Zinc in PDB 7jnu: New Condition to Crystallize Thermoanaerobacter Ethanolicus Secondary Alcohol Dehydrogenases I86A Mutant with 2-Pentanol and 3- Methylcylohexanol
Enzymatic activity of New Condition to Crystallize Thermoanaerobacter Ethanolicus Secondary Alcohol Dehydrogenases I86A Mutant with 2-Pentanol and 3- Methylcylohexanol
All present enzymatic activity of New Condition to Crystallize Thermoanaerobacter Ethanolicus Secondary Alcohol Dehydrogenases I86A Mutant with 2-Pentanol and 3- Methylcylohexanol:
1.1.1.2;
Protein crystallography data
The structure of New Condition to Crystallize Thermoanaerobacter Ethanolicus Secondary Alcohol Dehydrogenases I86A Mutant with 2-Pentanol and 3- Methylcylohexanol, PDB code: 7jnu
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)
|
39.48 /
2.40
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
79.890,
124.600,
166.480,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
21.8 /
24
|
Zinc Binding Sites:
The binding sites of Zinc atom in the New Condition to Crystallize Thermoanaerobacter Ethanolicus Secondary Alcohol Dehydrogenases I86A Mutant with 2-Pentanol and 3- Methylcylohexanol
(pdb code 7jnu). This binding sites where shown within
5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the
New Condition to Crystallize Thermoanaerobacter Ethanolicus Secondary Alcohol Dehydrogenases I86A Mutant with 2-Pentanol and 3- Methylcylohexanol, PDB code: 7jnu:
Jump to Zinc binding site number:
1;
2;
3;
4;
Zinc binding site 1 out
of 4 in 7jnu
Go back to
Zinc Binding Sites List in 7jnu
Zinc binding site 1 out
of 4 in the New Condition to Crystallize Thermoanaerobacter Ethanolicus Secondary Alcohol Dehydrogenases I86A Mutant with 2-Pentanol and 3- Methylcylohexanol
Mono view
Stereo pair view
|
A full contact list of Zinc with other atoms in the Zn binding
site number 1 of New Condition to Crystallize Thermoanaerobacter Ethanolicus Secondary Alcohol Dehydrogenases I86A Mutant with 2-Pentanol and 3- Methylcylohexanol within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Zn401
b:0.7
occ:1.00
|
NE2
|
A:HIS59
|
2.3
|
0.3
|
1.0
|
OD2
|
A:ASP150
|
2.3
|
92.5
|
1.0
|
SG
|
A:CYS37
|
2.6
|
0.9
|
1.0
|
CE1
|
A:HIS59
|
2.8
|
0.7
|
1.0
|
HE1
|
A:HIS59
|
2.9
|
0.7
|
1.0
|
HB2
|
A:SER39
|
3.2
|
0.1
|
1.0
|
HB3
|
A:SER39
|
3.2
|
0.1
|
1.0
|
CG
|
A:ASP150
|
3.3
|
85.9
|
1.0
|
CD2
|
A:HIS59
|
3.4
|
0.7
|
1.0
|
OD1
|
A:ASP150
|
3.6
|
80.7
|
1.0
|
CB
|
A:SER39
|
3.6
|
0.9
|
1.0
|
CB
|
A:CYS37
|
3.7
|
0.1
|
1.0
|
HB3
|
A:CYS37
|
3.7
|
0.9
|
1.0
|
HB2
|
A:CYS37
|
3.8
|
0.9
|
1.0
|
HD2
|
A:HIS59
|
3.8
|
0.5
|
1.0
