Zinc in PDB 2jhg: Structural Evidence For A Ligand Coordination Switch in Liver Alcohol Dehydrogenase

All present enzymatic activity of Structural Evidence For A Ligand Coordination Switch in Liver Alcohol Dehydrogenase:
1.1.1.1;

The structure of Structural Evidence For A Ligand Coordination Switch in Liver Alcohol Dehydrogenase, PDB code: 2jhg was solved by R.Meijers, H.W.Adolph, Z.Dauter, K.S.Wilson, V.S.Lamzin, E.S.Cedergren-Zeppezauer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.83 / 1.20
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	50.186, 43.798, 92.516, 77.12, 87.44, 108.89
R / Rfree (%)	11.4 / 14.2

The binding sites of Zinc atom in the Structural Evidence For A Ligand Coordination Switch in Liver Alcohol Dehydrogenase (pdb code 2jhg). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Structural Evidence For A Ligand Coordination Switch in Liver Alcohol Dehydrogenase, PDB code: 2jhg:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Structural Evidence For A Ligand Coordination Switch in Liver Alcohol Dehydrogenase


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structural Evidence For A Ligand Coordination Switch in Liver Alcohol Dehydrogenase within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn401 b:9.0 occ:1.00 NE2 A:HIS67 2.0 8.0 1.0 O2 A:IBO404 2.1 8.2 0.6 O2 A:IBO404 2.1 11.8 0.4 SG A:CYS174 2.3 9.2 1.0 SG A:CYS46 2.3 8.9 1.0 CE1 A:HIS67 3.0 8.5 1.0 CD2 A:HIS67 3.0 8.4 1.0 C A:IBO404 3.1 8.1 0.6 C A:IBO404 3.1 17.5 0.4 NA A:IBO404 3.2 8.1 0.6 CB A:CYS46 3.2 8.9 1.0 CB A:CYS174 3.4 8.8 1.0 C5N A:NAD403 3.5 8.6 1.0 NA A:IBO404 3.5 19.0 0.4 OG A:SER48 4.0 8.9 1.0 C4N A:NAD403 4.0 9.6 1.0 C6N A:NAD403 4.1 8.9 1.0 CB A:SER48 4.1 8.6 1.0 ND1 A:HIS67 4.1 8.6 1.0 CG A:HIS67 4.2 8.0 1.0 CA A:IBO404 4.4 11.4 0.6 CA A:IBO404 4.5 19.6 0.4 OE1 A:GLU68 4.6 10.8 1.0 NH2 A:ARG369 4.6 10.6 1.0 CA A:CYS46 4.7 8.9 1.0 CA A:CYS174 4.7 8.6 1.0 N A:SER48 4.9 8.4 1.0 CB2 A:IBO404 4.9 20.6 0.4 N A:GLY175 5.0 9.1 1.0

Zinc binding site 2 out of 4 in the Structural Evidence For A Ligand Coordination Switch in Liver Alcohol Dehydrogenase


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Structural Evidence For A Ligand Coordination Switch in Liver Alcohol Dehydrogenase within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn402 b:11.3 occ:1.00 SG A:CYS111 2.3 10.4 1.0 SG A:CYS100 2.3 11.4 1.0 SG A:CYS103 2.4 10.8 1.0 SG A:CYS97 2.4 13.6 1.0 CB A:CYS111 3.3 9.7 1.0 CB A:CYS100 3.4 12.6 1.0 CB A:CYS103 3.4 11.2 1.0 CB A:CYS97 3.4 12.7 1.0 N A:CYS97 3.6 10.6 1.0 CA A:CYS111 3.8 9.7 1.0 N A:CYS100 3.9 13.6 1.0 CA A:CYS97 3.9 11.8 1.0 N A:GLY98 4.0 12.7 1.0 N A:LEU112 4.0 11.0 1.0 CA A:CYS100 4.2 13.2 1.0 N A:CYS103 4.2 10.8 1.0 C A:CYS111 4.3 9.9 1.0 C A:CYS97 4.4 12.6 1.0 CA A:CYS103 4.4 11.4 1.0 N A:LYS99 4.5 15.4 1.0 C A:GLN96 4.6 10.6 1.0 CG A:LYS113 4.7 12.2 0.6 N A:LYS113 4.8 10.7 1.0 C A:CYS100 4.8 13.1 1.0 O A:CYS100 4.9 13.0 1.0 CA A:GLN96 4.9 10.3 1.0 CA A:GLY98 4.9 14.2 1.0

