Zinc in PDB 4msg: Crystal Structure of Tankyrase 1 with Compound 22

All present enzymatic activity of Crystal Structure of Tankyrase 1 with Compound 22:
2.4.2.30;

The structure of Crystal Structure of Tankyrase 1 with Compound 22, PDB code: 4msg was solved by X.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.529, 77.568, 148.152, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 23.4

The binding sites of Zinc atom in the Crystal Structure of Tankyrase 1 with Compound 22 (pdb code 4msg). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of Tankyrase 1 with Compound 22, PDB code: 4msg:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Tankyrase 1 with Compound 22


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Tankyrase 1 with Compound 22 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1401 b:24.3 occ:1.00 ND1 A:HIS1237 2.2 24.5 1.0 SG A:CYS1234 2.4 21.3 1.0 SG A:CYS1242 2.4 18.3 1.0 SG A:CYS1245 2.4 21.0 1.0 CE1 A:HIS1237 3.1 24.5 1.0 CB A:CYS1234 3.2 22.0 1.0 CG A:HIS1237 3.3 24.7 1.0 CB A:CYS1242 3.3 15.8 1.0 CB A:CYS1245 3.4 19.0 1.0 CB A:HIS1237 3.6 24.5 1.0 N A:HIS1237 3.9 25.1 1.0 N A:CYS1245 3.9 17.7 1.0 O A:HOH1536 4.1 24.9 1.0 O A:HOH1551 4.3 29.2 1.0 CA A:CYS1245 4.3 18.1 1.0 NE2 A:HIS1237 4.3 24.9 1.0 CA A:HIS1237 4.3 24.6 1.0 CD2 A:HIS1237 4.4 24.4 1.0 CB A:THR1236 4.4 25.5 1.0 CB A:ILE1244 4.6 18.5 1.0 CA A:CYS1234 4.6 21.9 1.0 CA A:CYS1242 4.7 16.0 1.0 C A:THR1236 4.8 25.6 1.0 O A:HOH1629 4.9 32.4 1.0 CA A:THR1236 4.9 25.6 1.0 O A:HOH1512 4.9 17.8 1.0 N A:THR1236 4.9 25.3 1.0 C A:ILE1244 5.0 17.5 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Tankyrase 1 with Compound 22


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Tankyrase 1 with Compound 22 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1401 b:23.4 occ:1.00 ND1 B:HIS1237 2.3 28.7 1.0 SG B:CYS1242 2.3 20.8 1.0 SG B:CYS1245 2.4 23.4 1.0 SG B:CYS1234 2.4 26.2 1.0 CB B:CYS1234 3.1 27.3 1.0 CE1 B:HIS1237 3.1 28.8 1.0 CG B:HIS1237 3.2 28.9 1.0 CB B:CYS1242 3.3 22.0 1.0 CB B:CYS1245 3.4 21.7 1.0 CB B:HIS1237 3.6 28.9 1.0 N B:HIS1237 3.9 29.7 1.0 N B:CYS1245 3.9 21.4 1.0 NE2 B:HIS1237 4.2 28.8 1.0 CD2 B:HIS1237 4.2 29.0 1.0 O B:HOH1537 4.3 24.9 1.0 CA B:CYS1245 4.3 21.4 1.0 O B:HOH1543 4.3 33.6 1.0 CA B:HIS1237 4.3 29.1 1.0 CB B:THR1236 4.6 30.2 1.0 CA B:CYS1234 4.6 27.5 1.0 CB B:ILE1244 4.7 22.0 1.0 CA B:CYS1242 4.7 21.6 1.0 C B:THR1236 4.9 30.3 1.0 O B:HOH1518 4.9 23.9 1.0

Z.Hua, H.Bregman, J.L.Buchanan, N.Chakka, A.Guzman-Perez, H.Gunaydin, X.Huang, Y.Gu, V.Berry, J.Liu, Y.Teffera, L.Huang, B.Egge, R.Emkey, E.L.Mullady, S.Schneider, P.S.Andrews, L.Acquaviva, J.Dovey, A.Mishra, J.Newcomb, D.Saffran, R.Serafino, C.A.Strathdee, S.M.Turci, M.Stanton, C.Wilson, E.F.Dimauro. Development of Novel Dual Binders As Potent, Selective, and Orally Bioavailable Tankyrase Inhibitors. J.Med.Chem. V. 56 10003 2013.
ISSN: ISSN 0022-2623
PubMed: 24294969
DOI: 10.1021/JM401317Z