Zinc in PDB 9cqk: Horse Liver Alcohol Dehydrogenase F93W in Complex with Nadh and N- Cylcohexyl Formamide

All present enzymatic activity of Horse Liver Alcohol Dehydrogenase F93W in Complex with Nadh and N- Cylcohexyl Formamide:
1.1.1.1;

The structure of Horse Liver Alcohol Dehydrogenase F93W in Complex with Nadh and N- Cylcohexyl Formamide, PDB code: 9cqk 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)	36.03 / 1.65
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	42.573, 45.448, 92.145, 75.85, 78.69, 77.26
R / Rfree (%)	19.6 / 20.9

The binding sites of Zinc atom in the Horse Liver Alcohol Dehydrogenase F93W in Complex with Nadh and N- Cylcohexyl Formamide (pdb code 9cqk). 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 F93W in Complex with Nadh and N- Cylcohexyl Formamide, PDB code: 9cqk:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Horse Liver Alcohol Dehydrogenase F93W 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 F93W in Complex with Nadh and N- Cylcohexyl Formamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn401 b:21.6 occ:1.00 SG A:CYS174 2.2 13.8 1.0 NE2 A:HIS67 2.3 12.3 1.0 SG A:CYS46 2.3 13.1 1.0 O9 A:CXF404 2.4 19.9 1.0 C7 A:CXF404 2.8 18.7 1.0 CD2 A:HIS67 3.2 11.9 1.0 CB A:CYS46 3.2 12.7 1.0 CE1 A:HIS67 3.3 12.6 1.0 CB A:CYS174 3.5 13.2 1.0 C5N A:NAI403 3.6 11.0 1.0 OG A:SER48 4.0 10.8 1.0 C6N A:NAI403 4.1 10.9 1.0 CB A:SER48 4.1 10.8 1.0 N8 A:CXF404 4.1 19.0 1.0 C4N A:NAI403 4.1 10.8 1.0 CG A:HIS67 4.3 10.3 1.0 ND1 A:HIS67 4.4 11.3 1.0 NH2 A:ARG369 4.4 10.9 1.0 CA A:CYS46 4.6 14.2 1.0 OE2 A:GLU68 4.7 12.6 1.0 CA A:CYS174 4.8 12.9 1.0 N A:SER48 4.9 11.6 1.0 N A:GLY175 4.9 10.8 1.0 C1 A:CXF404 5.0 19.9 1.0 NE1 A:TRP93 5.0 10.2 1.0

Zinc binding site 2 out of 4 in the Horse Liver Alcohol Dehydrogenase F93W 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 F93W in Complex with Nadh and N- Cylcohexyl Formamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn402 b:12.5 occ:1.00 SG A:CYS97 2.4 13.5 1.0 SG A:CYS111 2.4 11.8 1.0 SG A:CYS100 2.4 13.0 1.0 SG A:CYS103 2.4 12.3 1.0 CB A:CYS103 3.5 12.7 1.0 CB A:CYS111 3.5 11.1 1.0 CB A:CYS97 3.5 14.0 1.0 N A:CYS97 3.5 13.5 1.0 CB A:CYS100 3.5 14.0 1.0 CA A:CYS111 3.8 11.4 1.0 N A:CYS100 3.8 14.7 1.0 CA A:CYS97 3.9 13.2 1.0 N A:GLY98 4.0 14.9 1.0 N A:LEU112 4.0 13.5 1.0 CA A:CYS100 4.2 14.3 1.0 N A:CYS103 4.2 11.8 1.0 C A:CYS97 4.3 15.1 1.0 C A:CYS111 4.3 11.5 1.0 CA A:CYS103 4.4 12.6 1.0 N A:LYS99 4.4 22.0 1.0 C A:GLN96 4.6 12.8 1.0 CG A:LYS113 4.6 15.0 1.0 N A:LYS113 4.8 13.2 1.0 O A:CYS100 4.8 14.2 1.0 CA A:GLN96 4.8 11.8 1.0 C A:CYS100 4.8 14.4 1.0 C A:LYS99 5.0 23.1 1.0 CA A:GLY98 5.0 16.0 1.0

Zinc binding site 3 out of 4 in the Horse Liver Alcohol Dehydrogenase F93W 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 F93W in Complex with Nadh and N- Cylcohexyl Formamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn401 b:21.3 occ:1.00 NE2 B:HIS67 2.2 12.1 1.0 SG B:CYS174 2.2 14.4 1.0 SG B:CYS46 2.3 15.8 1.0 O9 B:CXF404 2.4 19.6 1.0 C7 B:CXF404 2.9 19.6 1.0 CD2 B:HIS67 3.1 13.1 1.0 CB B:CYS46 3.2 16.2 1.0 CE1 B:HIS67 3.2 13.2 1.0 CB B:CYS174 3.5 13.1 1.0 C5N B:NAI403 3.5 12.4 1.0 OG B:SER48 3.9 11.8 1.0 CB B:SER48 4.0 12.9 1.0 C6N B:NAI403 4.1 13.6 1.0 C4N B:NAI403 4.1 12.8 1.0 N8 B:CXF404 4.2 19.8 1.0 CG B:HIS67 4.3 12.1 1.0 ND1 B:HIS67 4.3 11.9 1.0 NH2 B:ARG369 4.5 13.8 1.0 CA B:CYS46 4.7 15.8 1.0 CA B:CYS174 4.8 13.8 1.0 OE2 B:GLU68 4.8 11.5 1.0 N B:SER48 4.9 12.1 1.0 N B:GLY175 4.9 11.5 1.0 NE1 B:TRP93 5.0 10.6 1.0 C B:CYS174 5.0 13.2 1.0

Zinc binding site 4 out of 4 in the Horse Liver Alcohol Dehydrogenase F93W 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 F93W in Complex with Nadh and N- Cylcohexyl Formamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn402 b:12.6 occ:1.00 SG B:CYS111 2.4 12.4 1.0 SG B:CYS103 2.4 13.7 1.0 SG B:CYS100 2.4 12.4 1.0 SG B:CYS97 2.4 14.9 1.0 CB B:CYS111 3.3 12.8 1.0 CB B:CYS103 3.4 13.7 1.0 CB B:CYS97 3.4 13.7 1.0 CB B:CYS100 3.5 12.8 1.0 N B:CYS97 3.5 13.7 1.0 CA B:CYS111 3.8 12.4 1.0 N B:CYS100 3.9 12.3 1.0 CA B:CYS97 3.9 15.9 1.0 N B:GLY98 3.9 15.2 1.0 N B:LEU112 4.0 15.2 1.0 CA B:CYS100 4.2 12.7 1.0 N B:CYS103 4.2 12.9 1.0 C B:CYS111 4.3 12.9 1.0 C B:CYS97 4.3 16.2 1.0 CA B:CYS103 4.4 13.8 1.0 N B:LYS99 4.4 25.8 1.0 C B:GLN96 4.6 14.2 1.0 N B:LYS113 4.8 14.4 1.0 CG B:LYS113 4.8 14.1 1.0 CA B:GLN96 4.9 13.4 1.0 CA B:GLY98 4.9 16.2 1.0 C B:CYS100 4.9 12.5 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.