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Zinc in PDB 4dwv: Horse Alcohol Dehydrogenase Complexed with Nad+ and 2,3,4,5,6- Pentafluorobenzyl Alcohol

Enzymatic activity of Horse Alcohol Dehydrogenase Complexed with Nad+ and 2,3,4,5,6- Pentafluorobenzyl Alcohol

All present enzymatic activity of Horse Alcohol Dehydrogenase Complexed with Nad+ and 2,3,4,5,6- Pentafluorobenzyl Alcohol:
1.1.1.1;

Protein crystallography data

The structure of Horse Alcohol Dehydrogenase Complexed with Nad+ and 2,3,4,5,6- Pentafluorobenzyl Alcohol, PDB code: 4dwv was solved by B.V.Plapp, S.Ramaswamy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.14
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 44.290, 51.440, 92.490, 91.72, 103.09, 110.11
R / Rfree (%) 12.4 / 14.4

Other elements in 4dwv:

The structure of Horse Alcohol Dehydrogenase Complexed with Nad+ and 2,3,4,5,6- Pentafluorobenzyl Alcohol also contains other interesting chemical elements:

Fluorine (F) 10 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Horse Alcohol Dehydrogenase Complexed with Nad+ and 2,3,4,5,6- Pentafluorobenzyl Alcohol (pdb code 4dwv). 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 Alcohol Dehydrogenase Complexed with Nad+ and 2,3,4,5,6- Pentafluorobenzyl Alcohol, PDB code: 4dwv:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 4dwv

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Zinc binding site 1 out of 4 in the Horse Alcohol Dehydrogenase Complexed with Nad+ and 2,3,4,5,6- Pentafluorobenzyl Alcohol


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Horse Alcohol Dehydrogenase Complexed with Nad+ and 2,3,4,5,6- Pentafluorobenzyl Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn375

b:11.2
occ:1.00
 O1 A:PFB378 1.9 11.4 1.0
NE2 A:HIS67 2.1 11.0 1.0
SG A:CYS174 2.3 11.0 1.0
SG A:CYS46 2.3 10.7 1.0
C7 A:PFB378 2.9 11.3 1.0
CE1 A:HIS67 3.1 10.3 1.0
CD2 A:HIS67 3.1 10.1 1.0
CB A:CYS46 3.3 11.3 1.0
C5N A:NAJ377 3.3 10.0 1.0
CB A:CYS46 3.4 11.2 0.0
CB A:CYS174 3.4 9.9 1.0
OG A:SER48 3.8 10.8 1.0
C6N A:NAJ377 3.9 9.3 1.0
C4N A:NAJ377 3.9 10.7 1.0
SG A:CYS46 4.0 10.5 0.0
CB A:SER48 4.1 11.0 1.0
F6 A:PFB378 4.1 12.9 1.0
C1 A:PFB378 4.2 11.3 1.0
ND1 A:HIS67 4.2 11.0 1.0
CG A:HIS67 4.2 10.0 1.0
NH2 A:ARG369 4.6 11.4 1.0
C6 A:PFB378 4.6 12.2 1.0
CA A:CYS174 4.7 9.8 1.0
CA A:CYS46 4.8 11.1 1.0
N A:SER48 4.8 10.5 1.0
CE2 A:PHE93 4.8 11.7 1.0
OE2 A:GLU68 4.9 12.9 1.0
N1N A:NAJ377 4.9 8.5 1.0

Zinc binding site 2 out of 4 in 4dwv

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Zinc binding site 2 out of 4 in the Horse Alcohol Dehydrogenase Complexed with Nad+ and 2,3,4,5,6- Pentafluorobenzyl Alcohol


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Horse Alcohol Dehydrogenase Complexed with Nad+ and 2,3,4,5,6- Pentafluorobenzyl Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn376

b:12.1
occ:1.00
 SG A:CYS111 2.3 11.6 1.0
SG A:CYS103 2.3 11.9 1.0
SG A:CYS100 2.3 12.5 1.0
SG A:CYS97 2.4 13.5 1.0
CB A:CYS111 3.4 10.3 1.0
CB A:CYS103 3.4 12.9 1.0
CB A:CYS100 3.4 14.2 1.0
CB A:CYS97 3.4 13.6 1.0
N A:CYS97 3.5 12.1 1.0
CA A:CYS111 3.7 11.1 1.0
N A:CYS100 3.9 15.0 1.0
CA A:CYS97 3.9 13.3 1.0
N A:GLY98 4.0 13.3 1.0
N A:LEU112 4.0 11.3 1.0
N A:CYS103 4.2 11.9 1.0
CA A:CYS100 4.2 14.8 1.0
C A:CYS111 4.3 10.5 1.0
C A:CYS97 4.3 13.6 1.0
CA A:CYS103 4.4 11.7 1.0
N A:LYS99 4.5 15.3 1.0
C A:GLN96 4.6 11.8 1.0
N A:LYS113 4.9 11.5 1.0
C A:CYS100 4.9 14.6 1.0
CG A:LYS113 4.9 15.3 1.0
O A:CYS100 4.9 13.9 1.0
O A:HOH552 4.9 30.6 1.0
CA A:GLN96 4.9 11.0 1.0
CA A:GLY98 5.0 14.6 1.0