Zinc binding site 3 out of 4 in the Structural Evidence For A Ligand Coordination Switch in Liver Alcohol Dehydrogenase


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Structural Evidence For A Ligand Coordination Switch in Liver Alcohol Dehydrogenase within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn401 b:11.3 occ:1.00 O2 B:IBO404 2.0 14.5 0.2 NE2 B:HIS67 2.0 10.6 1.0 O2 B:IBO404 2.1 11.2 0.8 SG B:CYS174 2.3 11.4 1.0 SG B:CYS46 2.3 10.8 1.0 C B:IBO404 3.0 14.3 0.8 CE1 B:HIS67 3.0 10.4 1.0 CD2 B:HIS67 3.1 10.2 1.0 C B:IBO404 3.1 15.5 0.2 NA B:IBO404 3.3 13.1 0.8 CB B:CYS46 3.3 11.2 1.0 CB B:CYS174 3.4 10.0 1.0 NA B:IBO404 3.4 14.5 0.2 C5N B:NAD403 3.4 10.8 1.0 OG B:SER48 4.0 11.6 1.0 C6N B:NAD403 4.0 11.0 1.0 C4N B:NAD403 4.0 10.4 1.0 CB B:SER48 4.1 11.3 1.0 ND1 B:HIS67 4.2 11.1 1.0 CG B:HIS67 4.2 10.8 1.0 CA B:IBO404 4.4 15.5 0.8 CA B:IBO404 4.4 15.5 0.2 NH2 B:ARG369 4.5 12.9 1.0 OE2 B:GLU68 4.6 13.3 1.0 CA B:CYS174 4.7 9.7 1.0 CA B:CYS46 4.7 12.0 1.0 CB2 B:IBO404 4.8 16.3 0.2 N B:SER48 4.9 11.1 1.0 N B:GLY175 5.0 10.7 1.0

Zinc binding site 4 out of 4 in the Structural Evidence For A Ligand Coordination Switch in Liver Alcohol Dehydrogenase


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Structural Evidence For A Ligand Coordination Switch in Liver Alcohol Dehydrogenase within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn402 b:13.3 occ:1.00 SG B:CYS111 2.3 12.7 1.0 SG B:CYS100 2.3 13.2 1.0 SG B:CYS103 2.3 12.4 1.0 SG B:CYS97 2.4 15.7 1.0 CB B:CYS111 3.3 11.0 1.0 CB B:CYS100 3.4 15.4 1.0 CB B:CYS103 3.4 12.6 1.0 CB B:CYS97 3.5 16.4 1.0 N B:CYS97 3.6 13.4 1.0 CA B:CYS111 3.7 11.6 1.0 N B:CYS100 3.9 15.2 1.0 CA B:CYS97 4.0 15.0 1.0 N B:LEU112 4.0 12.5 1.0 N B:GLY98 4.0 15.3 1.0 CA B:CYS100 4.2 15.4 1.0 N B:CYS103 4.2 11.8 1.0 C B:CYS111 4.3 11.7 1.0 CA B:CYS103 4.4 12.2 1.0 C B:CYS97 4.4 15.4 1.0 N B:LYS99 4.5 17.0 1.0 NZ B:LYS113 4.5 26.1 0.5 C B:GLN96 4.6 12.9 1.0 CG B:LYS113 4.7 16.2 0.5 C B:CYS100 4.8 15.5 1.0 N B:LYS113 4.8 13.1 1.0 O B:CYS100 4.9 14.7 1.0 CA B:GLN96 4.9 11.5 1.0 CG B:LYS113 4.9 17.3 0.5 CA B:GLY98 5.0 15.9 1.0

R.Meijers, H.W.Adolph, Z.Dauter, K.S.Wilson, V.S.Lamzin, E.S.Cedergren-Zeppezauer. Structural Evidence For A Ligand Coordination Switch in Liver Alcohol Dehydrogenase Biochemistry V. 46 5446 2007.
ISSN: ISSN 0006-2960
PubMed: 17429946
DOI: 10.1021/BI6023594