Zinc in PDB 7uq9: S48T Horse Liver Alcohol Dehydrogenase in Complex with Nadh and N- Cyclohexylformamide

All present enzymatic activity of S48T Horse Liver Alcohol Dehydrogenase in Complex with Nadh and N- Cyclohexylformamide:
1.1.1.1;

The structure of S48T Horse Liver Alcohol Dehydrogenase in Complex with Nadh and N- Cyclohexylformamide, PDB code: 7uq9 was solved by C.Zheng, S.G.Boxer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.26 / 1.40
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	44.356, 51.269, 92.824, 92.37, 103.03, 109.5
R / Rfree (%)	15.6 / 18.3

The binding sites of Zinc atom in the S48T Horse Liver Alcohol Dehydrogenase in Complex with Nadh and N- Cyclohexylformamide (pdb code 7uq9). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the S48T Horse Liver Alcohol Dehydrogenase in Complex with Nadh and N- Cyclohexylformamide, PDB code: 7uq9:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the S48T Horse Liver Alcohol Dehydrogenase in Complex with Nadh and N- Cyclohexylformamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of S48T Horse Liver Alcohol Dehydrogenase in Complex with Nadh and N- Cyclohexylformamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn401 b:13.2 occ:1.00 NE2 A:HIS67 2.1 12.8 1.0 O9 A:CXF404 2.2 14.0 1.0 SG A:CYS174 2.3 12.3 1.0 SG A:CYS46 2.3 12.7 1.0 C7 A:CXF404 2.9 15.5 1.0 CD2 A:HIS67 3.1 12.5 1.0 CE1 A:HIS67 3.1 11.9 1.0 CB A:CYS46 3.2 12.3 1.0 CB A:CYS174 3.3 11.3 1.0 C5N A:NAI403 3.4 11.0 1.0 OG1 A:THR48 3.9 12.6 1.0 CB A:THR48 3.9 14.2 1.0 C6N A:NAI403 4.1 11.2 1.0 C4N A:NAI403 4.2 10.7 1.0 ND1 A:HIS67 4.2 12.4 1.0 CG A:HIS67 4.2 12.8 1.0 N8 A:CXF404 4.2 16.4 1.0 NH2 A:ARG369 4.5 13.9 1.0 OE1 A:GLU68 4.5 14.8 1.0 CA A:CYS46 4.7 12.2 1.0 CA A:CYS174 4.7 10.7 1.0 CG2 A:THR48 4.7 14.6 1.0 N A:THR48 4.9 10.0 1.0 N A:GLY175 5.0 11.3 1.0 CE2 A:PHE93 5.0 12.5 1.0

Zinc binding site 2 out of 4 in the S48T Horse Liver Alcohol Dehydrogenase in Complex with Nadh and N- Cyclohexylformamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of S48T Horse Liver Alcohol Dehydrogenase in Complex with Nadh and N- Cyclohexylformamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn402 b:14.8 occ:1.00 SG A:CYS100 2.3 15.2 1.0 SG A:CYS97 2.4 16.0 1.0 SG A:CYS103 2.4 14.8 1.0 SG A:CYS111 2.4 14.3 1.0 CB A:CYS111 3.4 13.5 1.0 CB A:CYS100 3.4 15.0 1.0 CB A:CYS103 3.4 16.2 1.0 CB A:CYS97 3.4 15.5 1.0 N A:CYS97 3.5 13.8 1.0 CA A:CYS111 3.8 12.2 1.0 N A:CYS100 3.8 18.5 1.0 CA A:CYS97 3.9 14.8 1.0 N A:GLY98 4.0 17.1 1.0 N A:LEU112 4.0 13.5 1.0 CA A:CYS100 4.2 17.1 1.0 N A:CYS103 4.2 14.4 1.0 C A:CYS111 4.3 13.5 1.0 C A:CYS97 4.3 16.8 1.0 CA A:CYS103 4.4 14.9 1.0 N A:LYS99 4.4 18.8 1.0 C A:GLN96 4.6 14.7 1.0 CG A:LYS113 4.7 20.5 1.0 C A:CYS100 4.8 15.9 1.0 N A:LYS113 4.9 14.3 1.0 O A:CYS100 4.9 17.1 1.0 CA A:GLY98 4.9 18.5 1.0 C A:LYS99 5.0 21.5 1.0 CA A:GLN96 5.0 14.2 1.0

