Iodine in PDB 3s43: Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Amprenavir

All present enzymatic activity of Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Amprenavir:
3.4.23.16;

The structure of Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Amprenavir, PDB code: 3s43 was solved by Y.-F.Wang, Y.-F.Tie, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.26
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.374, 86.565, 46.306, 90.00, 90.00, 90.00
R / Rfree (%)	16 / 20

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 17;

Binding sites:

The binding sites of Iodine atom in the Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Amprenavir (pdb code 3s43). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 17 binding sites of Iodine where determined in the Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Amprenavir, PDB code: 3s43:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 17 in the Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Amprenavir


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Amprenavir within 5.0Å range: probe atom residue distance (Å) B Occ A:I502 b:16.2 occ:0.50 N A:THR74 3.6 13.8 1.0 ND2 A:ASN88 3.7 13.0 1.0 OG1 A:THR74 3.8 20.4 1.0 CB A:THR74 4.0 16.0 1.0 CA A:GLY73 4.1 13.4 1.0 CB A:ASN88 4.1 12.1 1.0 C A:GLY73 4.4 12.4 1.0 O A:HOH1017 4.4 26.3 1.0 CA A:THR74 4.5 13.7 1.0 CG A:ASN88 4.5 12.1 1.0 O A:ASN88 5.0 13.2 1.0 OD1 A:ASP30 5.0 31.7 0.6

Iodine binding site 2 out of 17 in the Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Amprenavir


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Amprenavir within 5.0Å range: probe atom residue distance (Å) B Occ A:I504 b:26.3 occ:0.50 CG A:LYS14 3.2 33.1 1.0 CE A:LYS14 3.3 44.5 1.0 N A:GLY68 3.6 28.2 1.0 O A:THR12 3.7 22.0 1.0 CD A:LYS14 3.8 40.4 1.0 O A:GLU65 3.8 22.2 1.0 N A:ALA67 3.9 20.6 1.0 CG A:GLU65 4.1 37.6 1.0 C A:THR12 4.1 18.1 1.0 CA A:ILE13 4.2 16.2 1.0 CD A:GLU65 4.2 52.2 1.0 C A:GLU65 4.2 20.0 1.0 C A:ILE13 4.2 16.7 1.0 N A:LYS14 4.2 17.0 1.0 CB A:GLU65 4.2 21.3 1.0 CA A:ALA67 4.2 24.9 1.0 CA A:GLY68 4.4 26.4 1.0 C A:ALA67 4.4 26.2 1.0 CG2 A:THR12 4.4 27.5 1.0 N A:ILE13 4.4 16.7 1.0 NZ A:LYS14 4.5 61.7 1.0 OE1 A:GLU65 4.5 67.5 1.0 CB A:LYS14 4.5 20.7 1.0 OE2 A:GLU65 4.5 67.9 1.0 N A:ILE66 4.6 17.2 1.0 C A:ILE66 4.7 19.9 1.0 CB A:THR12 4.7 27.0 1.0 O A:ILE13 4.8 18.0 1.0 CA A:ILE66 4.9 16.6 1.0 CA A:GLU65 4.9 19.4 1.0

Iodine binding site 3 out of 17 in the Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Amprenavir


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Amprenavir within 5.0Å range: probe atom residue distance (Å) B Occ A:I508 b:32.5 occ:0.20 N A:THR12 3.5 18.9 1.0 CB A:ALA67 3.9 32.7 1.0 CB A:VAL11 3.9 19.4 1.0 CA A:VAL11 4.0 15.4 1.0 CB A:THR12 4.2 27.0 1.0 CA A:ALA67 4.2 24.9 1.0 OG1 A:THR12 4.3 30.3 1.0 C A:VAL11 4.3 16.8 1.0 CA A:THR12 4.4 19.1 1.0 CG1 A:VAL11 4.4 21.8 1.0 O A:THR12 4.6 22.0 1.0 C A:THR12 5.0 18.1 1.0

Iodine binding site 4 out of 17 in the Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Amprenavir


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Amprenavir within 5.0Å range: probe atom residue distance (Å) B Occ A:I510 b:35.0 occ:0.25 N A:GLU21 3.4 17.4 0.4 N A:GLU21 3.4 18.0 0.6 OE2 A:GLU34 3.7 26.2 1.0 CG A:GLU21 3.8 33.8 0.6 CA A:LYS20 3.9 20.0 1.0 CB A:LYS20 3.9 21.8 1.0 ND2 A:ASN83 3.9 17.3 1.0 O A:GLU21 4.2 17.5 0.6 O A:GLU21 4.2 17.6 0.4 C A:LYS20 4.2 18.8 1.0 CB A:GLU21 4.3 19.6 0.6 CA A:GLU21 4.3 17.1 0.6 CG A:LYS20 4.3 28.5 1.0 CA A:GLU21 4.4 16.8 0.4 CB A:GLU21 4.4 19.9 0.4 O A:HOH1045 4.7 30.2 1.0 CD A:GLU34 4.7 32.5 1.0 C A:GLU21 4.7 13.8 0.6 C A:GLU21 4.8 14.3 0.4 OE1 A:GLU34 4.8 49.2 1.0 CD A:GLU21 4.8 40.9 0.6 CD A:LYS20 4.9 30.9 1.0

Iodine binding site 5 out of 17 in the Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Amprenavir


