Iodine in PDB 8cev: Crystal Structure of Monkeypox Virus Methyltransferase VP39 in Complex with Inhibitor TO1119

All present enzymatic activity of Crystal Structure of Monkeypox Virus Methyltransferase VP39 in Complex with Inhibitor TO1119:
2.1.1.57;

The structure of Crystal Structure of Monkeypox Virus Methyltransferase VP39 in Complex with Inhibitor TO1119, PDB code: 8cev was solved by M.Klima, J.Silhan, E.Boura, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.46 / 2.14
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.282, 84.511, 155.049, 90, 90, 90
R / Rfree (%)	21.3 / 24.4

The binding sites of Iodine atom in the Crystal Structure of Monkeypox Virus Methyltransferase VP39 in Complex with Inhibitor TO1119 (pdb code 8cev). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Crystal Structure of Monkeypox Virus Methyltransferase VP39 in Complex with Inhibitor TO1119, PDB code: 8cev:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Crystal Structure of Monkeypox Virus Methyltransferase VP39 in Complex with Inhibitor TO1119


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 Monkeypox Virus Methyltransferase VP39 in Complex with Inhibitor TO1119 within 5.0Å range: probe atom residue distance (Å) B Occ A:I401 b:63.6 occ:1.00 I15 A:UG9401 0.0 63.6 1.0 C14 A:UG9401 2.1 37.0 1.0 C16 A:UG9401 3.1 28.2 1.0 C13 A:UG9401 3.2 27.0 1.0 O A:HOH639 3.2 38.1 1.0 O A:HOH648 3.3 24.1 1.0 N7 A:UG9401 3.6 29.4 1.0 C8 A:UG9401 3.8 26.6 1.0 ND2 A:ASN156 3.9 24.3 1.0 N17 A:UG9401 4.3 31.3 1.0 O A:HOH671 4.3 47.7 1.0 O A:HOH636 4.3 48.6 1.0 C12 A:UG9401 4.3 28.6 1.0 CD2 A:LEU159 4.4 25.2 1.0 CB A:VAL139 4.5 25.6 1.0 C A:SER141 4.8 58.6 1.0 C A:ARG140 4.9 36.5 1.0 O A:ARG140 4.9 32.0 1.0 CG A:ASN156 4.9 28.3 1.0 N A:ARG140 4.9 27.1 1.0

Iodine binding site 2 out of 2 in the Crystal Structure of Monkeypox Virus Methyltransferase VP39 in Complex with Inhibitor TO1119


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 Monkeypox Virus Methyltransferase VP39 in Complex with Inhibitor TO1119 within 5.0Å range: probe atom residue distance (Å) B Occ B:I401 b:54.3 occ:1.00 I15 B:UG9401 0.0 54.3 1.0 C14 B:UG9401 2.1 41.0 1.0 C16 B:UG9401 3.1 31.8 1.0 C13 B:UG9401 3.2 31.5 1.0 O B:HOH551 3.3 36.2 1.0 N7 B:UG9401 3.6 30.1 1.0 C8 B:UG9401 3.8 39.2 1.0 OD1 B:ASN156 3.8 32.6 1.0 N17 B:UG9401 4.3 40.6 1.0 C12 B:UG9401 4.3 38.7 1.0 CB B:VAL139 4.3 38.3 1.0 CE1 B:PHE115 4.4 41.7 1.0 CD2 B:LEU159 4.5 31.8 1.0 CG2 B:VAL139 4.7 38.5 1.0 O B:ARG140 4.8 43.1 1.0 CZ B:PHE115 4.9 45.0 1.0 CG B:ASN156 4.9 38.6 1.0 CG1 B:VAL139 5.0 35.6 1.0

J.Silhan, M.Klima, E.Boura. Crystal Structure of Monkeypox Virus Methyltransferase VP39 in Complex with Inhibitor TO1119 To Be Published.