Zinc in PDB 7ua6: Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 25K

All present enzymatic activity of Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 25K:
1.1.1.1;

The structure of Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 25K, PDB code: 7ua6 was solved by B.V.Plapp, L.Gakhar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.93 / 1.10
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	44.17, 51.13, 92.45, 91.88, 103.03, 109.87
R / Rfree (%)	12.2 / 14

The structure of Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 25K also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Zinc atom in the Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 25K (pdb code 7ua6). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 25K, PDB code: 7ua6:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 25K


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 25K within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn401 b:8.6 occ:1.00 O A:ETF404 2.0 9.2 1.0 NE2 A:HIS67 2.0 9.0 1.0 SG A:CYS174 2.3 8.5 1.0 SG A:CYS46 2.3 8.4 1.0 C2 A:ETF404 2.9 9.7 1.0 CE1 A:HIS67 3.0 7.8 1.0 CD2 A:HIS67 3.1 8.4 1.0 CB A:CYS46 3.3 8.9 1.0 C5N A:NAJ403 3.3 7.5 1.0 CB A:CYS174 3.4 7.5 1.0 OG A:SER48 3.8 8.0 1.0 C4N A:NAJ403 3.9 8.0 1.0 C6N A:NAJ403 4.0 7.4 1.0 CB A:SER48 4.0 7.8 1.0 ND1 A:HIS67 4.2 8.1 1.0 CG A:HIS67 4.2 7.6 1.0 C1 A:ETF404 4.2 10.4 1.0 F3 A:ETF404 4.6 11.9 1.0 NH2 A:ARG369 4.7 8.9 1.0 CA A:CYS174 4.7 7.4 1.0 CA A:CYS46 4.8 9.0 1.0 F1 A:ETF404 4.8 11.7 1.0 N A:SER48 4.8 7.5 1.0 OE2 A:GLU68 4.9 9.8 1.0 CE2 A:PHE93 4.9 8.4 1.0 N1N A:NAJ403 4.9 6.7 1.0 C3N A:NAJ403 5.0 7.1 1.0

Zinc binding site 2 out of 4 in the Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 25K


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 25K within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn402 b:10.1 occ:1.00 SG A:CYS100 2.3 10.5 1.0 SG A:CYS111 2.3 9.7 1.0 SG A:CYS103 2.3 9.8 1.0 SG A:CYS97 2.4 11.8 1.0 CB A:CYS111 3.3 9.4 1.0 CB A:CYS103 3.4 9.7 1.0 CB A:CYS100 3.4 12.0 1.0 CB A:CYS97 3.4 11.9 1.0 N A:CYS97 3.5 10.0 1.0 CA A:CYS111 3.7 9.3 1.0 N A:CYS100 3.9 12.5 1.0 CA A:CYS97 3.9 10.8 1.0 N A:GLY98 4.0 11.3 1.0 N A:LEU112 4.0 9.7 1.0 CA A:CYS100 4.2 12.0 1.0 N A:CYS103 4.2 9.6 1.0 C A:CYS111 4.3 8.8 1.0 C A:CYS97 4.3 11.5 1.0 CA A:CYS103 4.4 9.6 1.0 N A:LYS99 4.5 13.5 1.0 C A:GLN96 4.6 9.8 1.0 C A:CYS100 4.8 12.0 1.0 CG A:LYS113 4.9 14.1 1.0 N A:LYS113 4.9 10.2 1.0 CA A:GLN96 4.9 9.2 1.0 O A:CYS100 4.9 11.9 1.0 O A:HOH884 4.9 28.9 1.0

Zinc binding site 3 out of 4 in the Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 25K


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 25K within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn401 b:11.6 occ:1.00 O B:ETF404 1.9 12.2 1.0 NE2 B:HIS67 2.0 11.6 1.0 SG B:CYS174 2.3 11.2 1.0 SG B:CYS46 2.4 11.5 1.0 C2 B:ETF404 2.9 11.6 1.0 CE1 B:HIS67 3.0 10.7 1.0 CD2 B:HIS67 3.1 10.7 1.0 C5N B:NAJ403 3.3 10.0 1.0 CB B:CYS46 3.3 11.2 1.0 CB B:CYS174 3.4 10.2 1.0 OG B:SER48 3.8 11.3 1.0 C4N B:NAJ403 3.9 9.6 1.0 C6N B:NAJ403 4.0 9.5 1.0 CB B:SER48 4.0 10.5 1.0 ND1 B:HIS67 4.2 11.2 1.0 CG B:HIS67 4.2 11.0 1.0 C1 B:ETF404 4.2 12.6 1.0 F3 B:ETF404 4.6 14.4 1.0 NH2 B:ARG369 4.6 11.7 1.0 CA B:CYS174 4.7 9.9 1.0 F1 B:ETF404 4.8 14.9 1.0 CA B:CYS46 4.8 11.2 1.0 N B:SER48 4.8 11.0 1.0 CE2 B:PHE93 4.9 10.7 1.0 OE2 B:GLU68 4.9 12.5 1.0 N1N B:NAJ403 4.9 9.3 1.0 C3N B:NAJ403 5.0 9.8 1.0

Zinc binding site 4 out of 4 in the Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 25K


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Horse Liver Alcohol Dehydrogenase with Nad and Trifluoroethanol at 25K within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn402 b:13.1 occ:1.00 SG B:CYS111 2.3 13.0 1.0 SG B:CYS100 2.3 14.0 1.0 SG B:CYS103 2.4 11.9 1.0 SG B:CYS97 2.4 15.8 1.0 CB B:CYS111 3.3 12.3 1.0 CB B:CYS103 3.4 12.5 1.0 CB B:CYS100 3.4 16.2 1.0 CB B:CYS97 3.4 15.7 1.0 N B:CYS97 3.5 13.1 1.0 CA B:CYS111 3.7 12.0 1.0 N B:CYS100 3.9 15.5 1.0 CA B:CYS97 3.9 14.8 1.0 N B:LEU112 4.0 12.9 1.0 N B:GLY98 4.0 14.4 1.0 CA B:CYS100 4.2 16.0 1.0 N B:CYS103 4.2 11.7 1.0 C B:CYS111 4.3 12.5 1.0 C B:CYS97 4.3 15.7 1.0 CA B:CYS103 4.4 11.7 1.0 N B:LYS99 4.5 16.8 1.0 C B:GLN96 4.6 12.1 1.0 C B:CYS100 4.8 15.1 1.0 N B:LYS113 4.8 13.2 1.0 CG B:LYS113 4.9 18.8 1.0 O B:CYS100 4.9 14.7 1.0 CA B:GLN96 4.9 12.2 1.0 CA B:GLY98 5.0 15.5 1.0

B.V.Plapp, L.Gakhar, R.Subramanian. Dependence of Crystallographic Atomic Displacement Factors on Temperature (25-150 K) For Complexes of Horse Liver Alcohol Dehydrogenases Acta Crystallogr.,Sect.D V. D78 1221 2022.
ISSN: ESSN 1399-0047
DOI: 10.1107/S2059798322008361