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Zinc in PDB 6owp: Horse Liver F93W Alcohol Dehydrogenase Complexed with Nad and Trifluoroethanol

Enzymatic activity of Horse Liver F93W Alcohol Dehydrogenase Complexed with Nad and Trifluoroethanol

All present enzymatic activity of Horse Liver F93W Alcohol Dehydrogenase Complexed with Nad and Trifluoroethanol:
1.1.1.1;

Protein crystallography data

The structure of Horse Liver F93W Alcohol Dehydrogenase Complexed with Nad and Trifluoroethanol, PDB code: 6owp was solved by B.V.Plapp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.97 / 1.14
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 44.280, 51.200, 92.310, 92.12, 102.98, 110.04
R / Rfree (%) 12.2 / 14.2

Other elements in 6owp:

The structure of Horse Liver F93W Alcohol Dehydrogenase Complexed with Nad and Trifluoroethanol also contains other interesting chemical elements:

Fluorine (F) 12 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Horse Liver F93W Alcohol Dehydrogenase Complexed with Nad and Trifluoroethanol (pdb code 6owp). 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 F93W Alcohol Dehydrogenase Complexed with Nad and Trifluoroethanol, PDB code: 6owp:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 6owp

Go back to Zinc Binding Sites List in 6owp
Zinc binding site 1 out of 4 in the Horse Liver F93W Alcohol Dehydrogenase Complexed with Nad and Trifluoroethanol


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Horse Liver F93W Alcohol Dehydrogenase Complexed with Nad and Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn401

b:8.9
occ:0.94
 O A:ETF404 1.9 8.3 0.5
NE2 A:HIS67 2.0 9.3 1.0
O A:ETF404 2.1 8.9 0.5
SG A:CYS174 2.3 8.9 1.0
SG A:CYS46 2.3 9.2 0.9
C2 A:ETF404 2.9 10.0 0.5
C2 A:ETF404 3.0 10.5 0.5
CE1 A:HIS67 3.1 8.6 1.0
CD2 A:HIS67 3.1 8.8 1.0
CB A:CYS46 3.3 10.0 0.9
CB A:CYS46 3.3 8.9 0.1
C5N A:NAJ403 3.4 8.0 1.0
CB A:CYS174 3.4 8.3 1.0
SG A:CYS46 3.7 9.1 0.1
OG A:SER48 3.7 8.6 1.0
CB A:SER48 4.0 8.5 1.0
C6N A:NAJ403 4.0 7.8 1.0
C4N A:NAJ403 4.0 8.2 1.0
F3 A:ETF404 4.1 14.2 0.5
C1 A:ETF404 4.1 10.5 0.5
ND1 A:HIS67 4.2 8.1 1.0
CG A:HIS67 4.2 8.1 1.0
C1 A:ETF404 4.3 10.1 0.5
F3 A:ETF404 4.6 11.3 0.5
NH2 A:ARG369 4.7 11.2 1.0
CA A:CYS174 4.7 8.0 1.0
F1 A:ETF404 4.8 15.1 0.5
CA A:CYS46 4.8 9.8 0.9
F1 A:ETF404 4.8 10.2 0.5
CA A:CYS46 4.8 9.5 0.1
N A:SER48 4.9 8.0 1.0
CZ2 A:TRP93 4.9 8.7 1.0
NE1 A:TRP93 4.9 8.6 1.0
CE2 A:TRP93 4.9 8.3 1.0
OE2 A:GLU68 5.0 10.7 1.0

Zinc binding site 2 out of 4 in 6owp

Go back to Zinc Binding Sites List in 6owp
Zinc binding site 2 out of 4 in the Horse Liver F93W Alcohol Dehydrogenase Complexed with Nad and Trifluoroethanol


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Horse Liver F93W Alcohol Dehydrogenase Complexed with Nad and Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn402

b:10.2
occ:1.00
 SG A:CYS111 2.3 9.7 1.0
SG A:CYS97 2.3 11.5 1.0
SG A:CYS100 2.3 10.7 1.0
SG A:CYS103 2.4 10.3 1.0
CB A:CYS111 3.3 8.9 1.0
CB A:CYS103 3.4 10.7 1.0
CB A:CYS100 3.4 11.4 1.0
CB A:CYS97 3.4 12.2 1.0
N A:CYS97 3.5 10.3 1.0
CA A:CYS111 3.7 8.8 1.0
N A:CYS100 3.9 12.7 1.0
CA A:CYS97 3.9 11.1 1.0
N A:GLY98 4.0 11.7 1.0
N A:LEU112 4.0 9.8 1.0
N A:CYS103 4.2 9.7 1.0
CA A:CYS100 4.2 12.2 1.0
C A:CYS111 4.3 9.3 1.0
C A:CYS97 4.3 12.7 1.0
CA A:CYS103 4.3 9.7 1.0
N A:LYS99 4.5 13.6 1.0
C A:GLN96 4.6 9.8 1.0
CG A:LYS113 4.9 15.2 1.0
C A:CYS100 4.9 11.4 1.0
N A:LYS113 4.9 10.2 1.0
O A:CYS100 4.9 11.9 1.0
CA A:GLN96 4.9 9.3 1.0
O A:HOH920 5.0 25.8 1.0
CA A:GLY98 5.0 13.2 1.0

