Iodine in PDB 4pns: Crystal Structure of Human Tankyrase 2 in Complex with INH2BP.

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with INH2BP.:
2.4.2.30;

The structure of Crystal Structure of Human Tankyrase 2 in Complex with INH2BP., PDB code: 4pns was solved by W.Qiu, R.Lam, V.Romanov, R.Gordon, S.Gebremeskel, J.Vodsedalek, C.Thompson, I.Beletskaya, K.P.Battaile, E.F.Pai, N.Y.Chirgadze, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.25 / 1.65
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	73.920, 79.500, 153.610, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 20.9

The structure of Crystal Structure of Human Tankyrase 2 in Complex with INH2BP. also contains other interesting chemical elements:

Zinc

(Zn)

4 atoms

The binding sites of Iodine atom in the Crystal Structure of Human Tankyrase 2 in Complex with INH2BP. (pdb code 4pns). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the Crystal Structure of Human Tankyrase 2 in Complex with INH2BP., PDB code: 4pns:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in the Crystal Structure of Human Tankyrase 2 in Complex with INH2BP.


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 Tankyrase 2 in Complex with INH2BP. within 5.0Å range: probe atom residue distance (Å) B Occ A:I1202 b:86.1 occ:1.00 I13 A:32Y1202 0.0 86.1 1.0 C12 A:32Y1202 2.0 57.0 1.0 C11 A:32Y1202 3.0 41.9 1.0 C02 A:32Y1202 3.0 45.8 1.0 N01 A:32Y1202 3.2 43.9 1.0 C10 A:32Y1202 3.3 36.8 1.0 O A:HOH1490 3.8 18.7 1.0 CE1 A:TYR1071 3.9 30.1 1.0 CD1 A:TYR1060 4.0 18.7 1.0 CG A:TYR1060 4.2 19.2 1.0 CD1 A:TYR1071 4.2 26.1 1.0 CB A:TYR1060 4.3 18.6 1.0 C05 A:32Y1202 4.3 35.0 1.0 C03 A:32Y1202 4.4 35.9 1.0 CE1 A:TYR1060 4.6 19.5 1.0 C09 A:32Y1202 4.6 35.4 1.0 CZ A:TYR1071 4.7 35.7 1.0 O A:HOH1444 4.7 49.0 1.0 O A:HOH1491 4.7 48.4 1.0 O A:HOH1446 4.8 25.6 1.0 CD2 A:TYR1060 4.8 20.7 1.0 C04 A:32Y1202 4.9 36.8 1.0 CG1 A:ILE1075 4.9 36.0 1.0

Iodine binding site 2 out of 3 in the Crystal Structure of Human Tankyrase 2 in Complex with INH2BP.


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 Human Tankyrase 2 in Complex with INH2BP. within 5.0Å range: probe atom residue distance (Å) B Occ B:I1202 b:90.2 occ:1.00 I13 B:32Y1202 0.0 90.2 1.0 C12 B:32Y1202 2.0 59.3 1.0 C11 B:32Y1202 3.0 42.3 1.0 C02 B:32Y1202 3.0 48.4 1.0 N01 B:32Y1202 3.2 46.0 1.0 C10 B:32Y1202 3.3 34.7 1.0 O B:HOH1540 3.4 53.4 1.0 CE1 B:TYR1071 3.8 26.1 1.0 O B:HOH1480 3.9 46.9 1.0 CD1 B:TYR1060 4.0 17.4 1.0 O B:HOH1364 4.1 18.9 1.0 CG B:TYR1060 4.1 16.1 1.0 CD1 B:TYR1071 4.2 23.8 1.0 CB B:TYR1060 4.3 16.6 1.0 C05 B:32Y1202 4.3 37.2 1.0 C03 B:32Y1202 4.3 42.9 1.0 CZ B:TYR1071 4.5 32.2 1.0 CE1 B:TYR1060 4.6 20.4 1.0 C09 B:32Y1202 4.6 32.0 1.0 CD2 B:TYR1060 4.7 18.7 1.0 OH B:TYR1071 4.8 38.5 1.0 O B:HOH1444 4.8 59.3 1.0 C04 B:32Y1202 4.9 40.1 1.0

Iodine binding site 3 out of 3 in the Crystal Structure of Human Tankyrase 2 in Complex with INH2BP.


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 Human Tankyrase 2 in Complex with INH2BP. within 5.0Å range: probe atom residue distance (Å) B Occ C:I1202 b:79.4 occ:1.00 I13 C:32Y1202 0.0 79.4 1.0 C12 C:32Y1202 2.1 44.0 1.0 C11 C:32Y1202 3.0 28.7 1.0 C02 C:32Y1202 3.1 32.4 1.0 C10 C:32Y1202 3.3 23.9 1.0 N01 C:32Y1202 3.3 30.6 1.0 O C:HOH1346 3.7 15.0 1.0 CE1 C:TYR1071 4.0 23.7 1.0 CD1 C:ILE1075 4.1 40.6 1.0 O C:HOH1446 4.2 37.2 1.0 CD1 C:TYR1060 4.3 17.0 1.0 CD1 C:TYR1071 4.3 21.7 1.0 CG C:TYR1060 4.4 16.2 1.0 C05 C:32Y1202 4.4 23.1 1.0 CB C:TYR1060 4.4 14.0 1.0 C03 C:32Y1202 4.4 23.3 1.0 O C:HOH1549 4.5 48.1 1.0 O C:HOH1501 4.5 58.6 1.0 O C:HOH1389 4.6 23.7 1.0 C09 C:32Y1202 4.7 20.6 1.0 CZ C:TYR1071 4.7 26.8 1.0 CE1 C:TYR1060 4.9 18.5 1.0 C04 C:32Y1202 5.0 24.9 1.0

W.Qiu, R.Lam, O.Voytyuk, V.Romanov, R.Gordon, S.Gebremeskel, J.Vodsedalek, C.Thompson, I.Beletskaya, K.P.Battaile, E.F.Pai, R.Rottapel, N.Y.Chirgadze. Insights Into the Binding of Parp Inhibitors to the Catalytic Domain of Human Tankyrase-2 Acta Crystallogr.,Sect.D V. D70 2740 2014.
ISSN: ESSN 1399-0047
DOI: 10.1107/S1399004714017660