Iodine in PDB 1ml7: Crystal Structure of Nitrophorin 4 Complexed with 4-Iodopyrazole

The structure of Crystal Structure of Nitrophorin 4 Complexed with 4-Iodopyrazole, PDB code: 1ml7 was solved by R.E.Berry, X.D.Ding, A.Weichsel, W.R.Montfort, F.A.Walker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.40 / 1.25
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	70.404, 42.763, 52.769, 90.00, 94.05, 90.00
R / Rfree (%)	14.5 / 19.4

The structure of Crystal Structure of Nitrophorin 4 Complexed with 4-Iodopyrazole also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Iodine atom in the Crystal Structure of Nitrophorin 4 Complexed with 4-Iodopyrazole (pdb code 1ml7). 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 Nitrophorin 4 Complexed with 4-Iodopyrazole, PDB code: 1ml7:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Crystal Structure of Nitrophorin 4 Complexed with 4-Iodopyrazole


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 Nitrophorin 4 Complexed with 4-Iodopyrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:I186 b:10.5 occ:1.00 I4 A:PYZ186 0.0 10.5 1.0 C4 A:PYZ186 2.0 8.0 1.0 C3 A:PYZ186 3.1 7.3 1.0 C5 A:PYZ186 3.1 7.6 1.0 OD2 A:ASP35 3.3 13.6 1.0 O A:GLY131 3.7 9.7 1.0 O A:HOH238 3.8 8.0 1.0 CB A:ASP35 3.8 20.7 1.0 CG A:ASP35 3.9 19.8 1.0 CG1 A:VAL36 4.1 14.1 1.0 N2 A:PYZ186 4.2 6.6 1.0 O A:HOH278 4.2 22.0 1.0 N1 A:PYZ186 4.2 6.8 1.0 CB A:LEU133 4.4 7.7 1.0 CD2 A:LEU130 4.4 20.7 1.0 CB A:LEU130 4.5 15.1 1.0 N A:GLY131 4.6 11.5 1.0 C A:GLY131 4.7 7.8 1.0 OD1 A:ASP35 4.9 20.2 1.0 CD2 A:LEU133 4.9 11.4 1.0 CD1 A:LEU133 4.9 16.9 1.0

Iodine binding site 2 out of 2 in the Crystal Structure of Nitrophorin 4 Complexed with 4-Iodopyrazole


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 Nitrophorin 4 Complexed with 4-Iodopyrazole within 5.0Å range: probe atom residue distance (Å) B Occ A:I187 b:9.8 occ:0.50 I4 A:PYZ187 0.0 9.8 0.5 C4 A:PYZ187 2.1 13.4 0.5 C3 A:PYZ187 3.1 11.2 0.5 C5 A:PYZ187 3.1 10.9 0.5 CE1 A:TYR104 4.0 7.9 1.0 N2 A:PYZ187 4.2 13.0 0.5 N1 A:PYZ187 4.3 13.2 0.5 CD1 A:TYR104 4.4 6.5 1.0 N A:GLY102 4.5 21.1 1.0 CZ A:TYR104 4.7 6.5 1.0 CA A:GLY102 4.9 16.2 1.0 OH A:TYR104 5.0 7.4 1.0

R.E.Berry, X.D.Ding, T.K.Shokhireva, A.Weichsel, W.R.Montfort, F.A.Walker. Axial Ligand Complexes of the Rhodnius Nitrophorins: Reduction Potentials, Binding Constants, Epr Spectra, and Structures of the 4-Iodopyrazole and Imidazole Complexes of NP4 J.Biol.Inorg.Chem. V. 9 135 2004.
ISSN: ISSN 0949-8257
PubMed: 14673714
DOI: 10.1007/S00775-003-0505-0