Zinc binding site 3 out of 4 in 6owp

Go back to Zinc Binding Sites List in 6owp
Zinc binding site 3 out of 4 in the Horse Liver F93W Alcohol Dehydrogenase Complexed with Nad and Trifluoroethanol


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Horse Liver F93W Alcohol Dehydrogenase Complexed with Nad and Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn401

b:11.2
occ:0.94
 O B:ETF404 2.0 10.9 0.5
NE2 B:HIS67 2.0 11.4 1.0
O B:ETF404 2.0 13.1 0.6
SG B:CYS174 2.3 11.1 1.0
SG B:CYS46 2.3 11.8 0.9
C2 B:ETF404 2.9 13.1 0.6
C2 B:ETF404 2.9 11.1 0.5
CE1 B:HIS67 3.0 11.2 1.0
CD2 B:HIS67 3.1 10.4 1.0
CB B:CYS46 3.3 11.4 0.9
CB B:CYS46 3.3 11.8 0.1
C5N B:NAJ403 3.4 9.7 1.0
CB B:CYS174 3.4 10.2 1.0
SG B:CYS46 3.7 12.3 0.1
OG B:SER48 3.7 10.6 1.0
CB B:SER48 4.0 10.0 1.0
C6N B:NAJ403 4.0 9.5 1.0
C4N B:NAJ403 4.0 10.2 1.0
C1 B:ETF404 4.1 12.1 0.5
F3 B:ETF404 4.1 16.5 0.5
ND1 B:HIS67 4.2 10.6 1.0
CG B:HIS67 4.2 9.8 1.0
C1 B:ETF404 4.3 12.1 0.6
NH2 B:ARG369 4.6 12.9 1.0
F3 B:ETF404 4.7 13.8 0.6
CA B:CYS174 4.7 10.0 1.0
F1 B:ETF404 4.8 18.8 0.6
F1 B:ETF404 4.8 12.3 0.5
CA B:CYS46 4.8 11.1 1.0
CZ2 B:TRP93 4.9 10.6 1.0
N B:SER48 4.9 10.5 1.0
NE1 B:TRP93 4.9 11.0 1.0
CE2 B:TRP93 4.9 10.0 1.0
CA B:SER48 5.0 10.4 1.0

Zinc binding site 4 out of 4 in 6owp

Go back to Zinc Binding Sites List in 6owp
Zinc binding site 4 out of 4 in the Horse Liver F93W Alcohol Dehydrogenase Complexed with Nad and Trifluoroethanol


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Horse Liver F93W Alcohol Dehydrogenase Complexed with Nad and Trifluoroethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn402

b:12.1
occ:1.00
 SG B:CYS111 2.3 11.7 1.0
SG B:CYS97 2.3 14.1 1.0
SG B:CYS100 2.4 12.7 1.0
SG B:CYS103 2.4 11.5 1.0
CB B:CYS111 3.3 10.6 1.0
CB B:CYS100 3.4 14.9 1.0
CB B:CYS97 3.4 13.4 1.0
CB B:CYS103 3.4 12.0 1.0
N B:CYS97 3.5 12.5 1.0
CA B:CYS111 3.7 10.8 1.0
N B:CYS100 3.9 15.2 1.0
CA B:CYS97 3.9 13.4 1.0
N B:GLY98 4.0 13.8 1.0
N B:LEU112 4.0 11.2 1.0
CA B:CYS100 4.2 14.7 1.0
N B:CYS103 4.2 11.9 1.0
C B:CYS111 4.3 11.2 1.0
C B:CYS97 4.3 14.0 1.0
CA B:CYS103 4.4 12.1 1.0
N B:LYS99 4.5 15.1 1.0
C B:GLN96 4.6 11.7 1.0
N B:LYS113 4.8 11.8 1.0
C B:CYS100 4.8 14.0 1.0
CG B:LYS113 4.8 16.3 1.0
O B:CYS100 4.9 13.8 1.0
CA B:GLN96 4.9 11.3 1.0
CA B:GLY98 5.0 15.4 1.0
O B:HOH861 5.0 28.3 1.0

Reference:

B.V.Plapp, K.Kim. Substitutions of Amino Acid Residues in the Substrate Binding Site of Horse Liver Alcohol Dehydrogenase Have Small Effects on Structure But Significantly Affect Catalysis of Hydrogen Transfer. To Be Published.
Page generated: Tue Oct 29 04:37:53 2024

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