Zinc in PDB 4hkk: Complex Structure of Human Tankyrase 2 with Apigenin

All present enzymatic activity of Complex Structure of Human Tankyrase 2 with Apigenin:
2.4.2.30;

The structure of Complex Structure of Human Tankyrase 2 with Apigenin, PDB code: 4hkk was solved by M.Narwal, T.Haikarainen, L.Lehtio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.86 / 1.95
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	93.970, 95.570, 118.250, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 21.7

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

Zinc binding site 1 out of 2 in the Complex Structure of Human Tankyrase 2 with Apigenin


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Complex Structure of Human Tankyrase 2 with Apigenin within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1201 b:26.1 occ:1.00 ND1 A:HIS1084 2.1 31.2 1.0 SG A:CYS1089 2.2 24.5 1.0 SG A:CYS1081 2.3 25.7 1.0 SG A:CYS1092 2.4 27.2 1.0 CE1 A:HIS1084 3.0 32.1 1.0 CB A:CYS1081 3.2 23.4 1.0 CG A:HIS1084 3.2 33.2 1.0 CB A:CYS1089 3.2 21.9 1.0 CB A:CYS1092 3.3 24.3 1.0 CB A:HIS1084 3.5 30.1 1.0 N A:HIS1084 3.8 30.2 1.0 N A:CYS1092 4.0 23.7 1.0 O A:HOH1351 4.2 33.2 1.0 NE2 A:HIS1084 4.2 32.0 1.0 CA A:CYS1092 4.2 24.4 1.0 CA A:HIS1084 4.3 29.4 1.0 CB A:VAL1083 4.3 30.1 1.0 CD2 A:HIS1084 4.3 32.3 1.0 CA A:CYS1081 4.6 26.2 1.0 CA A:CYS1089 4.6 22.0 1.0 C A:VAL1083 4.7 31.1 1.0 N A:VAL1083 4.8 29.4 1.0 CB A:ILE1091 4.8 27.5 1.0 CA A:VAL1083 4.8 32.8 1.0

Zinc binding site 2 out of 2 in the Complex Structure of Human Tankyrase 2 with Apigenin


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Complex Structure of Human Tankyrase 2 with Apigenin within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn1201 b:25.6 occ:1.00 ND1 C:HIS1084 2.2 30.6 1.0 SG C:CYS1089 2.3 22.7 1.0 SG C:CYS1081 2.3 24.1 1.0 SG C:CYS1092 2.4 29.2 1.0 CE1 C:HIS1084 3.1 30.3 1.0 CG C:HIS1084 3.2 30.6 1.0 CB C:CYS1081 3.2 22.9 1.0 CB C:CYS1089 3.2 21.8 1.0 CB C:CYS1092 3.3 24.7 1.0 CB C:HIS1084 3.6 28.5 1.0 N C:HIS1084 3.9 29.3 1.0 N C:CYS1092 3.9 22.8 1.0 O C:HOH1380 4.2 35.7 1.0 CA C:CYS1092 4.2 24.9 1.0 O C:HOH1317 4.2 43.7 1.0 NE2 C:HIS1084 4.2 32.4 1.0 CD2 C:HIS1084 4.3 31.1 1.0 CA C:HIS1084 4.4 29.3 1.0 CB C:VAL1083 4.4 28.2 1.0 CA C:CYS1089 4.7 21.3 1.0 CA C:CYS1081 4.7 25.3 1.0 C C:VAL1083 4.8 29.9 1.0 N C:VAL1083 4.8 30.5 1.0 CB C:ILE1091 4.8 25.0 1.0 CA C:VAL1083 4.8 30.1 1.0 O C:HOH1306 4.9 26.0 1.0

M.Narwal, T.Haikarainen, A.Fallarero, P.M.Vuorela, L.Lehtio. Screening and Structural Analysis of Flavones Inhibiting Tankyrases. J.Med.Chem. V. 56 3507 2013.
ISSN: ISSN 0022-2623
PubMed: 23574272
DOI: 10.1021/JM3018783