Zinc in PDB 4msk: Co-Crystal Structure of Tankyrase 1 with Compound 34

All present enzymatic activity of Co-Crystal Structure of Tankyrase 1 with Compound 34:
2.4.2.30;

The structure of Co-Crystal Structure of Tankyrase 1 with Compound 34, PDB code: 4msk 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 / 2.30
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	158.226, 79.781, 85.536, 90.00, 90.00, 90.00
R / Rfree (%)	23.9 / 28.5

The binding sites of Zinc atom in the Co-Crystal Structure of Tankyrase 1 with Compound 34 (pdb code 4msk). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Co-Crystal Structure of Tankyrase 1 with Compound 34, PDB code: 4msk:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Co-Crystal Structure of Tankyrase 1 with Compound 34


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 34 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1401 b:42.1 occ:1.00 SG A:CYS1242 2.3 35.1 1.0 ND1 A:HIS1237 2.4 45.5 1.0 SG A:CYS1234 2.4 43.9 1.0 SG A:CYS1245 2.6 40.7 1.0 CB A:CYS1245 3.1 35.4 1.0 CE1 A:HIS1237 3.1 45.0 1.0 CG A:HIS1237 3.2 45.2 1.0 CB A:CYS1234 3.3 42.0 1.0 CB A:CYS1242 3.4 36.9 1.0 N A:CYS1245 3.6 35.2 1.0 CB A:HIS1237 3.7 43.5 1.0 CA A:CYS1245 3.9 35.1 1.0 NE2 A:HIS1237 4.0 45.1 1.0 CD2 A:HIS1237 4.0 44.8 1.0 N A:HIS1237 4.1 41.8 1.0 CB A:ILE1244 4.5 34.3 1.0 CA A:HIS1237 4.5 42.4 1.0 CB A:THR1236 4.6 39.3 1.0 C A:ILE1244 4.7 35.5 1.0 CA A:CYS1234 4.8 41.9 1.0 CA A:CYS1242 4.8 36.3 1.0 C A:THR1236 5.0 41.5 1.0 CA A:ILE1244 5.0 35.1 1.0

Zinc binding site 2 out of 4 in the Co-Crystal Structure of Tankyrase 1 with Compound 34


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 34 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1401 b:40.0 occ:1.00 SG B:CYS1245 2.3 34.4 1.0 SG B:CYS1242 2.3 36.6 1.0 SG B:CYS1234 2.4 41.5 1.0 ND1 B:HIS1237 2.4 47.2 1.0 CE1 B:HIS1237 3.0 46.2 1.0 CB B:CYS1245 3.1 35.2 1.0 CB B:CYS1234 3.2 42.1 1.0 CB B:CYS1242 3.2 33.5 1.0 CG B:HIS1237 3.5 46.2 1.0 N B:CYS1245 3.7 34.1 1.0 CA B:CYS1245 4.0 34.3 1.0 CB B:HIS1237 4.1 43.3 1.0 NE2 B:HIS1237 4.2 45.2 1.0 N B:HIS1237 4.2 42.8 1.0 CD2 B:HIS1237 4.5 46.6 1.0 CB B:THR1236 4.5 40.3 1.0 CB B:ILE1244 4.5 31.2 1.0 CA B:CYS1242 4.7 33.5 1.0 CA B:CYS1234 4.7 42.7 1.0 CA B:HIS1237 4.8 42.9 1.0 C B:ILE1244 4.8 33.8 1.0 CG2 B:ILE1244 4.9 28.5 1.0

Zinc binding site 3 out of 4 in the Co-Crystal Structure of Tankyrase 1 with Compound 34


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Co-Crystal Structure of Tankyrase 1 with Compound 34 within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn1401 b:80.7 occ:1.00 SG C:CYS1242 2.2 66.3 1.0 SG C:CYS1245 2.5 61.7 1.0 CB C:CYS1242 2.7 62.7 1.0 CB C:CYS1245 2.7 52.7 1.0 N C:CYS1245 3.4 49.4 1.0 ND1 C:HIS1237 3.4 82.2 1.0 CA C:CYS1245 3.6 50.4 1.0 CE1 C:HIS1237 3.7 82.2 1.0 CA C:CYS1242 4.2 62.0 1.0 CG C:HIS1237 4.3 82.5 1.0 NE2 C:HIS1237 4.6 81.8 1.0 C C:ILE1244 4.6 50.4 1.0 C C:CYS1242 4.7 59.8 1.0 CB C:ILE1244 4.7 52.3 1.0 N C:ILE1244 4.8 52.1 1.0 CB C:HIS1237 4.9 83.1 1.0 CD2 C:HIS1237 4.9 82.5 1.0 C C:CYS1245 4.9 47.7 1.0 CA C:ILE1244 5.0 51.5 1.0

Zinc binding site 4 out of 4 in the Co-Crystal Structure of Tankyrase 1 with Compound 34


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Co-Crystal Structure of Tankyrase 1 with Compound 34 within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn1401 b:0.8 occ:1.00 ND1 D:HIS1237 2.5 85.2 1.0 SG D:CYS1245 2.6 56.8 1.0 SG D:CYS1242 2.6 57.0 1.0 CB D:CYS1242 2.6 58.2 1.0 SG D:CYS1234 2.7 89.7 1.0 CG D:HIS1237 2.8 85.2 1.0 CB D:CYS1234 3.1 88.3 1.0 CB D:HIS1237 3.1 85.1 1.0 CE1 D:HIS1237 3.3 85.8 1.0 CD2 D:HIS1237 3.7 85.2 1.0 NE2 D:HIS1237 3.9 85.6 1.0 CA D:CYS1242 3.9 58.7 1.0 N D:HIS1237 4.1 85.5 1.0 CA D:HIS1237 4.2 84.6 1.0 CB D:CYS1245 4.2 51.4 1.0 CB D:ASP1239 4.4 79.8 1.0 CA D:CYS1234 4.6 88.0 1.0 O D:ASP1239 4.6 78.0 1.0 C D:THR1236 4.7 86.0 1.0 N D:CYS1242 4.7 62.7 1.0 C D:HIS1237 4.9 83.8 1.0 NE2 C:HIS1237 5.0 81.8 1.0 C D:CYS1242 5.0 57.1 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