Zinc in PDB 6spj: A4V Mutant of Human SOD1 with Ebselen Derivative 1
Enzymatic activity of A4V Mutant of Human SOD1 with Ebselen Derivative 1
All present enzymatic activity of A4V Mutant of Human SOD1 with Ebselen Derivative 1:
1.15.1.1;
Protein crystallography data
The structure of A4V Mutant of Human SOD1 with Ebselen Derivative 1, PDB code: 6spj
was solved by
V.Chantadul,
K.Amporndanai,
G.Wright,
S.Antonyuk,
S.Hasnain,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
97.33 /
1.97
|
|
Space group
|
C 1 2 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
112.506,
194.658,
75.169,
90.00,
96.97,
90.00
|
|
R / Rfree (%)
|
18.3 /
22.5
|
Other elements in 6spj:
The structure of A4V Mutant of Human SOD1 with Ebselen Derivative 1 also contains other interesting chemical elements:
Zinc Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Zinc atom in the A4V Mutant of Human SOD1 with Ebselen Derivative 1
(pdb code 6spj). This binding sites where shown within
5.0 Angstroms radius around Zinc atom.
In total 12 binding sites of Zinc where determined in the
A4V Mutant of Human SOD1 with Ebselen Derivative 1, PDB code: 6spj:
Jump to Zinc binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Zinc binding site 1 out
of 12 in 6spj
Go back to
Zinc Binding Sites List in 6spj
Zinc binding site 1 out
of 12 in the A4V Mutant of Human SOD1 with Ebselen Derivative 1
 Mono view
 Stereo pair view
|
|
A full contact list of Zinc with other atoms in the Zn binding
site number 1 of A4V Mutant of Human SOD1 with Ebselen Derivative 1 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Zn201
b:25.4
occ:1.00
|
OD1
|
A:ASP83
|
1.9
|
24.1
|
1.0
|
|
ND1
|
A:HIS63
|
2.0
|
25.6
|
1.0
|
|
ND1
|
A:HIS80
|
2.0
|
30.9
|
1.0
|
|
ND1
|
A:HIS71
|
2.1
|
25.6
|
1.0
|
|
CG
|
A:ASP83
|
2.7
|
23.3
|
1.0
|
|
OD2
|
A:ASP83
|
2.9
|
23.1
|
1.0
|
|
CE1
|
A:HIS80
|
2.9
|
32.6
|
1.0
|
|
CE1
|
A:HIS71
|
2.9
|
25.3
|
1.0
|
|
CE1
|
A:HIS63
|
3.0
|
27.6
|
1.0
|
|
CG
|
A:HIS63
|
3.0
|
26.6
|
1.0
|
|
CG
|
A:HIS80
|
3.0
|
30.6
|
1.0
|
|
CG
|
A:HIS71
|
3.2
|
26.9
|
1.0
|
|
CB
|
A:HIS63
|
3.3
|
27.1
|
1.0
|
|
CB
|
A:HIS80
|
3.5
|
28.6
|
1.0
|
|
CB
|
A:HIS71
|
3.5
|
26.4
|
1.0
|
|
O
|
A:LYS136
|
3.7
|
36.4
|
1.0
|
|
CA
|
A:HIS71
|
3.8
|
28.0
|
1.0
|
|
NE2
|
A:HIS80
|
4.0
|
30.6
|
1.0
|
|
NE2
|
A:HIS63
|
4.1
|
28.7
|
1.0
|
|
CD2
|
A:HIS80
|
4.1
|
29.4
|
1.0
|
|
CD2
|
A:HIS63
|
4.1
|
28.4
|
1.0
|
|
NE2
|
A:HIS71
|
4.1
|
25.4
|
1.0
|
|
CB
|
A:ASP83
|
4.1
|
22.7
|
1.0
|
|
CD2
|
A:HIS71
|
4.2
|
25.7
|
1.0
|
|
N
|
A:HIS80
|
4.6
|
29.5
|
1.0
|
|
O
|
A:HOH375
|
4.7
|
30.2
|
1.0
|
|
CA
|
A:HIS80
|
4.7
|
28.0
|
1.0
|
|
CA
|
A:ASP83
|
4.7
|
23.2
|
1.0
|
|
N
|
A:GLY72
|
4.7
|
28.0
|
1.0
|
|
C
|
A:LYS136
|
4.8
|
32.5
|
1.0
|
|
C
|
A:HIS71
|
4.8
|
29.6
|
1.0
|
|
N
|
A:HIS71
|
4.8
|
29.3
|
1.0
|
|
CA
|
A:HIS63
|
4.9
|
27.3
|
