Zinc in PDB 9cmq: Horse Liver Alcohol Dehydrogenase V203A in Complex with Nadh and N- Cylcohexyl Formamide

All present enzymatic activity of Horse Liver Alcohol Dehydrogenase V203A in Complex with Nadh and N- Cylcohexyl Formamide:
1.1.1.1;

The structure of Horse Liver Alcohol Dehydrogenase V203A in Complex with Nadh and N- Cylcohexyl Formamide, PDB code: 9cmq was solved by S.Mukherjee, S.G.Boxer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.80 / 1.49
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	44.243, 50.508, 92.812, 92.34, 103.03, 109.22
R / Rfree (%)	15.4 / 18.3

The binding sites of Zinc atom in the Horse Liver Alcohol Dehydrogenase V203A in Complex with Nadh and N- Cylcohexyl Formamide (pdb code 9cmq). 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 V203A in Complex with Nadh and N- Cylcohexyl Formamide, PDB code: 9cmq:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Horse Liver Alcohol Dehydrogenase V203A in Complex with Nadh and N- Cylcohexyl Formamide


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 V203A in Complex with Nadh and N- Cylcohexyl Formamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn401 b:20.4 occ:1.00 NE2 A:HIS67 2.2 18.1 1.0 SG A:CYS174 2.2 16.9 1.0 SG A:CYS46 2.3 17.5 1.0 O9 A:CXF404 2.3 21.6 1.0 C7 A:CXF404 2.9 22.1 1.0 CD2 A:HIS67 3.1 18.6 1.0 CE1 A:HIS67 3.2 17.0 1.0 CB A:CYS46 3.3 15.7 1.0 CB A:CYS174 3.3 13.9 1.0 C5N A:NAI403 3.7 14.2 1.0 OG A:SER48 4.0 15.0 1.0 C4N A:NAI403 4.0 14.2 1.0 CB A:SER48 4.1 13.6 1.0 N8 A:CXF404 4.2 22.9 1.0 CG A:HIS67 4.3 15.9 1.0 O A:HOH501 4.3 30.0 0.8 ND1 A:HIS67 4.3 16.0 1.0 C6N A:NAI403 4.3 14.4 1.0 NH2 A:ARG369 4.5 25.3 1.0 CA A:CYS174 4.7 13.1 1.0 CA A:CYS46 4.8 15.2 1.0 OE1 A:GLU68 4.8 18.9 1.0 N A:SER48 4.9 13.6 1.0 CE2 A:PHE93 4.9 14.2 1.0 N A:GLY175 5.0 12.8 1.0 C A:CYS174 5.0 12.1 1.0

Zinc binding site 2 out of 4 in the Horse Liver Alcohol Dehydrogenase V203A in Complex with Nadh and N- Cylcohexyl Formamide


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 V203A in Complex with Nadh and N- Cylcohexyl Formamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn402 b:15.3 occ:1.00 SG A:CYS100 2.3 15.1 1.0 SG A:CYS97 2.3 16.4 1.0 SG A:CYS111 2.3 14.6 1.0 SG A:CYS103 2.4 14.5 1.0 CB A:CYS103 3.4 15.0 1.0 CB A:CYS111 3.4 14.6 1.0 CB A:CYS97 3.4 15.8 1.0 CB A:CYS100 3.4 15.6 1.0 N A:CYS97 3.5 13.6 1.0 CA A:CYS111 3.8 13.9 1.0 N A:CYS100 3.8 18.3 1.0 CA A:CYS97 3.9 15.5 1.0 N A:GLY98 3.9 17.3 1.0 N A:LEU112 4.0 14.9 1.0 CA A:CYS100 4.2 17.2 1.0 N A:CYS103 4.2 14.0 1.0 C A:CYS97 4.3 17.4 1.0 C A:CYS111 4.3 14.0 1.0 CA A:CYS103 4.4 14.7 1.0 N A:LYS99 4.5 19.3 1.0 C A:GLN96 4.6 14.6 1.0 CG A:LYS113 4.7 20.2 1.0 C A:CYS100 4.8 17.0 1.0 N A:LYS113 4.8 15.2 1.0 CA A:GLY98 4.9 18.8 1.0 CA A:GLN96 4.9 14.2 1.0 O A:CYS100 5.0 16.8 1.0 C A:LYS99 5.0 20.8 1.0

