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Fluorine in PDB 4zzh: SIRT1/Activator Complex

Protein crystallography data

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

Resolution Low / High (Å) 45.67 / 3.10
Space group I 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 99.190, 111.640, 132.520, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 23.8

Other elements in 4zzh:

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

Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the SIRT1/Activator Complex (pdb code 4zzh). 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 Complex, PDB code: 4zzh:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4zzh

Go back to Fluorine Binding Sites List in 4zzh
Fluorine binding site 1 out of 3 in the SIRT1/Activator 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 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F702

b:91.7
occ:1.00
FBH A:4TO702 0.0 91.7 1.0
CBG A:4TO702 1.4 90.9 1.0
FBI A:4TO702 2.1 94.8 1.0
FBJ A:4TO702 2.2 91.8 1.0
CBE A:4TO702 2.2 84.4 1.0
CBD A:4TO702 2.6 80.0 1.0
CBF A:4TO702 3.6 83.9 1.0
CBC A:4TO702 3.9 80.2 1.0
CG2 A:THR209 4.0 93.5 1.0
CA A:PRO211 4.2 77.7 1.0
CD A:PRO212 4.4 79.2 1.0
CB A:PRO211 4.5 76.1 1.0
N A:PRO211 4.6 80.7 1.0
CBA A:4TO702 4.7 85.3 1.0
CD1 A:LEU206 4.8 74.1 1.0
CBB A:4TO702 4.8 80.5 1.0

Fluorine binding site 2 out of 3 in 4zzh

Go back to Fluorine Binding Sites List in 4zzh
Fluorine binding site 2 out of 3 in the SIRT1/Activator 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 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F702

b:94.8
occ:1.00
FBI A:4TO702 0.0 94.8 1.0
CBG A:4TO702 1.3 90.9 1.0
FBJ A:4TO702 2.1 91.8 1.0
FBH A:4TO702 2.1 91.7 1.0
CBE A:4TO702 2.2 84.4 1.0
CBF A:4TO702 3.0 83.9 1.0
CBD A:4TO702 3.2 80.0 1.0
CB A:PRO211 3.2 76.1 1.0
CA A:PRO211 3.6 77.7 1.0
CD1 A:ILE223 4.1 65.5 1.0
CG A:PRO211 4.2 79.9 1.0
CD1 A:LEU206 4.2 74.1 1.0
CBA A:4TO702 4.2 85.3 1.0
N A:PRO211 4.3 80.7 1.0
CD A:PRO212 4.3 79.2 1.0
CBC A:4TO702 4.4 80.2 1.0
CD A:PRO211 4.5 77.8 1.0
CD1 A:LEU215 4.5 71.0 1.0
CBB A:4TO702 4.8 80.5 1.0
C A:PRO211 4.8 84.0 1.0
CAI A:4TO702 4.9 76.1 1.0

Fluorine binding site 3 out of 3 in 4zzh

Go back to Fluorine Binding Sites List in 4zzh
Fluorine binding site 3 out of 3 in the SIRT1/Activator 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 Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F702

b:91.8
occ:1.00
FBJ A:4TO702 0.0 91.8 1.0
CBG A:4TO702 1.3 90.9 1.0
FBI A:4TO702 2.1 94.8 1.0
FBH A:4TO702 2.2 91.7 1.0
CBE A:4TO702 2.2 84.4 1.0
CBF A:4TO702 2.7 83.9 1.0
CAI A:4TO702 3.1 76.1 1.0
CAJ A:4TO702 3.3 76.5 1.0
CBD A:4TO702 3.4 80.0 1.0
CD1 A:LEU206 3.7 74.1 1.0
CBA A:4TO702 4.1 85.3 1.0
CAH A:4TO702 4.4 78.9 1.0
CD1 A:ILE223 4.5 65.5 1.0
CBC A:4TO702 4.5 80.2 1.0
CAK A:4TO702 4.7 78.8 1.0
NAL A:4TO702 4.7 77.1 1.0
CG2 A:ILE223 4.8 63.6 1.0
CBB A:4TO702 4.8 80.5 1.0
CG2 A:THR209 5.0 93.5 1.0
NAW A:4TO702 5.0 84.3 1.0

Reference:

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
Page generated: Sun Dec 13 12:17:30 2020

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