Iodine in PDB 2vlw: Crystal Structure of the Muscarinic Toxin MT7 DIIODOTYR51 Derivative.

The structure of Crystal Structure of the Muscarinic Toxin MT7 DIIODOTYR51 Derivative., PDB code: 2vlw was solved by R.Menez, V.Granata, G.Mourier, C.Fruchart-Gaillard, A.Menez, D.Servant, E.A.Stura, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.13 / 1.39
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	26.766, 56.577, 45.308, 90.00, 95.17, 90.00
R / Rfree (%)	19.9 / 21.2

The binding sites of Iodine atom in the Crystal Structure of the Muscarinic Toxin MT7 DIIODOTYR51 Derivative. (pdb code 2vlw). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 4 binding sites of Iodine where determined in the Crystal Structure of the Muscarinic Toxin MT7 DIIODOTYR51 Derivative., PDB code: 2vlw:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in the Crystal Structure of the Muscarinic Toxin MT7 DIIODOTYR51 Derivative.


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 the Muscarinic Toxin MT7 DIIODOTYR51 Derivative. within 5.0Å range: probe atom residue distance (Å) B Occ A:I51 b:14.8 occ:1.00 I1 A:TYI51 0.0 14.8 1.0 CE1 A:TYI51 2.1 14.1 1.0 CZ A:TYI51 3.0 13.9 1.0 OH A:TYI51 3.0 16.6 1.0 CD1 A:TYI51 3.1 14.1 1.0 N B:TYR30 3.4 8.5 1.0 CA B:TYR30 3.7 9.8 1.0 C B:GLN29 3.7 8.4 1.0 O B:TRP28 3.7 8.4 1.0 CB B:TYR30 3.8 11.1 1.0 CH3 A:ACT1067 3.8 12.5 1.0 C B:TRP28 3.8 8.5 1.0 CB B:TRP28 3.9 7.7 1.0 O B:TYI51 3.9 7.7 1.0 N B:GLN29 4.0 8.2 1.0 O A:ACT1067 4.0 13.3 1.0 CA B:GLN29 4.1 8.4 1.0 O B:ARG52 4.1 8.0 1.0 C A:ACT1067 4.1 13.0 1.0 C B:ARG52 4.2 7.7 1.0 CG2 B:VAL54 4.2 9.3 1.0 O B:GLN29 4.3 8.0 1.0 CB B:TYR36 4.3 13.1 1.0 CE2 A:TYI51 4.4 14.9 1.0 CG A:TYI51 4.4 14.0 1.0 CA B:ARG52 4.4 7.5 1.0 CA B:TRP28 4.5 7.6 1.0 CD2 B:TYR30 4.7 13.8 1.0 CG B:TYR30 4.7 12.7 1.0 N B:ASP53 4.9 8.7 1.0 OXT A:ACT1067 4.9 16.7 1.0 CD2 A:TYI51 4.9 15.7 1.0 C B:TYI51 5.0 8.2 1.0

Iodine binding site 2 out of 4 in the Crystal Structure of the Muscarinic Toxin MT7 DIIODOTYR51 Derivative.


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 the Muscarinic Toxin MT7 DIIODOTYR51 Derivative. within 5.0Å range: probe atom residue distance (Å) B Occ A:I51 b:23.1 occ:0.50 I2 A:TYI51 0.0 23.1 0.5 CE2 A:TYI51 2.1 14.9 1.0 O A:HOH2012 2.9 28.0 1.0 O A:HOH2030 3.0 35.8 1.0 CD2 A:TYI51 3.0 15.7 1.0 CZ A:TYI51 3.1 13.9 1.0 OH A:TYI51 3.4 16.6 1.0 O A:HOH2080 3.5 23.6 1.0 O A:HOH2081 3.8 27.9 1.0 CE2 A:TYR30 3.9 16.5 1.0 OXT A:ACT1067 4.0 16.7 1.0 O B:HOH2042 4.0 32.5 1.0 CD2 A:TYR30 4.3 12.7 1.0 CG A:TYI51 4.3 14.0 1.0 CZ A:TYR30 4.4 15.6 1.0 CE1 A:TYI51 4.4 14.1 1.0 CD2 B:TYR36 4.6 15.2 1.0 OH A:TYR30 4.7 17.2 1.0 O B:PRO33 4.7 18.2 1.0 C A:ACT1067 4.8 13.0 1.0 CE2 B:TYR36 4.9 15.0 1.0 CD1 A:TYI51 4.9 14.1 1.0

Iodine binding site 3 out of 4 in the Crystal Structure of the Muscarinic Toxin MT7 DIIODOTYR51 Derivative.


