Iodine in PDB 4j54: Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with the Potent Antiviral Inhibitor Grl-0519A

All present enzymatic activity of Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with the Potent Antiviral Inhibitor Grl-0519A:
3.4.23.16;

The structure of Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with the Potent Antiviral Inhibitor Grl-0519A, PDB code: 4j54 was solved by Y.-F.Wang, J.Agniswamy, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.55
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	28.572, 65.788, 92.821, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 26

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 22;

Binding sites:

The binding sites of Iodine atom in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with the Potent Antiviral Inhibitor Grl-0519A (pdb code 4j54). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 22 binding sites of Iodine where determined in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with the Potent Antiviral Inhibitor Grl-0519A, PDB code: 4j54:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 22 in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with the Potent Antiviral Inhibitor Grl-0519A


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 Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with the Potent Antiviral Inhibitor Grl-0519A within 5.0Å range: probe atom residue distance (Å) B Occ A:I202 b:14.9 occ:0.70 N A:ASP35 3.6 12.7 1.0 ND2 A:ASN83 3.7 10.3 1.0 CG2 A:ILE36 3.8 20.8 1.0 C A:ASP35 3.9 14.1 1.0 N A:ILE36 4.0 15.7 1.0 OD1 A:ASN83 4.1 10.1 1.0 CD A:LYS20 4.1 24.3 1.0 CA A:ASP35 4.2 9.3 1.0 N A:GLU34 4.2 8.0 1.0 CE A:LYS20 4.3 32.3 1.0 CG A:ASN83 4.3 11.1 1.0 O A:ASP35 4.3 20.5 1.0 CB A:ASP35 4.3 9.8 1.0 NZ A:LYS20 4.4 22.1 1.0 C A:GLU34 4.6 18.0 1.0 CA A:ILE36 4.6 15.8 1.0 CB A:GLU34 4.6 14.9 1.0 I A:IOD207 4.6 25.9 0.3 CD1 A:PHE33 4.6 11.5 1.0 CB A:PHE33 4.7 7.1 1.0 CA A:GLU34 4.7 10.8 1.0 CB A:ILE36 4.8 17.2 1.0 CG A:LYS20 4.8 20.0 1.0

Iodine binding site 2 out of 22 in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with the Potent Antiviral Inhibitor Grl-0519A


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 Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with the Potent Antiviral Inhibitor Grl-0519A within 5.0Å range: probe atom residue distance (Å) B Occ A:I203 b:25.5 occ:0.30 O B:HOH1009 3.5 16.8 1.0 NE1 A:TRP6 3.7 15.3 1.0 CZ2 A:TRP6 4.3 20.2 1.0 CE2 A:TRP6 4.4 17.4 1.0 CG2 A:THR4 4.5 14.6 1.0 CD1 A:TRP6 4.9 13.4 1.0

Iodine binding site 3 out of 22 in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with the Potent Antiviral Inhibitor Grl-0519A


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 Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with the Potent Antiviral Inhibitor Grl-0519A within 5.0Å range: probe atom residue distance (Å) B Occ A:I204 b:20.4 occ:0.60 O A:ACT216 2.5 21.6 0.4 O A:HOH345 3.4 16.1 0.4 C A:ACT216 3.6 1.8 0.4 NH2 A:ARG57 3.9 26.2 1.0 OXT A:ACT216 4.0 16.9 0.4 CH3 A:ACT216 4.8 11.6 0.4 CZ A:ARG57 4.9 22.0 1.0

Iodine binding site 4 out of 22 in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with the Potent Antiviral Inhibitor Grl-0519A