Zinc binding site 3 out of 4 in the S48T Horse Liver Alcohol Dehydrogenase in Complex with Nadh and N- Cyclohexylformamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of S48T Horse Liver Alcohol Dehydrogenase in Complex with Nadh and N- Cyclohexylformamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn401 b:16.9 occ:1.00 NE2 B:HIS67 2.2 14.9 1.0 O9 B:CXF404 2.2 17.1 1.0 SG B:CYS174 2.3 15.3 1.0 SG B:CYS46 2.3 15.6 1.0 C7 B:CXF404 2.9 18.6 1.0 CE1 B:HIS67 3.1 14.5 1.0 CD2 B:HIS67 3.1 16.4 1.0 CB B:CYS46 3.2 15.4 1.0 CB B:CYS174 3.3 15.0 1.0 C5N B:NAI403 3.5 14.6 1.0 OG1 B:THR48 4.0 15.7 1.0 CB B:THR48 4.0 16.0 1.0 C4N B:NAI403 4.1 14.8 1.0 C6N B:NAI403 4.1 15.5 1.0 ND1 B:HIS67 4.2 14.7 1.0 N8 B:CXF404 4.2 19.5 1.0 CG B:HIS67 4.3 15.7 1.0 NH2 B:ARG369 4.5 16.9 1.0 OE1 B:GLU68 4.6 18.6 1.0 CA B:CYS174 4.7 14.7 1.0 CA B:CYS46 4.7 15.7 1.0 CG2 B:THR48 4.8 17.3 1.0 N B:THR48 4.9 15.2 1.0 CE2 B:PHE93 5.0 15.8 1.0 N B:GLY175 5.0 15.2 1.0

Zinc binding site 4 out of 4 in the S48T Horse Liver Alcohol Dehydrogenase in Complex with Nadh and N- Cyclohexylformamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of S48T Horse Liver Alcohol Dehydrogenase in Complex with Nadh and N- Cyclohexylformamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn402 b:19.4 occ:1.00 SG B:CYS100 2.3 18.6 1.0 SG B:CYS103 2.3 17.4 1.0 SG B:CYS111 2.3 18.7 1.0 SG B:CYS97 2.4 20.7 1.0 CB B:CYS111 3.3 17.9 1.0 CB B:CYS103 3.4 16.9 1.0 CB B:CYS97 3.4 21.2 1.0 CB B:CYS100 3.5 18.3 1.0 N B:CYS97 3.5 19.8 1.0 CA B:CYS111 3.8 16.1 1.0 N B:CYS100 3.9 21.1 1.0 CA B:CYS97 3.9 20.9 1.0 N B:GLY98 3.9 21.4 1.0 N B:LEU112 4.0 16.7 1.0 N B:CYS103 4.2 16.0 1.0 CA B:CYS100 4.2 20.2 1.0 C B:CYS111 4.3 16.2 1.0 C B:CYS97 4.3 22.4 1.0 CA B:CYS103 4.4 16.3 1.0 N B:LYS99 4.4 24.2 1.0 C B:GLN96 4.6 19.3 1.0 CG B:LYS113 4.8 25.4 1.0 C B:CYS100 4.9 19.8 1.0 N B:LYS113 4.9 17.9 1.0 CA B:GLN96 4.9 17.1 1.0 CA B:GLY98 4.9 23.4 1.0 O B:CYS100 4.9 22.4 1.0 C B:LYS99 5.0 23.0 1.0

C.Zheng, S.G.Boxer. Structure of S48T Horse Liver Alcohol Dehydrogenase at 1.40 Angstroms Resolution To Be Published.