Zinc in PDB 4mt9: Co-Crystal Structure of Tankyrase 1 with Compound 49

All present enzymatic activity of Co-Crystal Structure of Tankyrase 1 with Compound 49:
2.4.2.30;

The structure of Co-Crystal Structure of Tankyrase 1 with Compound 49, PDB code: 4mt9 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 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	42.007, 76.784, 148.616, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 25.8

The binding sites of Zinc atom in the Co-Crystal Structure of Tankyrase 1 with Compound 49 (pdb code 4mt9). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Co-Crystal Structure of Tankyrase 1 with Compound 49, PDB code: 4mt9:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Co-Crystal Structure of Tankyrase 1 with Compound 49


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Co-Crystal Structure of Tankyrase 1 with Compound 49 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1401 b:22.9 occ:1.00 ND1 A:HIS1237 2.2 23.6 1.0 SG A:CYS1234 2.3 22.4 1.0 SG A:CYS1242 2.4 19.5 1.0 SG A:CYS1245 2.4 20.5 1.0 CE1 A:HIS1237 3.1 23.0 1.0 CG A:HIS1237 3.2 24.3 1.0 CB A:CYS1234 3.2 22.0 1.0 CB A:CYS1242 3.3 17.9 1.0 CB A:CYS1245 3.4 20.7 1.0 CB A:HIS1237 3.6 24.5 1.0 N A:HIS1237 3.9 25.2 1.0 N A:CYS1245 3.9 19.8 1.0 O A:HOH1540 4.1 21.5 1.0 NE2 A:HIS1237 4.2 22.8 1.0 CA A:CYS1245 4.3 19.2 1.0 CD2 A:HIS1237 4.3 23.3 1.0 CA A:HIS1237 4.3 24.5 1.0 O A:HOH1523 4.4 35.2 1.0 CB A:THR1236 4.5 25.8 1.0 CB A:ILE1244 4.6 20.2 1.0 CA A:CYS1234 4.6 23.2 1.0 CA A:CYS1242 4.7 18.6 1.0 C A:THR1236 4.8 25.8 1.0 O A:HOH1545 4.9 22.7 1.0 N A:THR1236 4.9 25.8 1.0 CA A:THR1236 5.0 25.6 1.0

Zinc binding site 2 out of 2 in the Co-Crystal Structure of Tankyrase 1 with Compound 49


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Co-Crystal Structure of Tankyrase 1 with Compound 49 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1401 b:28.8 occ:1.00 ND1 B:HIS1237 2.3 34.6 1.0 SG B:CYS1242 2.3 23.3 1.0 SG B:CYS1245 2.3 25.9 1.0 SG B:CYS1234 2.4 30.4 1.0 CE1 B:HIS1237 3.0 34.4 1.0 CG B:HIS1237 3.2 33.9 1.0 CB B:CYS1234 3.3 30.4 1.0 CB B:CYS1242 3.3 24.2 1.0 CB B:CYS1245 3.4 23.4 1.0 CB B:HIS1237 3.7 33.4 1.0 N B:HIS1237 3.9 33.3 1.0 N B:CYS1245 4.0 23.4 1.0 NE2 B:HIS1237 4.0 34.7 1.0 CD2 B:HIS1237 4.1 34.0 1.0 O B:HOH1585 4.2 34.6 1.0 O B:HOH1525 4.2 30.5 1.0 CA B:CYS1245 4.3 23.4 1.0 CA B:HIS1237 4.4 33.0 1.0 CB B:THR1236 4.5 33.5 1.0 CB B:ILE1244 4.7 22.7 1.0 CA B:CYS1234 4.7 30.7 1.0 CA B:CYS1242 4.7 24.8 1.0 O B:HOH1516 4.9 27.2 1.0 C B:THR1236 4.9 33.5 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