Iodine in PDB 7thh: Sud-C and UBL2 Domains of Sars Cov-2 NSP3 Protein

All present enzymatic activity of Sud-C and UBL2 Domains of Sars Cov-2 NSP3 Protein:
3.4.19.12;

The structure of Sud-C and UBL2 Domains of Sars Cov-2 NSP3 Protein, PDB code: 7thh was solved by J.Osipiuk, R.Jedrzejczak, M.Endres, P.Wydorski, L.Joachimiak, A.Joachimiak, Center For Structural Genomics Of Infectious Diseases(Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.39 / 1.32
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	30.173, 113.693, 109.688, 90, 93.02, 90
R / Rfree (%)	14.5 / 19.1

The structure of Sud-C and UBL2 Domains of Sars Cov-2 NSP3 Protein also contains other interesting chemical elements:

Chlorine

(Cl)

6 atoms

The binding sites of Iodine atom in the Sud-C and UBL2 Domains of Sars Cov-2 NSP3 Protein (pdb code 7thh). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the Sud-C and UBL2 Domains of Sars Cov-2 NSP3 Protein, PDB code: 7thh:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in the Sud-C and UBL2 Domains of Sars Cov-2 NSP3 Protein


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Sud-C and UBL2 Domains of Sars Cov-2 NSP3 Protein within 5.0Å range: probe atom residue distance (Å) B Occ B:I901 b:18.3 occ:0.90 N B:GLY730 3.5 17.4 1.0 O B:HOH1034 3.6 19.2 1.0 N B:ASP729 3.9 17.1 1.0 CD1 B:TYR718 3.9 16.0 1.0 CB B:HIS727 4.0 17.1 1.0 CA B:GLY730 4.1 18.2 1.0 C B:HIS727 4.3 15.1 1.0 N B:LEU728 4.3 16.1 1.0 CE1 B:TYR718 4.3 17.5 1.0 C B:LEU728 4.3 15.2 1.0 CD2 B:LEU705 4.4 22.9 1.0 O B:HIS727 4.4 16.5 1.0 CA B:LEU728 4.5 17.5 1.0 C B:ASP729 4.5 18.4 1.0 CD1 B:LEU705 4.5 22.3 1.0 CA B:ASP729 4.5 17.6 1.0 CB B:LEU705 4.6 17.8 1.0 CA B:HIS727 4.8 16.5 1.0 CG B:LEU705 4.8 20.2 1.0 CG B:TYR718 4.8 15.2 1.0 O B:HOH1069 4.9 28.5 1.0

Iodine binding site 2 out of 3 in the Sud-C and UBL2 Domains of Sars Cov-2 NSP3 Protein


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Sud-C and UBL2 Domains of Sars Cov-2 NSP3 Protein within 5.0Å range: probe atom residue distance (Å) B Occ C:I901 b:21.2 occ:0.90 O B:HOH1118 3.5 52.5 1.0 N C:GLY730 3.6 22.4 1.0 O C:HOH1025 3.7 20.2 1.0 ND2 B:ASN793 3.7 19.7 1.0 CB C:HIS727 4.0 17.5 1.0 O B:HOH1121 4.0 37.5 1.0 N C:ASP729 4.1 19.0 1.0 CD1 C:TYR718 4.1 15.8 1.0 CA C:GLY730 4.1 24.3 1.0 NH1 B:ARG748 4.1 56.9 1.0 N C:LEU728 4.3 18.2 1.0 C C:HIS727 4.3 17.2 1.0 C C:LEU728 4.4 18.1 1.0 CE1 C:TYR718 4.4 15.8 1.0 CD1 C:LEU705 4.4 20.7 1.0 CD2 C:LEU705 4.4 23.6 1.0 CA C:LEU728 4.5 18.5 1.0 O C:HIS727 4.5 18.6 1.0 C C:ASP729 4.6 22.8 1.0 CB C:LEU705 4.7 17.8 1.0 O C:HOH1074 4.7 33.2 1.0 CA C:ASP729 4.7 23.0 1.0 CG C:LEU705 4.7 19.1 1.0 CG B:ASN793 4.8 18.1 1.0 CA C:HIS727 4.8 16.7 1.0 CG C:TYR718 4.9 14.6 1.0 OD1 B:ASN793 5.0 20.0 1.0 CZ B:ARG748 5.0 52.1 1.0

Iodine binding site 3 out of 3 in the Sud-C and UBL2 Domains of Sars Cov-2 NSP3 Protein


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Sud-C and UBL2 Domains of Sars Cov-2 NSP3 Protein within 5.0Å range: probe atom residue distance (Å) B Occ C:I902 b:22.6 occ:0.55 O C:HOH1097 3.3 27.8 1.0 NH2 C:ARG748 3.7 43.1 1.0 CB C:SER769 4.0 20.5 1.0 O C:HOH1042 4.1 55.6 1.0 N C:SER769 4.1 19.2 1.0 CZ C:ARG745 4.2 23.2 1.0 C C:MET768 4.2 20.6 1.0 CA C:SER769 4.3 20.2 1.0 CB C:ARG748 4.3 22.2 1.0 NE C:ARG745 4.3 24.2 1.0 CD C:ARG748 4.3 36.3 1.0 NH1 C:ARG745 4.3 24.1 1.0 CB C:MET768 4.4 23.0 1.0 O C:MET768 4.5 21.6 1.0 CG C:ARG748 4.6 29.7 1.0 NH2 C:ARG745 4.6 23.7 1.0 CD C:ARG745 4.6 26.1 1.0 CZ C:ARG748 4.7 40.0 1.0 CA C:MET768 4.8 21.3 1.0 O C:HOH1130 4.9 27.5 1.0 NE C:ARG748 5.0 41.8 1.0

J.Osipiuk, R.Jedrzejczak, M.Endres, P.Wydorski, L.Joachimiak, A.Joachimiak, Center For Structural Genomics Of Infectious Diseases(Csgid). Sud-C and UBL2 Domains of Sars Cov-2 NSP3 Protein To Be Published.