Zinc in PDB 4bgk: Three Dimensional Structure of Human Gamma-Butyrobetaine Hydroxylase in Complex with (3-(Trimethylammonio)Propyl) Phosphinate

All present enzymatic activity of Three Dimensional Structure of Human Gamma-Butyrobetaine Hydroxylase in Complex with (3-(Trimethylammonio)Propyl) Phosphinate:
1.14.11.1;

The structure of Three Dimensional Structure of Human Gamma-Butyrobetaine Hydroxylase in Complex with (3-(Trimethylammonio)Propyl) Phosphinate, PDB code: 4bgk was solved by K.Tars, J.Leitans, A.Kazaks, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.44 / 2.18
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	107.720, 107.720, 204.710, 90.00, 90.00, 120.00
R / Rfree (%)	14.554 / 19.365

The binding sites of Zinc atom in the Three Dimensional Structure of Human Gamma-Butyrobetaine Hydroxylase in Complex with (3-(Trimethylammonio)Propyl) Phosphinate (pdb code 4bgk). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Three Dimensional Structure of Human Gamma-Butyrobetaine Hydroxylase in Complex with (3-(Trimethylammonio)Propyl) Phosphinate, PDB code: 4bgk:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Three Dimensional Structure of Human Gamma-Butyrobetaine Hydroxylase in Complex with (3-(Trimethylammonio)Propyl) Phosphinate


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Three Dimensional Structure of Human Gamma-Butyrobetaine Hydroxylase in Complex with (3-(Trimethylammonio)Propyl) Phosphinate within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn402 b:16.1 occ:1.00 O2 A:OGA400 1.9 25.0 1.0 OD1 A:ASP204 2.1 14.3 1.0 NE2 A:HIS202 2.2 13.7 1.0 NE2 A:HIS347 2.2 14.5 1.0 O2' A:OGA400 2.2 20.8 1.0 C1 A:OGA400 2.8 24.6 1.0 C2 A:OGA400 2.9 22.7 1.0 CE1 A:HIS347 3.0 14.3 1.0 CE1 A:HIS202 3.0 13.3 1.0 CG A:ASP204 3.0 14.0 1.0 CD2 A:HIS347 3.2 14.0 1.0 CD2 A:HIS202 3.2 13.6 1.0 OD2 A:ASP204 3.3 15.2 1.0 O1 A:OGA400 4.0 24.9 1.0 OE1 A:GLN215 4.0 17.6 1.0 ND1 A:HIS347 4.1 13.8 1.0 ND1 A:HIS202 4.1 13.2 1.0 N1 A:OGA400 4.2 21.3 1.0 CG A:HIS347 4.2 13.8 1.0 CG A:HIS202 4.3 12.8 1.0 CB A:ASP204 4.4 13.8 1.0 NE2 A:GLN215 4.5 16.2 1.0 CD A:GLN215 4.7 16.9 1.0 O A:HOH2236 4.7 34.6 1.0 CA A:ASP204 4.8 13.3 1.0 C4 A:OGA400 4.9 19.6 1.0 N A:ASP204 5.0 13.0 1.0

Zinc binding site 2 out of 2 in the Three Dimensional Structure of Human Gamma-Butyrobetaine Hydroxylase in Complex with (3-(Trimethylammonio)Propyl) Phosphinate


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Three Dimensional Structure of Human Gamma-Butyrobetaine Hydroxylase in Complex with (3-(Trimethylammonio)Propyl) Phosphinate within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn403 b:14.7 occ:1.00 NE2 A:HIS82 2.1 13.8 1.0 SG A:CYS38 2.3 16.7 1.0 SG A:CYS40 2.3 17.9 1.0 SG A:CYS43 2.3 14.3 1.0 CE1 A:HIS82 2.8 14.3 1.0 CB A:CYS38 3.2 16.6 1.0 CB A:CYS43 3.2 14.8 1.0 CD2 A:HIS82 3.3 14.4 1.0 CB A:CYS40 3.4 17.1 1.0 ND1 A:HIS82 4.1 14.0 1.0 NH1 A:ARG35 4.1 14.2 1.0 N A:CYS43 4.1 15.7 1.0 N A:CYS40 4.1 15.9 1.0 CA A:CYS40 4.2 15.7 1.0 CA A:CYS43 4.3 14.9 1.0 CG A:HIS82 4.3 13.9 1.0 O A:TYR83 4.3 15.6 1.0 CA A:CYS38 4.5 16.0 1.0 OG A:SER84 4.5 14.0 1.0 C A:CYS38 4.6 15.7 1.0 O A:CYS38 4.6 17.0 1.0 CZ A:ARG35 4.7 13.6 1.0 C A:CYS40 4.7 16.1 1.0 O A:CYS40 4.7 15.0 1.0 NH2 A:ARG35 4.7 14.1 1.0 CB A:ASP42 4.7 17.8 1.0 O A:HOH2029 4.8 26.8 1.0

K.Tars, J.Leitans, A.Kazaks, D.Zelencova, E.Liepinsh, J.Kuka, M.Makrecka, D.Lola, V.Andrianovs, D.Gustina, S.Grinberga, E.Liepinsh, I.Kalvinsh, M.Dambrova, E.Loza, O.Pugovics. Targeting Carnitine Biosynthesis: Discovery of New Inhibitors Against Gamma-Butyrobetaine Hydroxylase. J.Med.Chem. V. 57 2213 2014.
ISSN: ISSN 0022-2623
PubMed: 24571165
DOI: 10.1021/JM401603E