Iodine in PDB 4l6c: Crystal Structure of Human Mitochondrial Deoxyribonucleotidase in Complex with the Inhibitor Pib-T

The structure of Crystal Structure of Human Mitochondrial Deoxyribonucleotidase in Complex with the Inhibitor Pib-T, PDB code: 4l6c was solved by P.Pachl, J.Brynda, P.Rezacova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.84 / 1.80
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	73.810, 73.810, 105.510, 90.00, 90.00, 90.00
R / Rfree (%)	15 / 17.2

The structure of Crystal Structure of Human Mitochondrial Deoxyribonucleotidase in Complex with the Inhibitor Pib-T also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Iodine atom in the Crystal Structure of Human Mitochondrial Deoxyribonucleotidase in Complex with the Inhibitor Pib-T (pdb code 4l6c). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the Crystal Structure of Human Mitochondrial Deoxyribonucleotidase in Complex with the Inhibitor Pib-T, PDB code: 4l6c:

Iodine binding site 1 out of 1 in the Crystal Structure of Human Mitochondrial Deoxyribonucleotidase in Complex with the Inhibitor Pib-T


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 Human Mitochondrial Deoxyribonucleotidase in Complex with the Inhibitor Pib-T within 5.0Å range: probe atom residue distance (Å) B Occ A:I303 b:37.8 occ:0.85 I1 A:0BT303 0.0 37.8 0.8 CAX A:0BT303 2.1 31.0 0.8 CAW A:0BT303 3.0 31.0 0.8 CAY A:0BT303 3.0 29.1 0.8 O A:ARG163 3.2 20.0 1.0 C A:ARG163 4.0 15.2 1.0 CA A:ARG163 4.0 13.3 1.0 NE A:ARG163 4.0 23.4 1.0 OG A:SER131 4.0 18.5 1.0 CB A:ARG163 4.1 16.5 1.0 CZ A:ARG163 4.2 28.2 1.0 CB A:SER131 4.2 15.8 1.0 CD A:ARG163 4.3 21.3 1.0 O A:HOH469 4.3 34.5 1.0 NH1 A:ARG177 4.3 29.6 1.0 CAV A:0BT303 4.3 28.7 0.8 CAZ A:0BT303 4.4 26.9 0.8 NH2 A:ARG163 4.6 24.5 1.0 NH1 A:ARG163 4.6 23.0 1.0 O A:HOH561 4.7 45.5 1.0 CG A:ARG163 4.7 20.8 1.0 O A:HOH560 4.7 48.3 1.0 CAU A:0BT303 4.8 26.6 0.8

O.Simak, P.Pachl, M.Fabry, M.Budesinsky, T.Jandusik, A.Hnizda, R.Sklenickova, M.Petrova, V.Veverka, P.Rezacova, J.Brynda, I.Rosenberg. Conformationally Constrained Nucleoside Phosphonic Acids - Potent Inhibitors of Human Mitochondrial and Cytosolic 5'(3')-Nucleotidases. Org.Biomol.Chem. V. 12 7971 2014.
ISSN: ISSN 1477-0520
PubMed: 25178098
DOI: 10.1039/C4OB01332H