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Amprenavir within 5.0Å range: probe atom residue distance (Å) B Occ A:I514 b:33.0 occ:0.20 N A:GLY48 3.3 15.6 0.6 N A:GLY48 3.3 16.1 0.4 O A:GLY48 3.7 16.1 0.4 O A:HOH1128 3.8 14.6 0.4 CA A:VAL47 3.8 14.3 1.0 C21 A:478401 3.8 19.4 0.4 O A:GLY48 3.9 19.9 0.6 C A:VAL47 4.1 14.3 1.0 CB A:VAL47 4.2 19.9 1.0 CA A:GLY48 4.3 18.4 0.4 CE2 A:PHE53 4.3 23.3 1.0 CA A:GLY48 4.4 19.7 0.6 N3 A:478401 4.4 25.2 0.4 C A:GLY48 4.4 16.2 0.4 C A:GLY48 4.5 15.2 0.6 CG1 A:VAL47 4.5 29.4 1.0 O A:MET46 4.5 17.8 1.0 C21 A:478401 4.6 17.7 0.6 C20 A:478401 4.7 21.1 0.4 C22 A:478401 4.7 16.0 0.4 O A:HOH1093 4.7 23.5 0.5 O A:HOH1127 4.9 24.0 0.6 CZ A:PHE53 4.9 26.8 1.0 N A:VAL47 5.0 12.8 1.0

Iodine binding site 6 out of 17 in the Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Amprenavir


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Amprenavir within 5.0Å range: probe atom residue distance (Å) B Occ A:I515 b:31.8 occ:0.50 I A:IOD516 1.9 36.9 0.2 O A:HOH1017 3.5 26.3 1.0 CG A:GLU61 3.9 35.7 1.0 CA A:GLU61 4.0 17.9 1.0 CG1 A:ILE72 4.2 17.6 1.0 CA A:GLY73 4.2 13.4 1.0 N A:GLU61 4.3 18.1 1.0 O A:HOH1029 4.4 38.2 1.0 CB A:GLU61 4.5 25.8 1.0 N A:GLY73 4.5 13.6 1.0 CD1 A:ILE72 4.5 22.3 1.0 CG2 A:ILE72 4.5 20.6 1.0 C A:ILE72 4.6 12.6 1.0 O A:ILE72 4.7 13.8 1.0 CB A:ILE72 4.9 17.1 1.0 C A:GLY73 4.9 12.4 1.0

Iodine binding site 7 out of 17 in the Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Amprenavir


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Amprenavir within 5.0Å range: probe atom residue distance (Å) B Occ A:I516 b:36.9 occ:0.25 I A:IOD515 1.9 31.8 0.5 O A:HOH1029 2.9 38.2 1.0 CD1 A:ILE72 4.1 22.3 1.0 CG2 A:ILE72 4.1 20.6 1.0 CG1 A:ILE72 4.4 17.6 1.0 CG A:GLU61 4.4 35.7 1.0 OE2 A:GLU61 4.6 60.9 1.0 CB A:ILE72 4.9 17.1 1.0 CB A:GLU61 5.0 25.8 1.0

Iodine binding site 8 out of 17 in the Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Amprenavir


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Amprenavir within 5.0Å range: probe atom residue distance (Å) B Occ A:I518 b:24.6 occ:0.20 OG A:SER37 3.1 27.3 0.4 NE2 A:GLN18 3.2 34.2 1.0 N A:SER37 3.3 18.0 1.0 CA A:MET36 3.9 14.9 1.0 CB A:MET36 3.9 15.7 1.0 CB A:SER37 4.0 22.1 0.4 CB A:SER37 4.1 22.1 0.2 CB A:SER37 4.1 21.8 0.3 C A:MET36 4.1 15.7 1.0 CA A:SER37 4.2 18.7 0.4 CA A:SER37 4.3 18.9 0.3 CA A:SER37 4.3 18.9 0.2 CD A:GLN18 4.4 31.2 1.0 OE1 A:GLN18 4.5 39.7 1.0 O A:SER37 4.6 21.2 1.0 OG A:SER37 4.7 20.5 0.3 C A:SER37 4.9 16.8 1.0

Iodine binding site 9 out of 17 in the Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Amprenavir


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Amprenavir within 5.0Å range: probe atom residue distance (Å) B Occ B:I501 b:18.2 occ:0.75 NZ B:LYS155 3.4 57.1 1.0 O B:HOH1077 3.6 29.8 1.0 CD B:LYS155 4.1 53.3 1.0 CE B:LYS155 4.2 62.2 1.0 CH2 B:TRP142 4.2 18.3 1.0 CZ3 B:TRP142 4.3 16.4 1.0 CB B:PRO144 4.3 20.5 1.0 O B:HOH1055 4.8 28.0 0.7 O B:HOH1101 4.9 28.2 0.5

Iodine binding site 10 out of 17 in the Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Amprenavir


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of Hiv-1 Protease Triple Mutants V32I, I47V, V82I with Antiviral Drug Amprenavir within 5.0Å range: probe atom residue distance (Å) B Occ B:I503 b:32.0 occ:0.40 O B:HOH1136 1.7 17.9 0.6 CD1 B:ILE163 4.2 28.2 1.0 CD B:LYS170 4.3 51.9 1.0 CD1 B:ILE172 4.4 15.4 1.0 CE B:LYS170 4.4 50.5 1.0 CG2 B:ILE163 4.5 32.8 1.0 CG1 B:ILE163 4.7 20.1 1.0

Y.Tie, Y.F.Wang, P.I.Boross, T.Y.Chiu, A.K.Ghosh, J.Tozser, J.M.Louis, R.W.Harrison, I.T.Weber. Critical Differences in Hiv-1 and Hiv-2 Protease Specificity For Clinical Inhibitors. Protein Sci. V. 21 339 2012.
ISSN: ISSN 0961-8368
PubMed: 22238126
DOI: 10.1002/PRO.2019