Zinc in PDB 8ecs: F93G Horse Liver Alcohol Dehydrogenase in Complex with Nadh and N- Cyclohexylformamide

All present enzymatic activity of F93G Horse Liver Alcohol Dehydrogenase in Complex with Nadh and N- Cyclohexylformamide:
1.1.1.1;

The structure of F93G Horse Liver Alcohol Dehydrogenase in Complex with Nadh and N- Cyclohexylformamide, PDB code: 8ecs was solved by C.Zheng, I.I.Mathews, S.G.Boxer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.75 / 1.20
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	44.1, 50.28, 92.57, 92.75, 102.88, 108.97
R / Rfree (%)	14.8 / 16.2

The binding sites of Zinc atom in the F93G Horse Liver Alcohol Dehydrogenase in Complex with Nadh and N- Cyclohexylformamide (pdb code 8ecs). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the F93G Horse Liver Alcohol Dehydrogenase in Complex with Nadh and N- Cyclohexylformamide, PDB code: 8ecs:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the F93G 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 F93G 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:18.7 occ:1.00 O9 A:CXF404 2.1 16.9 1.0 NE2 A:HIS67 2.1 18.7 1.0 SG A:CYS46 2.3 14.4 1.0 SG A:CYS174 2.4 16.3 1.0 C7 A:CXF404 2.8 17.6 1.0 CD2 A:HIS67 3.1 17.5 1.0 CE1 A:HIS67 3.1 17.1 1.0 CB A:CYS46 3.2 15.9 1.0 C5N A:NAI403 3.4 14.0 1.0 CB A:CYS174 3.5 15.0 1.0 OG A:SER48 3.9 14.3 1.0 CB A:SER48 4.0 14.0 1.0 C4N A:NAI403 4.0 13.8 1.0 C6N A:NAI403 4.1 13.8 1.0 N8 A:CXF404 4.1 19.1 1.0 ND1 A:HIS67 4.2 15.8 1.0 CG A:HIS67 4.2 14.6 1.0 OE2 A:GLU68 4.6 17.8 1.0 NH2 A:ARG369 4.7 16.4 1.0 CA A:CYS46 4.7 14.8 1.0 CA A:CYS174 4.9 13.9 1.0 N A:SER48 4.9 13.8 1.0 C1 A:CXF404 4.9 19.1 1.0

Zinc binding site 2 out of 4 in the F93G 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 F93G 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:15.7 occ:1.00 SG A:CYS103 2.3 14.8 1.0 SG A:CYS111 2.3 14.7 1.0 SG A:CYS97 2.3 16.7 1.0 SG A:CYS100 2.3 15.2 1.0 CB A:CYS111 3.3 15.2 1.0 CB A:CYS103 3.4 15.3 1.0 CB A:CYS97 3.4 17.2 1.0 CB A:CYS100 3.4 17.0 1.0 N A:CYS97 3.5 15.9 1.0 CA A:CYS111 3.8 14.3 1.0 N A:CYS100 3.8 18.4 1.0 CA A:CYS97 3.9 16.9 1.0 N A:GLY98 3.9 16.9 1.0 N A:LEU112 4.0 15.0 1.0 CA A:CYS100 4.2 17.0 1.0 N A:CYS103 4.2 15.1 1.0 C A:CYS97 4.3 16.9 1.0 C A:CYS111 4.3 14.0 1.0 CA A:CYS103 4.4 15.2 1.0 N A:LYS99 4.4 19.7 1.0 C A:GLN96 4.6 15.2 1.0 CG A:LYS113 4.7 21.0 1.0 C A:CYS100 4.8 17.2 1.0 N A:LYS113 4.8 15.3 1.0 CA A:GLN96 4.9 13.7 1.0 O A:CYS100 4.9 17.1 1.0 CA A:GLY98 4.9 19.3 1.0 C A:LYS99 5.0 21.4 1.0

Zinc binding site 3 out of 4 in the F93G 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 F93G 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:20.4 occ:1.00 O9 B:CXF404 2.1 18.3 1.0 NE2 B:HIS67 2.2 19.6 1.0 SG B:CYS46 2.3 16.8 1.0 SG B:CYS174 2.5 18.4 1.0 C7 B:CXF404 2.8 19.5 1.0 CD2 B:HIS67 3.1 18.6 1.0 CE1 B:HIS67 3.2 18.0 1.0 CB B:CYS46 3.2 18.1 1.0 C5N B:NAI403 3.4 16.0 1.0 CB B:CYS174 3.6 17.1 1.0 OG B:SER48 3.9 17.1 1.0 CB B:SER48 4.0 17.0 1.0 C4N B:NAI403 4.0 15.8 1.0 C6N B:NAI403 4.1 15.7 1.0 N8 B:CXF404 4.1 20.6 1.0 CG B:HIS67 4.2 18.0 1.0 ND1 B:HIS67 4.3 17.2 1.0 OE2 B:GLU68 4.6 19.7 1.0 NH2 B:ARG369 4.7 18.1 1.0 CA B:CYS46 4.7 17.0 1.0 N B:SER48 4.8 16.4 1.0 N B:GLY175 4.9 17.0 1.0 CA B:CYS174 4.9 15.8 1.0 C1 B:CXF404 4.9 21.5 1.0

Zinc binding site 4 out of 4 in the F93G 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 F93G 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:18.9 occ:1.00 SG B:CYS100 2.3 18.6 1.0 SG B:CYS103 2.3 17.2 1.0 SG B:CYS111 2.3 18.0 1.0 SG B:CYS97 2.4 20.2 1.0 CB B:CYS111 3.3 17.9 1.0 CB B:CYS103 3.4 17.6 1.0 CB B:CYS100 3.4 20.4 1.0 CB B:CYS97 3.4 20.8 1.0 N B:CYS97 3.5 17.9 1.0 CA B:CYS111 3.8 16.2 1.0 N B:CYS100 3.8 21.4 1.0 CA B:CYS97 3.9 19.6 1.0 N B:GLY98 3.9 20.2 1.0 N B:LEU112 4.0 17.2 1.0 CA B:CYS100 4.2 21.2 1.0 N B:CYS103 4.2 16.5 1.0 C B:CYS111 4.3 16.3 1.0 C B:CYS97 4.3 19.7 1.0 CA B:CYS103 4.4 17.4 1.0 N B:LYS99 4.5 21.6 1.0 C B:GLN96 4.6 17.5 1.0 C B:CYS100 4.8 20.6 1.0 N B:LYS113 4.8 18.5 1.0 CG B:LYS113 4.8 24.4 1.0 O B:CYS100 4.9 19.9 1.0 O B:HOH502 4.9 49.9 1.0 CA B:GLN96 4.9 16.3 1.0 CA B:GLY98 4.9 20.9 1.0 C B:LYS99 5.0 23.7 1.0

C.Zheng, I.I.Mathews, S.G.Boxer. Structure of F93G Horse Liver Alcohol Dehydrogenase at 1.20 Angstroms Resolution To Be Published.