Fluorine in PDB 4zzi: SIRT1/Activator/Inhibitor Complex

The structure of SIRT1/Activator/Inhibitor Complex, PDB code: 4zzi was solved by H.Dai, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.98 / 2.73
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	122.150, 122.150, 104.920, 90.00, 90.00, 120.00
R / Rfree (%)	19.1 / 23.5

The structure of SIRT1/Activator/Inhibitor Complex also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the SIRT1/Activator/Inhibitor Complex (pdb code 4zzi). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the SIRT1/Activator/Inhibitor Complex, PDB code: 4zzi:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the SIRT1/Activator/Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of SIRT1/Activator/Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:70.7 occ:1.00 FBH A:4TQ701 0.0 70.7 1.0 CBG A:4TQ701 1.3 66.5 1.0 FBI A:4TQ701 2.1 63.8 1.0 FBJ A:4TQ701 2.2 71.0 1.0 CBE A:4TQ701 2.2 66.1 1.0 CBD A:4TQ701 2.6 60.8 1.0 CG2 A:THR209 3.4 77.0 1.0 CA A:PRO211 3.5 75.1 1.0 CBF A:4TQ701 3.5 68.3 1.0 CB A:PRO211 3.7 64.2 1.0 CBC A:4TQ701 3.9 62.7 1.0 N A:PRO211 4.0 74.3 1.0 CD A:PRO212 4.1 75.9 1.0 O A:ILE210 4.4 89.0 1.0 C A:ILE210 4.5 81.8 1.0 CD1 A:LEU206 4.6 65.2 1.0 CBA A:4TQ701 4.6 68.9 1.0 CD A:PRO211 4.7 62.4 1.0 C A:PRO211 4.7 82.1 1.0 CG A:PRO211 4.8 58.3 1.0 CBB A:4TQ701 4.8 61.6 1.0 N A:PRO212 4.9 83.1 1.0 CB A:THR209 4.9 84.2 1.0

Fluorine binding site 2 out of 3 in the SIRT1/Activator/Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of SIRT1/Activator/Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:63.8 occ:1.00 FBI A:4TQ701 0.0 63.8 1.0 CBG A:4TQ701 1.3 66.5 1.0 FBH A:4TQ701 2.1 70.7 1.0 FBJ A:4TQ701 2.2 71.0 1.0 CBE A:4TQ701 2.2 66.1 1.0 CBF A:4TQ701 2.7 68.3 1.0 CBD A:4TQ701 3.4 60.8 1.0 CB A:PRO211 3.4 64.2 1.0 CD1 A:LEU206 3.7 65.2 1.0 CD1 A:ILE223 4.0 62.8 1.0 CBA A:4TQ701 4.1 68.9 1.0 CA A:PRO211 4.1 75.1 1.0 CAI A:4TQ701 4.2 58.4 1.0 CG A:PRO211 4.4 58.3 1.0 CG2 A:ILE223 4.5 62.0 1.0 CBC A:4TQ701 4.5 62.7 1.0 CAJ A:4TQ701 4.6 61.3 1.0 CD1 A:LEU215 4.7 57.3 1.0 CG2 A:THR209 4.7 77.0 1.0 N A:PRO211 4.8 74.3 1.0 CBB A:4TQ701 4.8 61.6 1.0 CD A:PRO211 4.8 62.4 1.0 CD1 A:LEU202 4.9 69.7 1.0 CD A:PRO212 4.9 75.9 1.0 CAX A:4TQ701 5.0 67.7 1.0

Fluorine binding site 3 out of 3 in the SIRT1/Activator/Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of SIRT1/Activator/Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:71.0 occ:1.00 FBJ A:4TQ701 0.0 71.0 1.0 CBG A:4TQ701 1.3 66.5 1.0 FBH A:4TQ701 2.2 70.7 1.0 FBI A:4TQ701 2.2 63.8 1.0 CBE A:4TQ701 2.2 66.1 1.0 CBF A:4TQ701 2.9 68.3 1.0 CBD A:4TQ701 3.2 60.8 1.0 CAI A:4TQ701 3.3 58.4 1.0 CAJ A:4TQ701 3.3 61.3 1.0 CD1 A:LEU206 3.7 65.2 1.0 CBA A:4TQ701 4.2 68.9 1.0 CG2 A:THR209 4.2 77.0 1.0 CBC A:4TQ701 4.4 62.7 1.0 CAH A:4TQ701 4.6 55.4 1.0 CAK A:4TQ701 4.7 57.1 1.0 CBB A:4TQ701 4.8 61.6 1.0

H.Dai, A.W.Case, T.V.Riera, T.Considine, J.E.Lee, Y.Hamuro, H.Zhao, Y.Jiang, S.M.Sweitzer, B.Pietrak, B.Schwartz, C.A.Blum, J.S.Disch, R.Caldwell, B.Szczepankiewicz, C.Oalmann, P.Yee Ng, B.H.White, R.Casaubon, R.Narayan, K.Koppetsch, F.Bourbonais, B.Wu, J.Wang, D.Qian, F.Jiang, C.Mao, M.Wang, E.Hu, J.C.Wu, R.B.Perni, G.P.Vlasuk, J.L.Ellis. Crystallographic Structure of A Small Molecule SIRT1 Activator-Enzyme Complex. Nat Commun V. 6 7645 2015.
ISSN: ESSN 2041-1723
PubMed: 26134520
DOI: 10.1038/NCOMMS8645