Zinc in PDB 8z6y: Medium-Chain Dehydrogenase/Reductase Mradh Mutant-V164K&V221A&H333K

All present enzymatic activity of Medium-Chain Dehydrogenase/Reductase Mradh Mutant-V164K&V221A&H333K:
1.1.1.1;

The structure of Medium-Chain Dehydrogenase/Reductase Mradh Mutant-V164K&V221A&H333K, PDB code: 8z6y 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)	47.85 / 2.87
Space group	P 62 2 2
Cell size a, b, c (Å), α, β, γ (°)	95.69, 95.69, 199.03, 90, 90, 120
R / Rfree (%)	21.6 / 26.7

The binding sites of Zinc atom in the Medium-Chain Dehydrogenase/Reductase Mradh Mutant-V164K&V221A&H333K (pdb code 8z6y). 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 Mutant-V164K&V221A&H333K, PDB code: 8z6y:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Medium-Chain Dehydrogenase/Reductase Mradh Mutant-V164K&V221A&H333K


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 Mutant-V164K&V221A&H333K within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn402 b:115.8 occ:0.85 OD2 A:ASP153 2.0 89.0 1.0 O A:HOH504 2.0 98.8 1.0 NE2 A:HIS62 2.1 92.7 1.0 SG A:CYS38 2.4 86.9 1.0 CD2 A:HIS62 3.0 82.6 1.0 CE1 A:HIS62 3.1 88.4 1.0 CG A:ASP153 3.2 71.3 1.0 C5N A:NAD401 3.3 81.5 1.0 CB A:CYS38 3.3 85.4 1.0 OD1 A:ASP153 3.8 67.7 1.0 OG A:SER40 3.8 91.0 1.0 CB A:SER40 3.9 87.1 1.0 C6N A:NAD401 4.0 79.2 1.0 C4N A:NAD401 4.0 80.6 1.0 ND1 A:HIS62 4.1 82.1 1.0 CG A:HIS62 4.2 79.3 1.0 CB A:ASP153 4.3 66.5 1.0 NH2 A:ARG339 4.7 71.6 1.0 CA A:CYS38 4.8 79.8 1.0 N A:SER40 5.0 86.9 1.0

Zinc binding site 2 out of 2 in the Medium-Chain Dehydrogenase/Reductase Mradh Mutant-V164K&V221A&H333K


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 Mutant-V164K&V221A&H333K within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn403 b:70.8 occ:1.00 SG A:CYS98 2.3 63.0 1.0 SG A:CYS106 2.3 65.8 1.0 SG A:CYS92 2.3 76.5 1.0 SG A:CYS95 2.3 70.0 1.0 CB A:CYS106 3.3 65.3 1.0 CB A:CYS95 3.4 69.3 1.0 CB A:CYS98 3.4 64.6 1.0 CB A:CYS92 3.4 72.9 1.0 N A:CYS92 3.4 69.7 1.0 CA A:CYS106 3.8 64.6 1.0 N A:CYS95 3.8 65.6 1.0 CA A:CYS92 3.8 70.5 1.0 N A:GLY93 3.9 70.2 1.0 CA A:CYS95 4.2 66.4 1.0 C A:CYS92 4.2 68.5 1.0 N A:THR107 4.3 68.4 1.0 N A:CYS98 4.3 63.6 1.0 C A:CYS106 4.4 65.3 1.0 CA A:CYS98 4.4 63.7 1.0 N A:GLN94 4.5 73.1 1.0 C A:GLY91 4.5 70.5 1.0 N A:ARG108 4.7 78.6 1.0 CA A:GLY91 4.8 69.4 1.0 C A:CYS95 4.8 64.9 1.0 CA A:GLY93 5.0 71.5 1.0 C A:GLN94 5.0 69.2 1.0 N A:CYS106 5.0 62.8 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.