Zinc in PDB 7uut: Ternary Complex Crystal Structure of Secondary Alcohol Dehydrogenases From the Thermoanaerobacter Ethanolicus Mutants C295A and I86A Provides Better Understanding of Catalytic Mechanism

Enzymatic activity of Ternary Complex Crystal Structure of Secondary Alcohol Dehydrogenases From the Thermoanaerobacter Ethanolicus Mutants C295A and I86A Provides Better Understanding of Catalytic Mechanism

All present enzymatic activity of Ternary Complex Crystal Structure of Secondary Alcohol Dehydrogenases From the Thermoanaerobacter Ethanolicus Mutants C295A and I86A Provides Better Understanding of Catalytic Mechanism:
1.1.1.80;

Protein crystallography data

The structure of Ternary Complex Crystal Structure of Secondary Alcohol Dehydrogenases From the Thermoanaerobacter Ethanolicus Mutants C295A and I86A Provides Better Understanding of Catalytic Mechanism, PDB code: 7uut was solved by T.Dinh, R.Phillips, K.Rahn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.47 / 1.89
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 79.87, 124.56, 166.47, 90, 90, 90
R / Rfree (%) 20 / 23.1

Other elements in 7uut:

The structure of Ternary Complex Crystal Structure of Secondary Alcohol Dehydrogenases From the Thermoanaerobacter Ethanolicus Mutants C295A and I86A Provides Better Understanding of Catalytic Mechanism also contains other interesting chemical elements:

Potassium (K) 4 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Ternary Complex Crystal Structure of Secondary Alcohol Dehydrogenases From the Thermoanaerobacter Ethanolicus Mutants C295A and I86A Provides Better Understanding of Catalytic Mechanism (pdb code 7uut). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Ternary Complex Crystal Structure of Secondary Alcohol Dehydrogenases From the Thermoanaerobacter Ethanolicus Mutants C295A and I86A Provides Better Understanding of Catalytic Mechanism, PDB code: 7uut:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 7uut

Go back to Zinc Binding Sites List in 7uut
Zinc binding site 1 out of 4 in the Ternary Complex Crystal Structure of Secondary Alcohol Dehydrogenases From the Thermoanaerobacter Ethanolicus Mutants C295A and I86A Provides Better Understanding of Catalytic Mechanism


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Ternary Complex Crystal Structure of Secondary Alcohol Dehydrogenases From the Thermoanaerobacter Ethanolicus Mutants C295A and I86A Provides Better Understanding of Catalytic Mechanism within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn401

b:122.8
occ:1.00
 OD2 A:ASP150 1.9 86.4 1.0
NE2 A:HIS59 2.1 96.9 1.0
SG A:CYS37 2.3 124.3 1.0
O17 A:2RP403 2.4 91.9 1.0
CB A:CYS37 2.9 91.3 1.0
CE1 A:HIS59 3.0 99.7 1.0
CG A:ASP150 3.1 73.9 1.0
CD2 A:HIS59 3.2 85.2 1.0
C5N A:NAP402 3.6 78.5 0.7
C9 A:2RP403 3.6 86.7 1.0
OD1 A:ASP150 3.8 71.1 1.0
OE2 A:GLU60 3.8 77.6 1.0
CE A:MET151 4.0 66.4 1.0
C6 A:2RP403 4.1 92.8 1.0
OG A:SER39 4.1 115.1 1.0
ND1 A:HIS59 4.1 96.5 1.0
C6N A:NAP402 4.2 84.4 0.7
CG A:HIS59 4.2 88.9 1.0
CB A:ASP150 4.3 66.3 1.0
C4N A:NAP402 4.3 71.0 0.7
CB A:SER39 4.3 120.2 1.0
CA A:CYS37 4.4 104.7 1.0
CD A:GLU60 4.4 77.6 1.0
C2 A:2RP403 4.4 87.5 1.0
CG A:GLU60 4.6 80.2 1.0
C13 A:2RP403 4.8 88.0 1.0
N A:SER39 5.0 127.8 1.0

Zinc binding site 2 out of 4 in 7uut

Go back to Zinc Binding Sites List in 7uut
Zinc binding site 2 out of 4 in the Ternary Complex Crystal Structure of Secondary Alcohol Dehydrogenases From the Thermoanaerobacter Ethanolicus Mutants C295A and I86A Provides Better Understanding of Catalytic Mechanism


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Ternary Complex Crystal Structure of Secondary Alcohol Dehydrogenases From the Thermoanaerobacter Ethanolicus Mutants C295A and I86A Provides Better Understanding of Catalytic Mechanism within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn401

b:50.1
occ:0.58
 OD2 B:ASP150 1.8 57.0 1.0
NE2 B:HIS59 2.0 42.2 1.0
O17 B:2RP403 2.4 64.0 1.0
SG B:CYS37 2.4 62.9 1.0
CE1 B:HIS59 2.9 60.7 1.0
CG B:ASP150 3.0 45.9 1.0
CB B:CYS37 3.1 50.0 1.0
CD2 B:HIS59 3.1 42.8 1.0
C5N B:NAP402 3.5 58.2 0.6
OD1 B:ASP150 3.6 50.6 1.0
C9 B:2RP403 3.7 62.0 1.0
OG B:SER39 3.8 85.5 1.0
OE2 B:GLU60 4.0 56.2 1.0
ND1 B:HIS59 4.0 48.7 1.0
CE B:MET151 4.0 46.2 1.0
C6 B:2RP403 4.1 59.8 1.0
C6N B:NAP402 4.1 61.9 0.6
C4N B:NAP402 4.2 49.0 0.6
CB B:ASP150 4.2 44.7 1.0
CG B:HIS59 4.2 39.7 1.0
CB B:SER39 4.2 59.6 1.0
CD B:GLU60 4.5 49.1 1.0
C2 B:2RP403 4.5 56.4 1.0
CA B:CYS37 4.6 54.9 1.0
CG B:GLU60 4.7 42.5 1.0
C13 B:2RP403 4.7 60.7 1.0
N B:SER39 5.0 67.9 1.0

