0 ND1 B:HIS120 3.8 21.4 1.0 CA B:TRP117 3.9 18.5 1.0 CB B:ILE124 3.9 14.0 1.0 C10 B:0OE201 4.0 26.3 1.0 C6 B:0OE201 4.0 23.2 1.0 C B:PRO123 4.2 17.8 1.0 C B:TRP117 4.2 16.8 1.0 CB B:TRP117 4.3 17.6 1.0 SD B:MET96 4.4 28.7 1.0 CD2 B:HIS120 4.4 25.5 1.0 CA B:ILE124 4.4 15.2 1.0 CG B:TRP117 4.4 17.2 1.0 CA B:PRO123 4.4 19.7 1.0 C11 B:0OE201 4.5 25.6 1.0 CE1 B:HIS120 4.6 24.9 1.0 O B:GLY116 4.8 23.0 1.0 C B:PRO122 4.8 22.3 1.0 NE1 B:TRP117 4.8 20.5 1.0 CA B:HIS120 4.8 21.8 1.0 NE2 B:HIS120 4.9 26.2 1.0 O B:PRO123 5.0 16.5 1.0 N B:TRP117 5.0 20.7 1.0

C.T.Lemke, S.Titolo, U.Von Schwedler, N.Goudreau, J.F.Mercier, E.Wardrop, A.M.Faucher, R.Coulombe, S.S.Banik, L.Fader, A.Gagnon, S.H.Kawai, J.Rancourt, M.Tremblay, C.Yoakim, B.Simoneau, J.Archambault, W.I.Sundquist, S.W.Mason. Distinct Effects of Two Hiv-1 Capsid Assembly Inhibitor Families That Bind the Same Site Within the N-Terminal Domain of the Viral Ca Protein. J.Virol. V. 86 6643 2012.
ISSN: ISSN 0022-538X
PubMed: 22496222
DOI: 10.1128/JVI.00493-12