Zinc in PDB 7ux4: Crystallographic Snapshots of Ternary Complexes of Thermophilic Secondary Alcohol Dehydrogenase From Thermoanaerobacter Pseudoethanolicus Reveal the Dynamics of Ligand Exchange and the Proton Relay Network.

Enzymatic activity of Crystallographic Snapshots of Ternary Complexes of Thermophilic Secondary Alcohol Dehydrogenase From Thermoanaerobacter Pseudoethanolicus Reveal the Dynamics of Ligand Exchange and the Proton Relay Network.

All present enzymatic activity of Crystallographic Snapshots of Ternary Complexes of Thermophilic Secondary Alcohol Dehydrogenase From Thermoanaerobacter Pseudoethanolicus Reveal the Dynamics of Ligand Exchange and the Proton Relay Network.:
1.1.1.80;

Protein crystallography data

The structure of Crystallographic Snapshots of Ternary Complexes of Thermophilic Secondary Alcohol Dehydrogenase From Thermoanaerobacter Pseudoethanolicus Reveal the Dynamics of Ligand Exchange and the Proton Relay Network., PDB code: 7ux4 was solved by R.S.Phillips, T.Dinh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 68.63 / 2.23
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 80, 122.96, 165.44, 90, 90, 90
R / Rfree (%) 17.3 / 20.4

Other elements in 7ux4:

The structure of Crystallographic Snapshots of Ternary Complexes of Thermophilic Secondary Alcohol Dehydrogenase From Thermoanaerobacter Pseudoethanolicus Reveal the Dynamics of Ligand Exchange and the Proton Relay Network. also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms
Potassium (K) 8 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystallographic Snapshots of Ternary Complexes of Thermophilic Secondary Alcohol Dehydrogenase From Thermoanaerobacter Pseudoethanolicus Reveal the Dynamics of Ligand Exchange and the Proton Relay Network. (pdb code 7ux4). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Crystallographic Snapshots of Ternary Complexes of Thermophilic Secondary Alcohol Dehydrogenase From Thermoanaerobacter Pseudoethanolicus Reveal the Dynamics of Ligand Exchange and the Proton Relay Network., PDB code: 7ux4:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 7ux4

Go back to Zinc Binding Sites List in 7ux4
Zinc binding site 1 out of 4 in the Crystallographic Snapshots of Ternary Complexes of Thermophilic Secondary Alcohol Dehydrogenase From Thermoanaerobacter Pseudoethanolicus Reveal the Dynamics of Ligand Exchange and the Proton Relay Network.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystallographic Snapshots of Ternary Complexes of Thermophilic Secondary Alcohol Dehydrogenase From Thermoanaerobacter Pseudoethanolicus Reveal the Dynamics of Ligand Exchange and the Proton Relay Network. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn401

b:137.8
occ:1.00
 OD2 A:ASP150 2.0 99.9 1.0
NE2 A:HIS59 2.4 94.5 1.0
OE2 A:GLU60 2.4 95.0 1.0
CB A:CYS37 2.5 106.8 1.0
SG A:CYS37 2.6 121.2 1.0
O01 A:NWO404 2.8 111.3 1.0
CD2 A:HIS59 3.1 90.4 1.0
CG A:ASP150 3.2 81.6 1.0
CD A:GLU60 3.4 92.8 1.0
CE1 A:HIS59 3.4 102.3 1.0
CE A:MET151 3.5 83.0 1.0
CG A:GLU60 3.8 89.8 1.0
CB A:ASP150 3.9 76.4 1.0
CA A:CYS37 4.0 98.1 1.0
C02 A:NWO404 4.1 107.1 1.0
OD1 A:ASP150 4.2 84.4 1.0
CG A:HIS59 4.4 95.9 1.0
NZ A:LYS346 4.5 77.9 1.0
C08 A:NWO404 4.5 103.7 1.0
C5N A:NAP402 4.5 90.2 0.8
ND1 A:HIS59 4.5 104.2 1.0
OG A:SER39 4.5 115.5 1.0
OE1 A:GLU60 4.5 92.1 1.0
CB A:SER39 4.6 107.8 1.0
N A:CYS37 4.7 94.6 1.0
C A:CYS37 4.9 99.6 1.0

Zinc binding site 2 out of 4 in 7ux4

Go back to Zinc Binding Sites List in 7ux4
Zinc binding site 2 out of 4 in the Crystallographic Snapshots of Ternary Complexes of Thermophilic Secondary Alcohol Dehydrogenase From Thermoanaerobacter Pseudoethanolicus Reveal the Dynamics of Ligand Exchange and the Proton Relay Network.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystallographic Snapshots of Ternary Complexes of Thermophilic Secondary Alcohol Dehydrogenase From Thermoanaerobacter Pseudoethanolicus Reveal the Dynamics of Ligand Exchange and the Proton Relay Network. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn401