Zinc binding site 3 out of 4 in 7uut

Go back to Zinc Binding Sites List in 7uut
Zinc binding site 3 out of 4 in the Ternary Complex Crystal Structure of Secondary Alcohol Dehydrogenases From the Thermoanaerobacter Ethanolicus Mutants C295A and I86A Provides Better Understanding of Catalytic Mechanism


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Ternary Complex Crystal Structure of Secondary Alcohol Dehydrogenases From the Thermoanaerobacter Ethanolicus Mutants C295A and I86A Provides Better Understanding of Catalytic Mechanism within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn401

b:42.2
occ:0.63
 OD2 C:ASP150 2.0 43.3 1.0
NE2 C:HIS59 2.0 49.4 1.0
SG C:CYS37 2.3 52.1 1.0
O17 C:2RP403 2.3 45.0 0.8
CE1 C:HIS59 2.9 46.7 1.0
CD2 C:HIS59 3.1 45.4 1.0
CB C:CYS37 3.1 34.2 1.0
CG C:ASP150 3.1 40.8 1.0
C5N C:NAP402 3.4 40.3 0.7
OG C:SER39 3.5 51.3 1.0
C9 C:2RP403 3.6 57.8 0.8
OD1 C:ASP150 3.6 47.0 1.0
CB C:SER39 3.9 49.8 1.0
C6N C:NAP402 4.0 48.0 0.7
C6 C:2RP403 4.0 55.9 0.8
ND1 C:HIS59 4.1 42.5 1.0
OE2 C:GLU60 4.1 48.7 1.0
CG C:HIS59 4.2 45.8 1.0
C4N C:NAP402 4.2 38.7 0.7
CE C:MET151 4.2 42.8 1.0
CB C:ASP150 4.3 34.3 1.0
C2 C:2RP403 4.4 50.9 0.8
CA C:CYS37 4.6 40.1 1.0
CD C:GLU60 4.6 40.7 1.0
C13 C:2RP403 4.7 60.8 0.8
CG C:GLU60 4.8 32.0 1.0
N C:SER39 4.8 43.8 1.0
CA C:SER39 5.0 57.0 1.0
N1N C:NAP402 5.0 48.4 0.7

Zinc binding site 4 out of 4 in 7uut

Go back to Zinc Binding Sites List in 7uut
Zinc binding site 4 out of 4 in the Ternary Complex Crystal Structure of Secondary Alcohol Dehydrogenases From the Thermoanaerobacter Ethanolicus Mutants C295A and I86A Provides Better Understanding of Catalytic Mechanism


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Ternary Complex Crystal Structure of Secondary Alcohol Dehydrogenases From the Thermoanaerobacter Ethanolicus Mutants C295A and I86A Provides Better Understanding of Catalytic Mechanism within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn401

b:51.1
occ:0.64
 OD2 D:ASP150 1.8 45.3 1.0
NE2 D:HIS59 2.0 45.5 1.0
SG D:CYS37 2.3 56.4 1.0
O17 D:2RP403 2.3 55.5 0.9
CE1 D:HIS59 2.9 54.6 1.0
CG D:ASP150 3.0 40.6 1.0
CD2 D:HIS59 3.1 38.8 1.0
CB D:CYS37 3.1 49.9 1.0
C5N D:NAP402 3.5 48.2 0.6
C9 D:2RP403 3.7 57.0 0.9
OD1 D:ASP150 3.7 45.5 1.0
OG D:SER39 3.8 82.0 1.0
ND1 D:HIS59 4.0 53.9 1.0
OE2 D:GLU60 4.0 43.8 1.0
C6N D:NAP402 4.1 47.0 0.6
C6 D:2RP403 4.1 52.8 0.9
CG D:HIS59 4.1 38.8 1.0
CB D:ASP150 4.2 33.0 1.0
C4N D:NAP402 4.2 39.5 0.6
CB D:SER39 4.2 66.9 1.0
CE D:MET151 4.3 37.0 1.0
C2 D:2RP403 4.3 52.8 0.9
CA D:CYS37 4.5 47.2 1.0
CD D:GLU60 4.6 45.2 1.0
C13 D:2RP403 4.7 61.7 0.9
CG D:GLU60 4.8 39.2 1.0
N D:SER39 5.0 46.6 1.0

Reference:

T.Dinh, K.T.Rahn, R.S.Phillips. Crystallographic Snapshots of Ternary Complexes of Thermophilic Secondary Alcohol Dehydrogenase From Thermoanaerobacter Pseudoethanolicus Reveal the Dynamics of Ligand Exchange and the Proton Relay Network. Proteins V. 90 1570 2022.
ISSN: ESSN 1097-0134
PubMed: 35357038
DOI: 10.1002/PROT.26339
Page generated: Wed Oct 30 12:22:58 2024

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