Zinc in PDB 4i9i: Crystal Structure of Tankyrase 1 with Compound 4

All present enzymatic activity of Crystal Structure of Tankyrase 1 with Compound 4:
2.4.2.30;

The structure of Crystal Structure of Tankyrase 1 with Compound 4, PDB code: 4i9i 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 / 2.40
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	158.622, 77.122, 84.507, 90.00, 90.00, 90.00
R / Rfree (%)	25 / 28.6

The binding sites of Zinc atom in the Crystal Structure of Tankyrase 1 with Compound 4 (pdb code 4i9i). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Crystal Structure of Tankyrase 1 with Compound 4, PDB code: 4i9i:
Jump to Zinc binding site number: 1; 2; 3; 4;

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


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1401 b:52.9 occ:1.00 SG A:CYS1242 2.4 46.0 1.0 SG A:CYS1245 2.4 39.6 1.0 ND1 A:HIS1237 2.5 56.4 1.0 SG A:CYS1234 2.5 60.1 1.0 CG A:HIS1237 3.2 55.6 1.0 CB A:CYS1242 3.2 42.4 1.0 CE1 A:HIS1237 3.2 55.4 1.0 CB A:HIS1237 3.5 55.2 1.0 CB A:CYS1245 3.6 41.5 1.0 CB A:CYS1234 3.6 58.6 1.0 N A:CYS1245 3.8 39.0 1.0 N A:HIS1237 4.0 57.0 1.0 CD2 A:HIS1237 4.1 54.7 1.0 NE2 A:HIS1237 4.1 54.6 1.0 CA A:CYS1245 4.3 39.9 1.0 CA A:HIS1237 4.4 56.0 1.0 CB A:ILE1244 4.6 40.0 1.0 CA A:CYS1242 4.6 42.2 1.0 C A:ILE1244 4.8 39.7 1.0 N A:ILE1244 4.9 37.4 1.0 CA A:CYS1234 5.0 58.9 1.0

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


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 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1401 b:48.8 occ:1.00 ND1 B:HIS1237 2.4 54.1 1.0 SG B:CYS1242 2.4 42.6 1.0 SG B:CYS1245 2.4 45.2 1.0 SG B:CYS1234 2.5 61.0 1.0 CE1 B:HIS1237 2.9 52.5 1.0 CB B:CYS1242 3.2 40.0 1.0 CB B:CYS1245 3.3 41.0 1.0 CG B:HIS1237 3.4 54.4 1.0 CB B:CYS1234 3.6 62.2 1.0 N B:CYS1245 3.8 38.5 1.0 NE2 B:HIS1237 4.0 51.9 1.0 CB B:HIS1237 4.1 54.7 1.0 CA B:CYS1245 4.1 39.5 1.0 CD2 B:HIS1237 4.3 54.0 1.0 N B:HIS1237 4.4 56.1 1.0 CB B:ILE1244 4.5 40.6 1.0 CA B:CYS1242 4.6 40.9 1.0 C B:ILE1244 4.9 39.4 1.0 N B:ILE1244 4.9 37.7 1.0 CA B:HIS1237 4.9 55.5 1.0 CD1 B:ILE1244 4.9 45.2 1.0 CG1 B:ILE1244 5.0 41.4 1.0

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


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crystal Structure of Tankyrase 1 with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn1401 b:59.1 occ:1.00 SG C:CYS1242 2.3 53.9 1.0 ND1 C:HIS1237 2.3 70.0 1.0 SG C:CYS1245 2.6 48.8 1.0 SG C:CYS1234 2.6 62.6 1.0 CE1 C:HIS1237 2.6 69.5 1.0 CB C:CYS1242 3.0 50.2 1.0 CB C:CYS1234 3.2 65.2 1.0 CG C:HIS1237 3.4 69.4 1.0 CB C:CYS1245 3.5 45.7 1.0 NE2 C:HIS1237 3.7 69.0 1.0 CD2 C:HIS1237 4.1 68.4 1.0 N C:CYS1245 4.1 44.0 1.0 O D:HOH1527 4.1 39.6 1.0 CB C:HIS1237 4.2 68.3 1.0 CA C:CYS1242 4.3 49.7 1.0 N C:HIS1237 4.4 69.8 1.0 CA C:CYS1245 4.5 45.3 1.0 O C:HOH1521 4.6 61.4 1.0 CA C:CYS1234 4.7 66.6 1.0 CB C:THR1236 4.9 70.9 1.0 CA C:HIS1237 4.9 68.9 1.0

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


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Crystal Structure of Tankyrase 1 with Compound 4 within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn1401 b:66.3 occ:1.00 ND1 D:HIS1237 2.1 67.1 1.0 SG D:CYS1245 2.1 59.1 1.0 SG D:CYS1242 2.6 59.2 1.0 SG D:CYS1234 2.8 66.1 1.0 CE1 D:HIS1237 2.8 67.6 1.0 CB D:CYS1242 2.8 54.7 1.0 CB D:CYS1234 2.9 66.2 1.0 CG D:HIS1237 3.2 66.4 1.0 CB D:HIS1237 3.6 66.1 1.0 CB D:CYS1245 3.7 51.3 1.0 NE2 D:HIS1237 3.9 67.4 1.0 N D:HIS1237 4.0 67.3 1.0 O C:HOH1519 4.1 45.1 1.0 CD2 D:HIS1237 4.1 66.7 1.0 CA D:CYS1242 4.1 54.5 1.0 CA D:HIS1237 4.4 66.3 1.0 CA D:CYS1234 4.4 66.5 1.0 N D:CYS1245 4.7 46.0 1.0 CA D:CYS1245 4.8 47.6 1.0 C D:THR1236 4.8 67.6 1.0 CB D:THR1236 4.8 68.3 1.0 CB D:ASP1239 4.9 66.8 1.0

H.Bregman, H.Gunaydin, Y.Gu, S.Schneider, C.Wilson, E.F.Dimauro, X.Huang. Discovery of A Class of Novel Tankyrase Inhibitors That Bind to Both the Nicotinamide Pocket and the Induced Pocket. J.Med.Chem. V. 56 1341 2013.
ISSN: ISSN 0022-2623
PubMed: 23316926
DOI: 10.1021/JM301607V