Iodine in PDB 7u6z: Pertussis Toxin E129D Nad

All present enzymatic activity of Pertussis Toxin E129D Nad:
2.4.2.30;

The structure of Pertussis Toxin E129D Nad, PDB code: 7u6z was solved by D.R.Littler, T.Beddoe, A.Pulliainen, J.Rossjohn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.45 / 1.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	69.19, 34.56, 71.76, 90, 90, 90
R / Rfree (%)	19.4 / 21.4

The binding sites of Iodine atom in the Pertussis Toxin E129D Nad (pdb code 7u6z). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Pertussis Toxin E129D Nad, PDB code: 7u6z:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Pertussis Toxin E129D Nad


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Pertussis Toxin E129D Nad within 5.0Å range: probe atom residue distance (Å) B Occ B:I201 b:13.8 occ:1.00 O2D B:NAD202 3.4 17.7 1.0 NE2 B:HIS35 3.7 12.3 1.0 CB B:ASP129 3.7 14.4 1.0 CB B:SER52 3.7 7.5 1.0 OG B:SER52 3.8 10.2 1.0 CD1 B:LEU131 3.8 21.6 1.0 CA B:SER52 3.9 6.8 1.0 O B:TYR130 3.9 7.4 1.0 C6N B:NAD202 4.0 7.6 1.0 C2D B:NAD202 4.0 16.1 1.0 CG B:LEU131 4.0 15.2 1.0 CD2 B:HIS35 4.1 12.9 1.0 C B:TYR130 4.1 6.9 1.0 CD2 B:LEU36 4.1 17.0 1.0 O B:THR53 4.2 7.9 1.0 N B:TYR130 4.2 7.2 1.0 N B:THR53 4.2 6.0 1.0 CG B:ASP129 4.3 17.4 1.0 C5N B:NAD202 4.3 8.3 1.0 N B:LEU131 4.3 7.1 1.0 CA B:LEU131 4.4 6.7 1.0 OD2 B:ASP129 4.6 27.6 1.0 N1N B:NAD202 4.6 10.2 1.0 C B:ASP129 4.6 8.8 1.0 C B:SER52 4.6 5.8 1.0 CA B:ASP129 4.6 7.7 1.0 CB B:ALA100 4.6 10.2 1.0 CB B:LEU131 4.7 11.1 1.0 C1D B:NAD202 4.8 16.4 1.0 CA B:TYR130 4.8 7.9 1.0 CE1 B:HIS35 4.9 10.0 1.0 OD1 B:ASP129 4.9 19.6 1.0

Iodine binding site 2 out of 2 in the Pertussis Toxin E129D Nad


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Pertussis Toxin E129D Nad within 5.0Å range: probe atom residue distance (Å) B Occ A:I201 b:11.9 occ:1.00 O2D A:NAD202 3.4 16.1 1.0 CD1 A:LEU131 3.6 30.9 1.0 NE2 A:HIS35 3.7 10.5 1.0 CB A:SER52 3.7 7.1 1.0 OG A:SER52 3.8 8.2 1.0 CB A:ASP129 3.8 15.7 1.0 CA A:SER52 3.9 7.8 1.0 CD2 A:LEU36 3.9 13.2 1.0 O A:TYR130 3.9 9.0 1.0 CG A:LEU131 3.9 22.7 1.0 C6N A:NAD202 3.9 8.1 1.0 C2D A:NAD202 4.0 10.7 1.0 C A:TYR130 4.1 9.6 1.0 CD2 A:HIS35 4.1 10.5 1.0 O A:THR53 4.2 8.2 1.0 N A:THR53 4.2 7.4 1.0 N A:TYR130 4.3 9.5 1.0 N A:LEU131 4.3 8.8 1.0 C5N A:NAD202 4.3 9.6 1.0 CG A:ASP129 4.3 18.3 1.0 CA A:LEU131 4.4 9.4 1.0 N1N A:NAD202 4.5 6.7 1.0 C A:SER52 4.6 7.3 1.0 CB A:ALA100 4.6 10.4 1.0 C A:ASP129 4.6 10.2 1.0 CB A:LEU131 4.7 11.8 1.0 CA A:ASP129 4.7 11.0 1.0 C1D A:NAD202 4.8 9.8 1.0 OD2 A:ASP129 4.8 24.5 1.0 CA A:TYR130 4.8 8.9 1.0 OD1 A:ASP129 4.8 17.8 1.0 CE1 A:HIS35 4.9 10.6 1.0

M.Sakari, M.T.Tran, J.Rossjohn, A.T.Pulliainen, T.Beddoe, D.R.Littler. Crystal Structures of Pertussis Toxin with Nad + and Analogs Provide Structural Insights Into the Mechanism of Its Cytosolic Adp-Ribosylation Activity. J.Biol.Chem. V. 298 01892 2022.
ISSN: ESSN 1083-351X
PubMed: 35378130
DOI: 10.1016/J.JBC.2022.101892