|
ND1
|
A:HIS59
|
3.9
|
0.5
|
1.0
|
HE1
|
A:MET151
|
4.1
|
0.9
|
1.0
|
H
|
A:SER39
|
4.2
|
0.6
|
1.0
|
CG
|
A:HIS59
|
4.2
|
0.5
|
1.0
|
OG
|
A:SER39
|
4.3
|
0.0
|
1.0
|
HE3
|
A:MET151
|
4.6
|
0.9
|
1.0
|
HG
|
A:SER39
|
4.6
|
0.1
|
1.0
|
CB
|
A:ASP150
|
4.6
|
83.0
|
1.0
|
HD1
|
A:HIS59
|
4.6
|
0.9
|
1.0
|
HB2
|
A:ASP150
|
4.7
|
99.7
|
1.0
|
CE
|
A:MET151
|
4.7
|
85.7
|
1.0
|
HE2
|
A:MET151
|
4.8
|
0.9
|
1.0
|
OE1
|
A:GLU60
|
4.8
|
97.6
|
1.0
|
HB3
|
A:ASP150
|
4.9
|
99.7
|
1.0
|
N
|
A:SER39
|
4.9
|
0.1
|
1.0
|
CA
|
A:SER39
|
4.9
|
0.5
|
1.0
|
|
Zinc binding site 2 out
of 4 in 7jnu
Go back to
Zinc Binding Sites List in 7jnu
Zinc binding site 2 out
of 4 in the New Condition to Crystallize Thermoanaerobacter Ethanolicus Secondary Alcohol Dehydrogenases I86A Mutant with 2-Pentanol and 3- Methylcylohexanol
Mono view
Stereo pair view
|
A full contact list of Zinc with other atoms in the Zn binding
site number 2 of New Condition to Crystallize Thermoanaerobacter Ethanolicus Secondary Alcohol Dehydrogenases I86A Mutant with 2-Pentanol and 3- Methylcylohexanol within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Zn401
b:63.0
occ:0.66
|
NE2
|
B:HIS59
|
1.7
|
30.0
|
1.0
|
HO13
|
B:2SL402
|
1.9
|
0.1
|
1.0
|
OD2
|
B:ASP150
|
2.1
|
64.8
|
1.0
|
SG
|
B:CYS37
|
2.4
|
72.3
|
1.0
|
CE1
|
B:HIS59
|
2.5
|
30.0
|
1.0
|
O13
|
B:2SL402
|
2.6
|
89.1
|
1.0
|
CD2
|
B:HIS59
|
2.9
|
30.0
|
1.0
|
H15
|
B:2SL402
|
3.0
|
0.6
|
1.0
|
HB2
|
B:CYS37
|
3.1
|
84.3
|
1.0
|
HB2
|
B:SER39
|
3.1
|
0.6
|
1.0
|
CB
|
B:CYS37
|
3.1
|
70.2
|
1.0
|
HB3
|
B:CYS37
|
3.1
|
84.3
|
1.0
|
CG
|
B:ASP150
|
3.2
|
57.4
|
1.0
|
C15
|
B:2SL402
|
3.2
|
92.9
|
1.0
|
OG
|
B:SER39
|
3.3
|
0.5
|
1.0
|
H16
|
B:2SL402
|
3.6
|
0.4
|
1.0
|
ND1
|
B:HIS59
|
3.7
|
30.0
|
1.0
|
H17A
|
B:2SL402
|
3.7
|
99.0
|
1.0
|
CB
|
B:SER39
|
3.7
|
87.1
|
1.0
|
OD1
|
B:ASP150
|
3.8
|
60.4
|
1.0
|
HG
|
B:SER39
|
3.8
|
0.7
|
1.0
|
C16
|
B:2SL402
|
3.8
|
0.1
|
1.0
|
CG
|
B:HIS59
|
3.9
|
30.0
|
1.0
|
HE1
|
B:MET151
|
4.0
|
64.9
|
1.0
|
H
|
B:SER39
|
4.0
|
0.1
|
1.0
|
OE2
|
B:GLU60
|
4.1
|
60.1
|
1.0
|
C17
|
B:2SL402
|
4.2
|
82.4
|
1.0
|
HE3
|
B:MET151
|
4.2
|
64.9
|
1.0
|
HB3
|
B:SER39
|
4.2
|
0.6
|
1.0
|
CB
|
B:ASP150
|
4.3
|
52.3
|
1.0
|
HB2
|
B:ASP150
|
4.3
|
62.8
|
1.0
|
H17
|
B:2SL402
|
4.3
|
99.0
|
1.0
|
HG3
|
B:GLU60
|
4.4
|
65.7
|
1.0
|
CE
|
B:MET151
|
4.5
|
54.0
|
1.0
|
HB3
|
B:ASP150
|
4.5
|
62.8
|
1.0
|
HG2
|
B:GLU60
|
4.6
|
65.7
|
1.0
|
C14
|
B:2SL402
|
4.6
|
0.1
|
1.0
|
CD
|
B:GLU60
|
4.6
|
56.8
|
1.0
|
CA
|
B:CYS37
|
4.6
|
70.3
|
1.0
|
HE2
|
B:MET151
|
4.6
|
64.9
|
1.0
|
H14B
|
B:2SL402
|
4.7
|
0.8
|
