Zinc in PDB 4jsr: Crystal Structure of Human SIRT3 with Elt Inhibitor 11C [N-{2-[1-(6- Carbamoylthieno[3,2-D]Pyrimidin-4-Yl)Piperidin-4-Yl]Ethyl}-N'- Ethylthiophene-2,5-Dicarboxamide]

The structure of Crystal Structure of Human SIRT3 with Elt Inhibitor 11C [N-{2-[1-(6- Carbamoylthieno[3,2-D]Pyrimidin-4-Yl)Piperidin-4-Yl]Ethyl}-N'- Ethylthiophene-2,5-Dicarboxamide], PDB code: 4jsr was solved by H.Dai, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 1.70
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	119.320, 119.320, 44.530, 90.00, 90.00, 120.00
R / Rfree (%)	19.8 / 22.8

The binding sites of Zinc atom in the Crystal Structure of Human SIRT3 with Elt Inhibitor 11C [N-{2-[1-(6- Carbamoylthieno[3,2-D]Pyrimidin-4-Yl)Piperidin-4-Yl]Ethyl}-N'- Ethylthiophene-2,5-Dicarboxamide] (pdb code 4jsr). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Crystal Structure of Human SIRT3 with Elt Inhibitor 11C [N-{2-[1-(6- Carbamoylthieno[3,2-D]Pyrimidin-4-Yl)Piperidin-4-Yl]Ethyl}-N'- Ethylthiophene-2,5-Dicarboxamide], PDB code: 4jsr:

Zinc binding site 1 out of 1 in the Crystal Structure of Human SIRT3 with Elt Inhibitor 11C [N-{2-[1-(6- Carbamoylthieno[3,2-D]Pyrimidin-4-Yl)Piperidin-4-Yl]Ethyl}-N'- Ethylthiophene-2,5-Dicarboxamide]


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 Human SIRT3 with Elt Inhibitor 11C [N-{2-[1-(6- Carbamoylthieno[3,2-D]Pyrimidin-4-Yl)Piperidin-4-Yl]Ethyl}-N'- Ethylthiophene-2,5-Dicarboxamide] within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn401 b:20.4 occ:1.00 SG A:CYS280 2.3 19.9 1.0 SG A:CYS256 2.3 17.4 1.0 SG A:CYS259 2.3 19.9 1.0 SG A:CYS283 2.3 21.5 1.0 CB A:CYS280 3.1 16.4 1.0 CB A:CYS256 3.2 17.8 1.0 CB A:CYS259 3.2 19.1 1.0 CB A:CYS283 3.6 19.6 1.0 N A:CYS259 3.7 21.0 1.0 N A:CYS283 3.8 19.6 1.0 CA A:CYS259 4.0 21.2 1.0 CA A:CYS283 4.2 19.8 1.0 N A:GLY285 4.5 20.0 1.0 CA A:CYS280 4.5 16.3 1.0 CB A:VAL282 4.6 21.8 1.0 CA A:CYS256 4.6 18.0 1.0 C A:CYS259 4.7 18.4 1.0 C A:CYS283 4.7 21.3 1.0 C A:VAL258 4.7 23.3 1.0 CB A:VAL258 4.7 23.8 1.0 N A:THR284 4.8 22.5 1.0 CB A:ARG261 4.8 21.0 1.0 C A:VAL282 4.8 25.1 1.0 N A:GLN260 4.9 20.0 1.0 CA A:GLY285 5.0 17.4 1.0

J.S.Disch, G.Evindar, C.H.Chiu, C.A.Blum, H.Dai, L.Jin, E.Schuman, K.E.Lind, S.L.Belyanskaya, J.Deng, F.Coppo, L.Aquilani, T.L.Graybill, J.W.Cuozzo, S.Lavu, C.Mao, G.P.Vlasuk, R.B.Perni. Discovery of Thieno[3,2-D]Pyrimidine-6-Carboxamides As Potent Inhibitors of SIRT1, SIRT2, and SIRT3. J.Med.Chem. V. 56 3666 2013.
ISSN: ISSN 0022-2623
PubMed: 23570514
DOI: 10.1021/JM400204K