Zinc binding site 3 out of 4 in the Horse Liver Alcohol Dehydrogenase V203A in Complex with Nadh and N- Cylcohexyl Formamide


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 V203A in Complex with Nadh and N- Cylcohexyl Formamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn401 b:23.1 occ:1.00 NE2 B:HIS67 2.2 21.1 1.0 SG B:CYS174 2.2 19.4 1.0 O9 B:CXF404 2.2 22.7 1.0 SG B:CYS46 2.3 20.6 1.0 C7 B:CXF404 2.8 24.2 1.0 CD2 B:HIS67 3.1 19.8 1.0 CE1 B:HIS67 3.3 19.2 1.0 CB B:CYS46 3.3 19.6 1.0 CB B:CYS174 3.3 16.8 1.0 C5N B:NAI403 3.7 16.5 1.0 OG B:SER48 4.0 16.7 1.0 C4N B:NAI403 4.0 15.3 1.0 CB B:SER48 4.1 17.4 1.0 N8 B:CXF404 4.1 26.3 1.0 C6N B:NAI403 4.3 16.4 1.0 CG B:HIS67 4.3 17.9 1.0 O B:HOH501 4.3 30.0 0.7 ND1 B:HIS67 4.3 17.8 1.0 NH2 B:ARG369 4.4 26.0 1.0 CA B:CYS174 4.7 16.4 1.0 OE2 B:GLU68 4.8 21.5 1.0 CA B:CYS46 4.8 18.3 1.0 CE2 B:PHE93 4.9 15.7 1.0 N B:SER48 4.9 16.7 1.0 C1 B:CXF404 5.0 25.9 1.0

Zinc binding site 4 out of 4 in the Horse Liver Alcohol Dehydrogenase V203A in Complex with Nadh and N- Cylcohexyl Formamide


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 V203A in Complex with Nadh and N- Cylcohexyl Formamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn402 b:17.8 occ:1.00 SG B:CYS100 2.3 18.2 1.0 SG B:CYS103 2.3 16.7 1.0 SG B:CYS97 2.3 20.3 1.0 SG B:CYS111 2.3 17.5 1.0 CB B:CYS111 3.3 16.9 1.0 CB B:CYS100 3.4 20.9 1.0 CB B:CYS97 3.4 19.5 1.0 CB B:CYS103 3.5 16.7 1.0 N B:CYS97 3.5 18.0 1.0 CA B:CYS111 3.8 16.2 1.0 N B:CYS100 3.8 23.1 1.0 CA B:CYS97 3.9 20.0 1.0 N B:GLY98 3.9 20.6 1.0 N B:LEU112 4.0 17.1 1.0 CA B:CYS100 4.1 22.6 1.0 N B:CYS103 4.2 16.1 1.0 C B:CYS97 4.3 20.4 1.0 C B:CYS111 4.3 16.6 1.0 CA B:CYS103 4.4 16.9 1.0 N B:LYS99 4.5 21.4 1.0 C B:GLN96 4.6 18.1 1.0 C B:CYS100 4.8 24.6 1.0 CG B:LYS113 4.8 22.7 1.0 N B:LYS113 4.8 18.2 1.0 O B:CYS100 4.9 24.6 1.0 CA B:GLY98 4.9 20.3 1.0 CA B:GLN96 4.9 16.9 1.0 C B:LYS99 5.0 23.9 1.0

S.Mukherjee, S.D.E.Fried, S.G.Boxer. Role of Electrostatics in Hydride Transfer By Horse Liver Alcohol Dehydrogenase To Be Published.