1.0
|
N
|
B:SER39
|
4.7
|
83.3
|
1.0
|
H16A
|
B:2SL402
|
4.8
|
0.4
|
1.0
|
CG
|
B:GLU60
|
4.8
|
54.6
|
1.0
|
CA
|
B:SER39
|
4.9
|
85.8
|
1.0
|
HA
|
B:CYS37
|
4.9
|
84.5
|
1.0
|
H14A
|
B:2SL402
|
4.9
|
0.8
|
1.0
|
|
Zinc binding site 3 out
of 4 in 7jnu
Go back to
Zinc Binding Sites List in 7jnu
Zinc binding site 3 out
of 4 in the New Condition to Crystallize Thermoanaerobacter Ethanolicus Secondary Alcohol Dehydrogenases I86A Mutant with 2-Pentanol and 3- Methylcylohexanol
Mono view
Stereo pair view
|
A full contact list of Zinc with other atoms in the Zn binding
site number 3 of New Condition to Crystallize Thermoanaerobacter Ethanolicus Secondary Alcohol Dehydrogenases I86A Mutant with 2-Pentanol and 3- Methylcylohexanol within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Zn401
b:55.4
occ:0.76
|
NE2
|
C:HIS59
|
1.9
|
55.7
|
1.0
|
SG
|
C:CYS37
|
2.2
|
58.8
|
1.0
|
CE1
|
C:HIS59
|
2.8
|
58.2
|
1.0
|
O
|
C:HOH515
|
3.0
|
64.1
|
1.0
|
HE1
|
C:HIS59
|
3.0
|
69.9
|
1.0
|
HB2
|
C:CYS37
|
3.0
|
68.3
|
1.0
|
CD2
|
C:HIS59
|
3.0
|
52.6
|
1.0
|
H5N
|
C:NAP402
|
3.0
|
30.0
|
1.0
|
OD2
|
C:ASP150
|
3.1
|
56.0
|
1.0
|
CB
|
C:CYS37
|
3.1
|
56.9
|
1.0
|
HG
|
C:SER39
|
3.1
|
80.2
|
1.0
|
H6N
|
C:NAP402
|
3.2
|
30.0
|
1.0
|
HB3
|
C:CYS37
|
3.2
|
68.3
|
1.0
|
HD2
|
C:HIS59
|
3.3
|
63.2
|
1.0
|
HB2
|
C:SER39
|
3.3
|
80.9
|
1.0
|
C5N
|
C:NAP402
|
3.4
|
30.0
|
1.0
|
C6N
|
C:NAP402
|
3.4
|
30.0
|
1.0
|
OG
|
C:SER39
|
3.5
|
66.7
|
1.0
|
OD1
|
C:ASP150
|
3.5
|
51.0
|
1.0
|
CG
|
C:ASP150
|
3.7
|
49.9
|
1.0
|
CB
|
C:SER39
|
3.9
|
67.4
|
1.0
|
ND1
|
C:HIS59
|
4.0
|
54.9
|
1.0
|
H
|
C:SER39
|
4.0
|
80.5
|
1.0
|
CG
|
C:HIS59
|
4.1
|
54.2
|
1.0
|
OE1
|
C:GLU60
|
4.2
|
53.1
|
1.0
|
N1N
|
C:NAP402
|
4.4
|
30.0
|
1.0
|
C4N
|
C:NAP402
|
4.4
|
30.0
|
1.0
|
HG3
|
C:GLU60
|
4.4
|
53.4
|
1.0
|
HB3
|
C:SER39
|
4.5
|
80.9
|
1.0
|
CA
|
C:CYS37
|
4.5
|
57.0
|
1.0
|
HG2
|
C:GLU60
|
4.5
|
53.4
|
1.0
|
O4D
|
C:NAP402
|
4.6
|
30.0
|
1.0
|
CD
|
C:GLU60
|
4.6
|
48.2
|
1.0
|
HA
|
C:CYS37
|
4.7
|
68.4
|
1.0
|
HD1
|
C:HIS59
|
4.7
|
65.9
|
1.0
|
CG
|
C:GLU60
|
4.8
|
44.4
|
1.0
|
H4N
|
C:NAP402
|
4.8
|
30.0
|
1.0
|
N
|
C:SER39
|
4.8
|
67.0
|
1.0
|
CB
|
C:ASP150
|
4.9
|
47.2
|
1.0
|
HZ3
|
C:LYS346
|
4.9
|
63.3
|
1.0
|
HB2
|
C:ASP150
|
4.9
|
56.8
|
1.0
|
C1D
|
C:NAP402
|
5.0
|
30.0
|
1.0
|
CA
|
C:SER39
|
5.0
|
69.8
|
1.0
|
|
Zinc binding site 4 out
of 4 in 7jnu
Go back to
Zinc Binding Sites List in 7jnu
Zinc binding site 4 out
of 4 in the New Condition to Crystallize Thermoanaerobacter Ethanolicus Secondary Alcohol Dehydrogenases I86A Mutant with 2-Pentanol and 3- Methylcylohexanol
