Zinc in PDB 8z6z: Medium-Chain Dehydrogenase/Reductase Mradh-Wt

All present enzymatic activity of Medium-Chain Dehydrogenase/Reductase Mradh-Wt:
1.1.1.1;

The structure of Medium-Chain Dehydrogenase/Reductase Mradh-Wt, PDB code: 8z6z was solved by J.Y.Xue, G.C.Xu, Y.Ni, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.28 / 2.59
Space group	P 62 2 2
Cell size a, b, c (Å), α, β, γ (°)	96.12, 96.12, 199.02, 90, 90, 120
R / Rfree (%)	19.8 / 24

The binding sites of Zinc atom in the Medium-Chain Dehydrogenase/Reductase Mradh-Wt (pdb code 8z6z). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Medium-Chain Dehydrogenase/Reductase Mradh-Wt, PDB code: 8z6z:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Medium-Chain Dehydrogenase/Reductase Mradh-Wt


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Medium-Chain Dehydrogenase/Reductase Mradh-Wt within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn402 b:67.2 occ:0.85 O A:HOH574 2.0 57.6 1.0 OD2 A:ASP154 2.0 48.9 1.0 NE2 A:HIS63 2.1 47.3 1.0 SG A:CYS39 2.4 42.7 1.0 CD2 A:HIS63 3.1 42.7 1.0 CE1 A:HIS63 3.1 43.7 1.0 C5N A:NAD401 3.2 34.2 1.0 CG A:ASP154 3.2 38.6 1.0 CB A:CYS39 3.3 42.8 1.0 CB A:SER41 3.6 41.4 1.0 OG A:SER41 3.7 43.0 1.0 OD1 A:ASP154 3.8 37.6 1.0 C6N A:NAD401 3.9 34.6 1.0 C4N A:NAD401 4.0 35.4 1.0 O A:HOH590 4.0 35.0 1.0 ND1 A:HIS63 4.1 40.5 1.0 CG A:HIS63 4.2 40.2 1.0 CB A:ASP154 4.4 37.2 1.0 NH2 A:ARG340 4.7 33.7 1.0 CA A:SER41 4.8 41.8 1.0 CA A:CYS39 4.8 40.8 1.0 N A:SER41 4.8 43.3 1.0

Zinc binding site 2 out of 2 in the Medium-Chain Dehydrogenase/Reductase Mradh-Wt


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Medium-Chain Dehydrogenase/Reductase Mradh-Wt within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn403 b:36.1 occ:1.00 SG A:CYS96 2.3 38.8 1.0 SG A:CYS99 2.3 34.9 1.0 SG A:CYS107 2.3 37.8 1.0 SG A:CYS93 2.4 39.7 1.0 CB A:CYS107 3.3 35.8 1.0 CB A:CYS99 3.3 35.0 1.0 CB A:CYS96 3.4 38.6 1.0 CB A:CYS93 3.4 38.5 1.0 N A:CYS93 3.5 37.4 1.0 N A:CYS96 3.8 38.2 1.0 CA A:CYS107 3.8 35.1 1.0 N A:GLY94 3.9 35.9 1.0 CA A:CYS93 3.9 37.6 1.0 CA A:CYS96 4.1 37.0 1.0 N A:THR108 4.2 37.7 1.0 N A:CYS99 4.2 32.6 1.0 C A:CYS93 4.3 36.8 1.0 CA A:CYS99 4.3 33.5 1.0 N A:GLN95 4.4 40.5 1.0 C A:CYS107 4.4 35.9 1.0 C A:GLY92 4.5 37.2 1.0 N A:ARG109 4.6 45.3 1.0 CA A:GLY92 4.7 37.1 1.0 C A:CYS96 4.8 36.1 1.0 C A:GLN95 4.9 41.0 1.0 CA A:GLY94 4.9 35.9 1.0 CB A:ARG109 5.0 55.0 1.0

J.Y.Xue, G.C.Xu, Y.Ni. Enhancing the Solubility and Elucidating the Mechanisms of the Highly Stereoselective Oxidoreductase Mradh: An Insight From Molecular Dynamics Simulations To Be Published.