b:92.5
occ:1.00
 OD2 B:ASP150 1.9 69.0 1.0
NE2 B:HIS59 2.1 74.0 1.0
OE2 B:GLU60 2.5 72.2 1.0
O01 B:NWO404 2.6 85.5 0.8
SG B:CYS37 2.6 85.4 1.0
CB B:CYS37 2.7 68.1 1.0
CD2 B:HIS59 3.0 61.8 1.0
CG B:ASP150 3.0 69.1 1.0
CE1 B:HIS59 3.2 81.9 1.0
CD B:GLU60 3.5 68.2 1.0
CB B:ASP150 3.7 59.5 1.0
C02 B:NWO404 3.8 83.5 0.8
CE B:MET151 3.8 61.3 1.0
CG B:GLU60 3.8 49.3 1.0
OD1 B:ASP150 4.0 75.5 1.0
C08 B:NWO404 4.1 75.9 0.8
CG B:HIS59 4.2 55.5 1.0
CA B:CYS37 4.2 72.0 1.0
ND1 B:HIS59 4.3 63.9 1.0
C5N B:NAP402 4.3 72.4 0.7
O B:HOH531 4.4 63.4 1.0
OG B:SER39 4.4 89.9 1.0
OE1 B:GLU60 4.6 73.8 1.0
NZ B:LYS346 4.6 70.0 1.0
CB B:SER39 4.7 73.5 1.0
C03 B:NWO404 4.9 80.4 0.8
N B:CYS37 5.0 67.2 1.0

Zinc binding site 3 out of 4 in 7ux4

Go back to Zinc Binding Sites List in 7ux4
Zinc binding site 3 out of 4 in the Crystallographic Snapshots of Ternary Complexes of Thermophilic Secondary Alcohol Dehydrogenase From Thermoanaerobacter Pseudoethanolicus Reveal the Dynamics of Ligand Exchange and the Proton Relay Network.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crystallographic Snapshots of Ternary Complexes of Thermophilic Secondary Alcohol Dehydrogenase From Thermoanaerobacter Pseudoethanolicus Reveal the Dynamics of Ligand Exchange and the Proton Relay Network. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn401

b:66.8
occ:0.58
 OD2 C:ASP150 1.9 64.5 1.0
O C:HOH504 2.0 66.4 1.0
NE2 C:HIS59 2.1 79.2 1.0
SG C:CYS37 2.2 81.5 1.0
CB C:CYS37 2.6 70.5 1.0
OE2 C:GLU60 3.0 72.5 1.0
CE1 C:HIS59 3.0 77.3 1.0
CD2 C:HIS59 3.1 60.9 1.0
CG C:ASP150 3.2 64.9 1.0
C5N C:NAP402 3.7 60.9 0.8
OG C:SER39 3.8 86.0 1.0
CE C:MET151 3.9 62.0 1.0
OD1 C:ASP150 3.9 72.3 1.0
CD C:GLU60 4.0 67.2 1.0
CA C:CYS37 4.1 64.3 1.0
CB C:SER39 4.1 84.3 1.0
ND1 C:HIS59 4.2 72.5 1.0
CB C:ASP150 4.2 61.1 1.0
CG C:HIS59 4.2 64.1 1.0
C6N C:NAP402 4.3 64.0 0.8
CG C:GLU60 4.4 66.6 1.0
C4N C:NAP402 4.5 61.5 0.8
O C:HOH520 4.6 64.5 1.0
N C:SER39 4.8 76.8 1.0
O C:HOH560 4.8 73.5 1.0
C C:CYS37 4.9 64.8 1.0
O C:HOH508 4.9 60.3 1.0
NZ C:LYS346 4.9 56.0 1.0
N C:CYS37 4.9 67.9 1.0

Zinc binding site 4 out of 4 in 7ux4

Go back to Zinc Binding Sites List in 7ux4
Zinc binding site 4 out of 4 in the Crystallographic Snapshots of Ternary Complexes of Thermophilic Secondary Alcohol Dehydrogenase From Thermoanaerobacter Pseudoethanolicus Reveal the Dynamics of Ligand Exchange and the Proton Relay Network.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Crystallographic Snapshots of Ternary Complexes of Thermophilic Secondary Alcohol Dehydrogenase From Thermoanaerobacter Pseudoethanolicus Reveal the Dynamics of Ligand Exchange and the Proton Relay Network. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn401

b:82.7
occ:1.00
 OD2 D:ASP150 1.9 65.7 1.0
NE2 D:HIS59 2.2 64.0 1.0
OE2 D:GLU60 2.4 68.9 1.0
SG D:CYS37 2.4 79.6 1.0
CB D:CYS37 2.7 60.0 1.0
CD2 D:HIS59 2.9 45.2 1.0
CG D:ASP150 3.1 62.0 1.0
CE1 D:HIS59 3.3 70.2 1.0
CD D:GLU60 3.4 54.9 1.0
CG D:GLU60 3.8 51.0 1.0
CB D:ASP150 3.8 49.3 1.0
CE D:MET151 3.8 55.7 1.0
C02 D:NWO404 3.9 89.9 1.0
C03 D:NWO404 4.0 79.4 1.0
CA D:CYS37 4.1 59.6 1.0
OD1 D:ASP150 4.1 61.9 1.0
CG D:HIS59 4.2 60.8 1.0
ND1 D:HIS59 4.3 70.0 1.0
O01 D:NWO404 4.3 85.9 1.0
C5N D:NAP402 4.3 61.5 0.7
NZ D:LYS346 4.4 71.5 1.0
OG D:SER39 4.5 93.1 1.0
OE1 D:GLU60 4.5 71.5 1.0
O D:HOH510 4.7 60.1 1.0
CB D:SER39 4.7 70.3 1.0
N D:CYS37 4.9 55.8 1.0
O D:HOH501 5.0 59.1 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: Sat Apr 8 04:31:13 2023

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