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 Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with the Potent Antiviral Inhibitor Grl-0519A within 5.0Å range: probe atom residue distance (Å) B Occ A:I205 b:22.8 occ:0.30 I A:IOD206 2.5 26.3 0.4 O A:HOH335 3.2 27.1 1.0 O A:HOH342 3.6 17.8 0.5 N A:THR12 3.6 10.1 1.0 CB A:VAL11 3.8 14.2 1.0 O A:HOH323 3.8 27.9 1.0 CA A:VAL11 3.8 11.9 1.0 CG1 A:VAL11 4.0 20.0 1.0 C A:VAL11 4.3 9.8 1.0 CB A:THR12 4.4 17.8 1.0 OG1 A:THR12 4.4 17.4 1.0 CA A:THR12 4.6 12.1 1.0 O A:THR12 4.7 21.0 1.0 O A:PHE10 4.8 15.1 1.0

Iodine binding site 5 out of 22 in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with the Potent Antiviral Inhibitor Grl-0519A


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with the Potent Antiviral Inhibitor Grl-0519A within 5.0Å range: probe atom residue distance (Å) B Occ A:I206 b:26.3 occ:0.40 I A:IOD205 2.5 22.8 0.3 O A:HOH342 3.1 17.8 0.5 CB A:ALA67 3.9 35.2 1.0 O A:HOH323 4.0 27.9 1.0 CZ B:PHE99 4.0 25.8 1.0 CG1 A:VAL11 4.1 20.0 1.0 CG A:PRO1 4.1 19.8 1.0 CE2 B:PHE99 4.2 25.6 1.0 CB A:VAL11 4.4 14.2 1.0 CA A:ALA67 4.5 23.5 1.0 CD A:PRO1 4.6 22.6 1.0 N A:ALA67 4.7 24.0 1.0 CG2 A:ILE66 5.0 25.1 1.0

Iodine binding site 6 out of 22 in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with the Potent Antiviral Inhibitor Grl-0519A


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with the Potent Antiviral Inhibitor Grl-0519A within 5.0Å range: probe atom residue distance (Å) B Occ A:I207 b:25.9 occ:0.30 N A:GLU21 3.4 10.4 1.0 ND2 A:ASN83 3.7 10.3 1.0 O A:GLU21 3.8 13.1 1.0 CB A:LYS20 4.0 14.2 1.0 CD A:LYS20 4.0 24.3 1.0 CB A:GLU21 4.0 21.4 1.0 CA A:LYS20 4.1 14.2 1.0 CA A:GLU21 4.2 11.7 1.0 C A:LYS20 4.3 15.6 1.0 I A:IOD208 4.4 30.1 0.2 C A:GLU21 4.5 12.8 1.0 I A:IOD202 4.6 14.9 0.7 O A:HOH314 4.7 22.7 1.0 CG A:LYS20 4.7 20.0 1.0 CG A:ASN83 5.0 11.1 1.0

Iodine binding site 7 out of 22 in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with the Potent Antiviral Inhibitor Grl-0519A


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with the Potent Antiviral Inhibitor Grl-0519A within 5.0Å range: probe atom residue distance (Å) B Occ A:I208 b:30.1 occ:0.20 O A:HOH340 1.8 14.2 0.8 O A:GLU21 3.5 13.1 1.0 CG2 A:VAL82 3.7 24.9 1.0 ND2 A:ASN83 3.8 10.3 1.0 CE1 A:PHE10 3.9 11.7 1.0 N A:ASN83 4.0 11.9 1.0 I A:IOD211 4.1 35.5 0.2 CB A:ASN83 4.2 7.3 1.0 CG A:ASN83 4.2 11.1 1.0 C A:GLU21 4.2 12.8 1.0 CG A:GLU21 4.3 24.0 1.0 I A:IOD207 4.4 25.9 0.3 CD1 A:PHE10 4.5 17.0 1.0 CA A:ALA22 4.6 6.4 1.0 CB A:GLU21 4.6 21.4 1.0 CA A:ASN83 4.7 10.8 1.0 N A:ALA22 4.7 7.3 1.0 CZ A:PHE10 4.7 15.4 1.0 O A:ASN83 4.8 9.7 1.0 CA A:VAL82 4.9 8.9 1.0 CB A:VAL82 4.9 19.4 1.0 C A:VAL82 4.9 10.8 1.0 CA A:GLU21 5.0 11.7 1.0

