Zinc in PDB 4m7b: Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor UPF1854

All present enzymatic activity of Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor UPF1854:
2.4.2.30;

The structure of Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor UPF1854, PDB code: 4m7b was solved by T.Karlberg, E.Camaioni, H.Schuler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.02 / 1.95
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.741, 96.734, 118.606, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 22.6

The binding sites of Zinc atom in the Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor UPF1854 (pdb code 4m7b). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor UPF1854, PDB code: 4m7b:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor UPF1854


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor UPF1854 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1201 b:33.6 occ:1.00 SG A:CYS1089 2.2 28.1 1.0 SG A:CYS1081 2.4 32.2 1.0 SG A:CYS1092 2.4 32.8 1.0 ND1 A:HIS1084 2.4 45.2 1.0 CB A:CYS1089 3.2 30.6 1.0 CB A:CYS1081 3.2 31.4 1.0 CB A:CYS1092 3.2 33.8 1.0 CG A:HIS1084 3.2 46.9 1.0 CE1 A:HIS1084 3.3 43.9 1.0 CB A:HIS1084 3.5 42.1 1.0 N A:HIS1084 3.9 34.9 1.0 N A:CYS1092 4.0 27.5 1.0 O A:HOH1394 4.1 41.6 1.0 CA A:CYS1092 4.2 31.4 1.0 CA A:HIS1084 4.3 39.1 1.0 CD2 A:HIS1084 4.3 50.3 1.0 NE2 A:HIS1084 4.3 44.0 1.0 CB A:VAL1083 4.4 40.8 1.0 CA A:CYS1089 4.6 27.4 1.0 CA A:CYS1081 4.7 31.8 1.0 O A:HOH1312 4.7 27.8 1.0 C A:VAL1083 4.8 40.7 1.0 CG1 A:VAL1083 4.8 43.4 1.0 CB A:ILE1091 4.8 34.6 1.0 N A:VAL1083 4.8 38.2 1.0 CA A:VAL1083 4.9 41.4 1.0

Zinc binding site 2 out of 2 in the Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor UPF1854


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Human Tankyrase 2 - Catalytic Parp Domain in Complex with An Inhibitor UPF1854 within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn1201 b:31.2 occ:1.00 SG C:CYS1089 2.1 26.7 1.0 ND1 C:HIS1084 2.1 35.4 1.0 SG C:CYS1081 2.4 30.2 1.0 SG C:CYS1092 2.5 34.6 1.0 CE1 C:HIS1084 2.9 40.6 1.0 CG C:HIS1084 3.1 40.0 1.0 CB C:CYS1089 3.2 27.8 1.0 CB C:CYS1081 3.3 28.1 1.0 CB C:CYS1092 3.3 30.2 1.0 CB C:HIS1084 3.6 32.9 1.0 N C:HIS1084 3.8 31.0 1.0 NE2 C:HIS1084 4.0 40.9 1.0 O C:HOH1358 4.1 37.0 1.0 N C:CYS1092 4.1 30.0 1.0 CD2 C:HIS1084 4.2 38.9 1.0 CA C:CYS1092 4.3 28.1 1.0 CA C:HIS1084 4.3 32.5 1.0 CB C:VAL1083 4.4 37.8 1.0 CA C:CYS1089 4.6 25.9 1.0 CA C:CYS1081 4.7 30.9 1.0 C C:VAL1083 4.8 34.7 1.0 CB C:ILE1091 4.8 34.7 1.0 N C:VAL1083 4.8 38.8 1.0 CA C:VAL1083 4.9 38.5 1.0 O C:HOH1310 4.9 29.2 1.0 CG1 C:VAL1083 4.9 39.5 1.0

P.Liscio, A.Carotti, S.Asciutti, T.Karlberg, D.Bellocchi, L.Llacuna, A.Macchiarulo, S.A.Aaronson, H.Schuler, R.Pellicciari, E.Camaioni. Design, Synthesis, Crystallographic Studies, and Preliminary Biological Appraisal of New Substituted Triazolo[4,3-B]Pyridazin-8-Amine Derivatives As Tankyrase Inhibitors. J.Med.Chem. V. 57 2807 2014.
ISSN: ISSN 0022-2623
PubMed: 24527792
DOI: 10.1021/JM401356T