Zinc binding site 3 out of 4 in 4dwv

Go back to Zinc Binding Sites List in 4dwv
Zinc binding site 3 out of 4 in the Horse Alcohol Dehydrogenase Complexed with Nad+ and 2,3,4,5,6- Pentafluorobenzyl Alcohol


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Horse Alcohol Dehydrogenase Complexed with Nad+ and 2,3,4,5,6- Pentafluorobenzyl Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn375

b:14.3
occ:1.00
 O1 B:PFB378 2.0 14.5 1.0
NE2 B:HIS67 2.0 14.7 1.0
SG B:CYS174 2.3 14.1 1.0
SG B:CYS46 2.3 14.2 1.0
C7 B:PFB378 2.9 14.1 1.0
CD2 B:HIS67 3.0 12.6 1.0
CE1 B:HIS67 3.0 13.9 1.0
CB B:CYS46 3.3 13.6 1.0
C5N B:NAJ377 3.4 12.2 1.0
CB B:CYS174 3.4 12.5 1.0
OG B:SER48 3.8 13.5 1.0
C4N B:NAJ377 3.9 13.2 1.0
C6N B:NAJ377 3.9 12.7 1.0
CB B:SER48 4.0 12.8 1.0
F6 B:PFB378 4.1 15.8 1.0
ND1 B:HIS67 4.2 13.6 1.0
C1 B:PFB378 4.2 14.4 1.0
CG B:HIS67 4.2 12.8 1.0
NH2 B:ARG369 4.6 15.0 1.0
C6 B:PFB378 4.6 14.7 1.0
CA B:CYS174 4.7 12.1 1.0
CA B:CYS46 4.8 13.8 1.0
CE2 B:PHE93 4.9 14.3 1.0
N B:SER48 4.9 13.2 1.0
OE2 B:GLU68 4.9 15.3 1.0
N1N B:NAJ377 4.9 11.3 1.0

Zinc binding site 4 out of 4 in 4dwv

Go back to Zinc Binding Sites List in 4dwv
Zinc binding site 4 out of 4 in the Horse Alcohol Dehydrogenase Complexed with Nad+ and 2,3,4,5,6- Pentafluorobenzyl Alcohol


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Horse Alcohol Dehydrogenase Complexed with Nad+ and 2,3,4,5,6- Pentafluorobenzyl Alcohol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn376

b:15.7
occ:1.00
 SG B:CYS111 2.3 15.2 1.0
SG B:CYS97 2.3 18.5 1.0
SG B:CYS100 2.3 16.3 1.0
SG B:CYS103 2.3 14.7 1.0
CB B:CYS111 3.3 14.0 1.0
CB B:CYS103 3.4 13.9 1.0
CB B:CYS100 3.4 17.7 1.0
CB B:CYS97 3.4 18.1 1.0
N B:CYS97 3.5 15.4 1.0
CA B:CYS111 3.8 13.8 1.0
N B:CYS100 3.9 18.7 1.0
CA B:CYS97 3.9 17.5 1.0
N B:GLY98 4.0 17.1 1.0
N B:LEU112 4.0 14.4 1.0
CA B:CYS100 4.2 17.5 1.0
N B:CYS103 4.2 13.8 1.0
C B:CYS111 4.3 14.2 1.0
C B:CYS97 4.3 18.2 1.0
CA B:CYS103 4.3 13.9 1.0
N B:LYS99 4.5 19.3 1.0
C B:GLN96 4.6 14.3 1.0
N B:LYS113 4.8 15.9 1.0
C B:CYS100 4.8 16.8 1.0
CG B:LYS113 4.9 20.9 1.0
O B:CYS100 4.9 16.4 1.0
CA B:GLN96 4.9 13.8 1.0
CA B:GLY98 5.0 17.9 1.0

Reference:

B.V.Plapp, S.Ramaswamy. Atomic-Resolution Structures of Horse Liver Alcohol Dehydrogenase with Nad(+) and Fluoroalcohols Define Strained Michaelis Complexes. Biochemistry V. 51 4035 2012.
ISSN: ISSN 0006-2960
PubMed: 22531044
DOI: 10.1021/BI300378N
Page generated: Wed Dec 16 05:14:50 2020

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