Mono view
Stereo pair view
|
A full contact list of Zinc with other atoms in the Zn binding
site number 4 of New Condition to Crystallize Thermoanaerobacter Ethanolicus Secondary Alcohol Dehydrogenases I86A Mutant with 2-Pentanol and 3- Methylcylohexanol within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Zn401
b:61.0
occ:0.63
|
HO13
|
D:2SL402
|
1.5
|
78.6
|
1.0
|
O13
|
D:2SL402
|
1.8
|
65.4
|
1.0
|
SG
|
D:CYS37
|
2.1
|
63.2
|
1.0
|
OD2
|
D:ASP150
|
2.2
|
55.7
|
1.0
|
NE2
|
D:HIS59
|
2.2
|
53.0
|
1.0
|
CE1
|
D:HIS59
|
2.9
|
58.7
|
1.0
|
HE1
|
D:HIS59
|
2.9
|
70.5
|
1.0
|
H5N
|
D:NAP403
|
2.9
|
30.0
|
1.0
|
H6N
|
D:NAP403
|
3.0
|
30.0
|
1.0
|
H16
|
D:2SL402
|
3.1
|
77.1
|
1.0
|
C15
|
D:2SL402
|
3.1
|
66.0
|
1.0
|
HG
|
D:SER39
|
3.2
|
90.2
|
1.0
|
CB
|
D:CYS37
|
3.2
|
58.6
|
1.0
|
HB2
|
D:CYS37
|
3.2
|
70.5
|
1.0
|
HB2
|
D:SER39
|
3.2
|
82.9
|
1.0
|
HB3
|
D:CYS37
|
3.3
|
70.5
|
1.0
|
CG
|
D:ASP150
|
3.3
|
52.0
|
1.0
|
CD2
|
D:HIS59
|
3.3
|
53.5
|
1.0
|
C5N
|
D:NAP403
|
3.4
|
30.0
|
1.0
|
C6N
|
D:NAP403
|
3.4
|
30.0
|
1.0
|
OG
|
D:SER39
|
3.5
|
75.1
|
1.0
|
H15
|
D:2SL402
|
3.5
|
79.3
|
1.0
|
C16
|
D:2SL402
|
3.6
|
64.2
|
1.0
|
HD2
|
D:HIS59
|
3.6
|
64.3
|
1.0
|
HE1
|
D:MET151
|
3.8
|
62.7
|
1.0
|
CB
|
D:SER39
|
3.8
|
69.0
|
1.0
|
OD1
|
D:ASP150
|
3.9
|
53.2
|
1.0
|
H
|
D:SER39
|
3.9
|
77.2
|
1.0
|
H14B
|
D:2SL402
|
4.0
|
83.6
|
1.0
|
ND1
|
D:HIS59
|
4.1
|
55.2
|
1.0
|
HE2
|
D:MET151
|
4.1
|
62.7
|
1.0
|
C14
|
D:2SL402
|
4.2
|
69.6
|
1.0
|
H16A
|
D:2SL402
|
4.2
|
77.1
|
1.0
|
CE
|
D:MET151
|
4.3
|
52.2
|
1.0
|
CG
|
D:HIS59
|
4.3
|
51.6
|
1.0
|
OE2
|
D:GLU60
|
4.4
|
52.3
|
1.0
|
HE3
|
D:MET151
|
4.4
|
62.7
|
1.0
|
HB3
|
D:SER39
|
4.4
|
82.9
|
1.0
|
N1N
|
D:NAP403
|
4.5
|
30.0
|
1.0
|
CB
|
D:ASP150
|
4.5
|
48.1
|
1.0
|
H17A
|
D:2SL402
|
4.5
|
73.4
|
1.0
|
C4N
|
D:NAP403
|
4.5
|
30.0
|
1.0
|
CA
|
D:CYS37
|
4.6
|
59.7
|
1.0
|
HB2
|
D:ASP150
|
4.6
|
57.8
|
1.0
|
HB3
|
D:ASP150
|
4.6
|
57.8
|
1.0
|
N
|
D:SER39
|
4.7
|
64.3
|
1.0
|
C17
|
D:2SL402
|
4.7
|
61.1
|
1.0
|
O4D
|
D:NAP403
|
4.7
|
30.0
|
1.0
|
H14A
|
D:2SL402
|
4.7
|
83.6
|
1.0
|
HA
|
D:CYS37
|
4.8
|
71.7
|
1.0
|
HD1
|
D:HIS59
|
4.8
|
66.3
|
1.0
|
HG3
|
D:GLU60
|
4.8
|
61.0
|
1.0
|
H14
|
D:2SL402
|
4.8
|
83.6
|
1.0
|
CA
|
D:SER39
|
4.9
|
65.1
|
1.0
|
CD
|
D:GLU60
|
4.9
|
50.4
|
1.0
|
HG2
|
D:GLU60
|
5.0
|
61.0
|
1.0
|
|
Reference:
T.Dinh,
K.Rahn,
R.Phillips.
New Condition to Crystallize Thermoanaerobacter Ethanolicus Secondary Alcohol Dehydrogenases I86A Mutant with 2-Pentanol and 3-Methylcylohexanol at 1.9A Resolution To Be Published.
Page generated: Wed Dec 16 13:46:37 2020
|