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 the Muscarinic Toxin MT7 DIIODOTYR51 Derivative. within 5.0Å range: probe atom residue distance (Å) B Occ B:I51 b:15.2 occ:1.00 I1 B:TYI51 0.0 15.2 1.0 CE1 B:TYI51 2.1 14.2 1.0 CZ B:TYI51 3.0 16.5 1.0 OH B:TYI51 3.0 18.4 1.0 CD1 B:TYI51 3.2 13.7 1.0 N A:TYR30 3.4 9.2 1.0 C A:GLN29 3.7 8.4 1.0 O A:TRP28 3.7 8.7 1.0 OXT A:ACT1067 3.7 16.7 1.0 CA A:TYR30 3.7 10.1 1.0 C A:TRP28 3.8 9.2 1.0 CB A:TYR30 3.9 11.1 1.0 CB A:TRP28 3.9 8.3 1.0 O A:TYI51 3.9 8.1 1.0 O A:ACT1067 4.0 13.3 1.0 N A:GLN29 4.0 8.2 1.0 C A:ACT1067 4.0 13.0 1.0 CA A:GLN29 4.1 8.7 1.0 O A:ARG52 4.1 9.6 1.0 CG2 A:VAL54 4.2 8.2 1.0 C A:ARG52 4.2 8.4 1.0 O A:GLN29 4.3 8.7 1.0 CB A:TYR36 4.4 13.2 1.0 CE2 B:TYI51 4.4 13.7 1.0 CA A:ARG52 4.4 8.5 1.0 CG B:TYI51 4.4 14.0 1.0 CA A:TRP28 4.5 8.0 1.0 CD2 A:TYR30 4.7 12.7 1.0 CG A:TYR30 4.8 13.7 1.0 N A:ASP53 4.9 9.3 1.0 C A:TYI51 4.9 8.4 1.0 CD2 B:TYI51 5.0 13.9 1.0 CH3 A:ACT1067 5.0 12.5 1.0

Iodine binding site 4 out of 4 in the Crystal Structure of the Muscarinic Toxin MT7 DIIODOTYR51 Derivative.


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 the Muscarinic Toxin MT7 DIIODOTYR51 Derivative. within 5.0Å range: probe atom residue distance (Å) B Occ B:I51 b:22.7 occ:0.50 I2 B:TYI51 0.0 22.7 0.5 CE2 B:TYI51 2.1 13.7 1.0 O B:HOH2002 2.9 28.4 1.0 CD2 B:TYI51 3.0 13.9 1.0 CZ B:TYI51 3.1 16.5 1.0 OH B:TYI51 3.3 18.4 1.0 O B:HOH2086 3.5 25.3 1.0 O A:HOH2033 3.6 22.6 1.0 O A:HOH2081 3.8 27.9 1.0 CH3 A:ACT1067 3.8 12.5 1.0 CE2 B:TYR30 3.8 15.9 1.0 CD2 B:TYR30 4.3 13.8 1.0 CG B:TYI51 4.3 14.0 1.0 CZ B:TYR30 4.4 15.4 1.0 CE1 B:TYI51 4.5 14.2 1.0 CD1 A:TYR36 4.5 13.7 1.0 OH B:TYR30 4.6 16.8 1.0 O A:PRO33 4.7 18.8 1.0 CE1 A:TYR36 4.8 14.9 1.0 C A:ACT1067 4.9 13.0 1.0 CD1 B:TYI51 4.9 13.7 1.0

C.Fruchart-Gaillard, G.Mourier, C.Marquer, E.Stura, N.J.M.Birdsall, D.Servent. Different Interactions Between MT7 Toxin and the Human Muscarinic M1 Receptor in Its Free and N- Methylscopolamine-Occupied States. Mol.Pharmacol. V. 74 1554 2008.
ISSN: ISSN 0026-895X
PubMed: 18784346
DOI: 10.1124/MOL.108.050773