Zinc in PDB 4aql: Human Guanine Deaminase in Complex with Valacyclovir

All present enzymatic activity of Human Guanine Deaminase in Complex with Valacyclovir:
3.5.4.3;

The structure of Human Guanine Deaminase in Complex with Valacyclovir, PDB code: 4aql was solved by M.Welin, L.Egeblad, C.H.Arrowsmith, H.Berglund, C.Bountra, R.Collins, A.M.Edwards, S.Flodin, S.Graslund, M.Hammarstrom, I.Johansson, T.Karlberg, T.Kotenyova, M.Moche, T.Nyman, C.Persson, H.Schuler, A.G.Thorsell, L.Tresaugues, J.Weigelt, P.Nordlund, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.96 / 1.99
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	86.729, 91.383, 131.913, 90.00, 90.00, 90.00
R / Rfree (%)	18.05 / 21.375

The binding sites of Zinc atom in the Human Guanine Deaminase in Complex with Valacyclovir (pdb code 4aql). 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 Human Guanine Deaminase in Complex with Valacyclovir, PDB code: 4aql:

Zinc binding site 1 out of 1 in the Human Guanine Deaminase in Complex with Valacyclovir


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human Guanine Deaminase in Complex with Valacyclovir within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1451 b:28.3 occ:0.50 NE2 A:HIS84 2.2 17.5 1.0 NE2 A:HIS82 2.2 16.6 1.0 NE2 A:HIS240 2.4 18.8 1.0 OD1 A:ASP330 2.5 25.1 1.0 CD2 A:HIS84 3.0 16.1 1.0 CD2 A:HIS240 3.0 19.6 1.0 CE1 A:HIS82 3.2 17.2 1.0 CD2 A:HIS82 3.2 15.7 1.0 CE1 A:HIS84 3.3 17.1 1.0 N1 A:TXC1452 3.5 35.1 1.0 CG A:ASP330 3.5 21.8 1.0 C2 A:TXC1452 3.5 37.8 1.0 CE1 A:HIS240 3.6 19.7 1.0 NE2 A:HIS279 3.8 16.0 1.0 N2 A:TXC1452 3.8 34.6 1.0 O A:HOH2033 3.9 20.2 1.0 OD2 A:ASP330 3.9 22.4 1.0 C6 A:TXC1452 4.0 34.2 1.0 N3 A:TXC1452 4.0 32.2 1.0 CG A:HIS84 4.2 15.8 1.0 CG A:HIS240 4.3 18.7 1.0 ND1 A:HIS84 4.3 16.1 1.0 ND1 A:HIS82 4.3 17.9 1.0 C5 A:TXC1452 4.4 36.6 1.0 CG A:HIS82 4.4 16.1 1.0 C4 A:TXC1452 4.4 35.8 1.0 O6 A:TXC1452 4.5 26.8 1.0 ND1 A:HIS240 4.6 20.9 1.0 CE1 A:HIS279 4.7 17.5 1.0 CD2 A:HIS279 4.7 16.8 1.0 CB A:ASP330 4.7 19.1 1.0 CB A:ALA278 4.8 15.3 1.0

L.Egeblad, M.Welin, S.Flodin, S.Graslund, L.Wang, J.Balzarini, S.Eriksson, P.Nordlund. Pan-Pathway Based Interaction Profiling of Fda-Approved Nucleoside and Nucleobase Analogs with Enzymes of the Human Nucleotide Metabolism. Plos One V. 7 37724 2012.
ISSN: ISSN 1932-6203
PubMed: 22662200
DOI: 10.1371/JOURNAL.PONE.0037724