Zinc in PDB 3uh4: Tankyrase-1 Complexed with Nvp-XAV939

All present enzymatic activity of Tankyrase-1 Complexed with Nvp-XAV939:
2.4.2.30;

The structure of Tankyrase-1 Complexed with Nvp-XAV939, PDB code: 3uh4 was solved by T.Stams, C.Kirby, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.07 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	123.915, 45.239, 88.135, 90.00, 90.44, 90.00
R / Rfree (%)	18 / 23.4

The structure of Tankyrase-1 Complexed with Nvp-XAV939 also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Zinc atom in the Tankyrase-1 Complexed with Nvp-XAV939 (pdb code 3uh4). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Tankyrase-1 Complexed with Nvp-XAV939, PDB code: 3uh4:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Tankyrase-1 Complexed with Nvp-XAV939


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Tankyrase-1 Complexed with Nvp-XAV939 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn2001 b:30.2 occ:1.00 ND1 A:HIS1237 2.2 33.9 1.0 SG A:CYS1242 2.2 29.2 1.0 SG A:CYS1234 2.3 26.2 1.0 SG A:CYS1245 2.3 31.7 1.0 CE1 A:HIS1237 3.1 33.1 1.0 CB A:CYS1234 3.2 23.0 1.0 CB A:CYS1245 3.2 27.3 1.0 CB A:CYS1242 3.2 25.0 1.0 CG A:HIS1237 3.3 31.7 1.0 CB A:HIS1237 3.7 27.5 1.0 N A:HIS1237 3.9 27.3 1.0 N A:CYS1245 4.0 27.1 1.0 O A:HOH101 4.1 30.1 1.0 CA A:CYS1245 4.2 26.9 1.0 O A:HOH99 4.2 32.3 1.0 NE2 A:HIS1237 4.3 33.1 1.0 CA A:HIS1237 4.4 27.0 1.0 CD2 A:HIS1237 4.4 33.3 1.0 CB A:THR1236 4.5 36.0 1.0 CA A:CYS1234 4.6 24.5 1.0 CA A:CYS1242 4.6 24.0 1.0 CB A:ILE1244 4.8 28.6 1.0 C A:THR1236 4.8 33.3 1.0 O A:HOH30 4.9 26.7 1.0 O A:HOH234 4.9 48.3 1.0

Zinc binding site 2 out of 2 in the Tankyrase-1 Complexed with Nvp-XAV939


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Tankyrase-1 Complexed with Nvp-XAV939 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2001 b:33.5 occ:1.00 SG B:CYS1242 2.2 30.1 1.0 ND1 B:HIS1237 2.3 37.7 1.0 SG B:CYS1245 2.3 29.3 1.0 SG B:CYS1234 2.4 33.7 1.0 CE1 B:HIS1237 3.2 36.5 1.0 CB B:CYS1245 3.2 24.9 1.0 CB B:CYS1234 3.3 30.7 1.0 CB B:CYS1242 3.3 25.9 1.0 CG B:HIS1237 3.3 37.0 1.0 CB B:HIS1237 3.7 34.2 1.0 N B:CYS1245 3.9 23.5 1.0 N B:HIS1237 3.9 34.6 1.0 CA B:CYS1245 4.1 24.4 1.0 O B:HOH22 4.2 26.7 1.0 NE2 B:HIS1237 4.4 36.8 1.0 CA B:HIS1237 4.4 33.9 1.0 CD2 B:HIS1237 4.4 37.4 1.0 O B:HOH56 4.5 42.2 1.0 CB B:ILE1244 4.6 24.1 1.0 CB B:THR1236 4.7 47.2 1.0 CA B:CYS1242 4.7 25.2 1.0 CA B:CYS1234 4.7 31.6 1.0 O B:HOH71 4.8 26.7 1.0 C B:THR1236 4.9 40.7 1.0 C B:ILE1244 5.0 26.2 1.0

C.A.Kirby, A.Cheung, A.Fazal, M.D.Shultz, T.Stams. Structure of Human Tankyrase 1 in Complex with Small-Molecule Inhibitors PJ34 and XAV939. Acta Crystallogr.,Sect.F V. 68 115 2012.
ISSN: ESSN 1744-3091
PubMed: 22297980
DOI: 10.1107/S1744309111051219