Iodine 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
Chlorine	(Cl)	2 atoms

The binding sites of Iodine 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 Iodine atom.
In total 4 binding sites of Iodine 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 Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 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 Iodine with other atoms in the I 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:I203 b:18.8 occ:0.94 N A:ARG18 3.8 14.1 1.0 CD A:PRO17 3.9 15.9 1.0 CB A:ARG18 3.9 17.2 1.0 CB A:PRO17 4.3 14.0 1.0 CG A:PRO17 4.3 15.1 1.0 N A:PRO17 4.3 15.4 1.0 CA A:ARG18 4.5 13.8 1.0 CB A:SER16 4.5 19.7 1.0 OG A:SER16 4.6 18.5 1.0 CA A:PRO17 4.7 15.1 1.0 C A:PRO17 4.7 14.7 1.0 C A:SER16 5.0 16.2 1.0

Iodine binding site 2 out of 4 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 Iodine with other atoms in the I 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 A:I204 b:18.3 occ:0.75 O A:HOH312 3.6 17.5 0.8 CB A:SER44 3.9 14.4 1.0 CA A:SER44 4.0 16.0 1.0 CB A:MET55 4.0 15.0 1.0 O A:ASP51 4.1 13.7 1.0 CD2 A:LEU52 4.2 12.7 1.0 CB A:ALA47 4.2 14.6 1.0 CG A:MET55 4.2 16.3 1.0 CG1 A:ILE15 4.3 23.7 1.0 C A:ASP51 4.3 14.3 1.0 CB A:ASP51 4.4 16.7 1.0 CA A:LEU52 4.4 12.8 1.0 CG A:LEU43 4.5 17.6 1.0 N A:LEU52 4.5 12.4 1.0 CD2 A:LEU43 4.5 18.5 1.0 CE A:MET55 4.6 18.7 1.0 O A:HOH354 4.6 21.2 0.6 N A:SER44 4.6 15.2 1.0 O A:LEU43 4.6 18.0 1.0 CD1 A:ILE15 4.7 24.0 1.0 CG A:LEU52 4.7 12.4 1.0 C A:LEU43 4.8 15.2 1.0

Iodine binding site 3 out of 4 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 Iodine with other atoms in the I binding site number 3 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:I205 b:21.8 occ:0.36 C3 B:0OE201 3.5 25.7 1.0 O A:HOH459 3.7 35.8 0.9 CG A:GLU35 3.7 19.4 1.0 CB A:GLU35 3.8 19.2 1.0 N A:GLU35 3.9 13.3 1.0 CD A:PRO34 3.9 15.0 1.0 CG A:PRO34 3.9 15.2 1.0 CB A:SER33 4.0 18.0 1.0 CD A:GLU35 4.1 27.6 1.0 C38 B:0OE201 4.1 33.5 1.0 C32 B:0OE201 4.1 25.8 1.0 OG A:SER33 4.2 21.9 1.0 C4 B:0OE201 4.3 23.8 1.0 C12 B:0OE201 4.3 21.0 1.0 N A:PRO34 4.3 15.2 1.0 OE1 A:GLU35 4.3 30.9 1.0 CA A:GLU35 4.5 15.3 1.0 OE2 A:GLU35 4.6 35.0 1.0 N2 B:0OE201 4.6 28.3 1.0 N13 B:0OE201 4.6 20.6 1.0 N16 B:0OE201 4.7 18.4 1.0 C A:SER33 4.8 14.2 1.0 CA A:SER33 4.8 15.1 1.0 C A:PRO34 4.8 14.0 1.0 N34 B:0OE201 4.8 34.6 1.0 C33 B:0OE201 4.8 32.0 1.0 O A:HOH335 4.9 18.9 0.6 C31 B:0OE201 5.0 23.7 1.0 CA A:PRO34 5.0 13.9 1.0

Iodine binding site 4 out of 4 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 Iodine with other atoms in the I binding site number 4 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:I206 b:25.4 occ:0.36 O A:HOH329 3.6 20.9 1.0 N A:ALA64 3.7 19.2 1.0 CB A:GLN63 3.8 22.5 1.0 CE1 A:HIS62 4.1 18.5 1.0 N A:GLN63 4.2 17.1 1.0 CB A:ALA64 4.2 23.8 1.0 CA A:GLN63 4.3 21.8 1.0 NE2 A:HIS62 4.4 17.5 1.0 C A:GLN63 4.4 20.6 1.0 CA A:ALA64 4.5 20.6 1.0 ND1 A:HIS62 4.5 15.7 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