Iodine binding site 8 out of 22 in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with the Potent Antiviral Inhibitor Grl-0519A


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with the Potent Antiviral Inhibitor Grl-0519A within 5.0Å range: probe atom residue distance (Å) B Occ A:I209 b:23.3 occ:0.20 O A:GLU65 3.3 20.0 1.0 O A:HOH323 3.8 27.9 1.0 N A:LYS14 3.9 16.0 1.0 O A:THR12 4.0 21.0 1.0 C A:GLU65 4.0 17.5 1.0 CG2 A:THR12 4.1 18.0 1.0 CB A:GLU65 4.1 27.6 1.0 CG A:GLU65 4.1 49.3 1.0 CA A:VAL13 4.4 14.2 1.0 CB A:LYS14 4.4 16.6 1.0 C A:THR12 4.4 15.9 1.0 C A:VAL13 4.5 16.7 1.0 CD2 A:LEU19 4.5 34.7 1.0 N A:ILE66 4.6 19.4 1.0 CA A:ILE66 4.6 24.6 1.0 N A:VAL13 4.7 11.1 1.0 CA A:GLU65 4.7 29.1 1.0 CA A:LYS14 4.8 14.3 1.0 CB A:THR12 4.8 17.8 1.0 N A:ALA67 4.8 24.0 1.0 CD A:GLU65 4.9 67.0 1.0 OE1 A:GLU65 4.9 84.0 1.0

Iodine binding site 9 out of 22 in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with the Potent Antiviral Inhibitor Grl-0519A


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with the Potent Antiviral Inhibitor Grl-0519A within 5.0Å range: probe atom residue distance (Å) B Occ A:I210 b:39.1 occ:0.20 N A:THR4 3.3 13.1 1.0 OG1 A:THR4 3.5 18.5 1.0 CA A:ILE3 3.7 11.8 1.0 O A:HOH301 4.0 14.8 1.0 C A:ILE3 4.0 12.0 1.0 O A:GLN2 4.1 16.6 1.0 CG2 A:ILE3 4.2 14.2 1.0 CA A:THR4 4.2 11.3 1.0 O A:THR4 4.2 11.2 1.0 CB A:THR4 4.4 16.4 1.0 O A:HOH305 4.4 17.8 1.0 CB A:ILE3 4.5 15.1 1.0 C A:THR4 4.6 9.4 1.0 CG2 A:THR4 4.7 14.6 1.0 N A:ILE3 4.8 9.2 1.0 C A:GLN2 4.9 11.0 1.0 CG1 A:ILE3 4.9 19.8 1.0 O A:HOH312 5.0 14.4 1.0

Iodine binding site 10 out of 22 in the Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with the Potent Antiviral Inhibitor Grl-0519A


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of Crystal Structure of Multidrug Resistant Hiv-1 Protease Clinical Isolate PR20 with the Potent Antiviral Inhibitor Grl-0519A within 5.0Å range: probe atom residue distance (Å) B Occ A:I211 b:35.5 occ:0.20 O A:HOH340 3.9 14.2 0.8 CG2 A:VAL82 3.9 24.9 1.0 I A:IOD208 4.1 30.1 0.2 CZ A:PHE10 4.1 15.4 1.0 NH1 A:ARG8 4.2 28.0 1.0 CB A:VAL82 4.5 19.4 1.0 CE1 A:PHE10 4.6 11.7 1.0 O A:PRO81 4.8 13.5 1.0 CE2 A:PHE10 5.0 16.4 1.0

J.Agniswamy, C.H.Shen, Y.F.Wang, A.K.Ghosh, K.V.Rao, C.X.Xu, J.M.Sayer, J.M.Louis, I.T.Weber. Extreme Multidrug Resistant Hiv-1 Protease with 20 Mutations Is Resistant to Novel Protease Inhibitors with P1'-Pyrrolidinone or P2-Tris-Tetrahydrofuran. J.Med.Chem. V. 56 4017 2013.
ISSN: ISSN 0022-2623
PubMed: 23590295
DOI: 10.1021/JM400231V