1.0
|
|
N
|
A:ASP83
|
4.9
|
23.8
|
1.0
|
|
Zinc binding site 2 out
of 12 in 6spj
Go back to
Zinc Binding Sites List in 6spj
Zinc binding site 2 out
of 12 in the A4V Mutant of Human SOD1 with Ebselen Derivative 1
 Mono view
 Stereo pair view
|
|
A full contact list of Zinc with other atoms in the Zn binding
site number 2 of A4V Mutant of Human SOD1 with Ebselen Derivative 1 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Zn203
b:23.0
occ:0.15
|
NE2
|
A:HIS120
|
1.9
|
24.0
|
1.0
|
|
NE2
|
A:HIS48
|
2.1
|
23.3
|
1.0
|
|
NE2
|
A:HIS63
|
2.6
|
28.7
|
1.0
|
|
CE1
|
A:HIS120
|
2.6
|
24.1
|
1.0
|
|
ND1
|
A:HIS46
|
2.6
|
26.6
|
1.0
|
|
CE1
|
A:HIS48
|
2.6
|
24.2
|
1.0
|
|
O
|
A:HOH337
|
2.7
|
29.3
|
1.0
|
|
CD2
|
A:HIS120
|
3.0
|
23.1
|
1.0
|
|
CD2
|
A:HIS63
|
3.0
|
28.4
|
1.0
|
|
O4
|
A:SO4209
|
3.1
|
28.7
|
0.5
|
|
CD2
|
A:HIS48
|
3.4
|
24.0
|
1.0
|
|
CG
|
A:HIS46
|
3.4
|
26.1
|
1.0
|
|
CB
|
A:HIS46
|
3.5
|
25.1
|
1.0
|
|
CE1
|
A:HIS46
|
3.6
|
26.8
|
1.0
|
|
ND1
|
A:HIS120
|
3.7
|
22.0
|
1.0
|
|
CE1
|
A:HIS63
|
3.8
|
27.6
|
1.0
|
|
ND1
|
A:HIS48
|
3.9
|
22.8
|
1.0
|
|
CG
|
A:HIS120
|
3.9
|
23.4
|
1.0
|
|
O2
|
A:SO4209
|
3.9
|
40.0
|
0.5
|
|
S
|
A:SO4209
|
4.1
|
35.5
|
0.5
|
|
CG
|
A:HIS48
|
4.2
|
23.9
|
1.0
|
|
CG
|
A:HIS63
|
4.3
|
26.6
|
1.0
|
|
CD2
|
A:HIS46
|
4.5
|
26.4
|
1.0
|
|
NE2
|
A:HIS46
|
4.6
|
26.6
|
1.0
|
|
ND1
|
A:HIS63
|
4.7
|
25.6
|
1.0
|
|
CB
|
A:VAL118
|
4.7
|
21.4
|
1.0
|
|
O1
|
A:SO4209
|
4.7
|
41.5
|
0.5
|
|
O
|
A:HOH324
|
4.8
|
39.8
|
1.0
|
|
CA
|
A:HIS46
|
4.8
|
23.2
|
1.0
|
|
CG1
|
A:VAL118
|
4.9
|
21.8
|
1.0
|
|
Zinc binding site 3 out
of 12 in 6spj
Go back to
Zinc Binding Sites List in 6spj
Zinc binding site 3 out
of 12 in the A4V Mutant of Human SOD1 with Ebselen Derivative 1
 Mono view
 Stereo pair view
|
|
A full contact list of Zinc with other atoms in the Zn binding
site number 3 of A4V Mutant of Human SOD1 with Ebselen Derivative 1 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Zn201
b:26.7
occ:1.00
|
OD1
|
B:ASP83
|
1.9
|
22.3
|
1.0
|
|
ND1
|
B:HIS63
|
2.0
|
25.3
|
1.0
|
|
ND1
|
B:HIS80
|
2.0
|
26.2
|
1.0
|
|
ND1
|
B:HIS71
|
2.1
|
26.9
|
1.0
|
|
CG
|
B:ASP83
|
2.7
|
27.5
|
1.0
|
|
OD2
|
B:ASP83
|
2.9
|
26.9
|
1.0
|
|
CE1
|
B:HIS80
|
2.9
|
24.8
|
1.0
|
|
CE1
|
B:HIS63
|
3.0
|
26.1
|
1.0
|
|
CE1
|
B:HIS71
|
3.0
|
28.3
|
1.0
|
|
CG
|
B:HIS63
|
3.0
|
26.7
|
1.0
|
|
CG
|
B:HIS80
|
3.0
|
25.9
|
1.0
|
|
CG
|
B:HIS71
|
3.2
|
27.9
|
1.0
|
|
CB
|
B:HIS63
|
3.3
|
27.7
|
1.0
|
|
CB
|
B:HIS80
|
3.4
|
26.7
|
1.0
|
|
CB
|
B:HIS71
|
3.6
|
29.3
|
1.0
|
|
O
|
B:LYS136
|
3.6
|
31.5
|
1.0
|
|
CA
|
B:HIS71
|
3.9
|
27.6
|
1.0
|
|
NE2
|
B:HIS80
|
4.0
|
24.8
|
1.0
|
|
NE2
|
B:HIS63
|
4.1
|
29.0
|
1.0
|
|
CD2
|
B:HIS80
|
4.1
|
26.1
|
1.0
|
|
CB
|
B:ASP83
|
4.1
|
26.6
|
1.0
|
|
CD2
|
B:HIS63
|
4.1
|
27.8
|
1.0
|
|
NE2
|
B:HIS71
|
4.1
|
26.4
|
1.0
|
|
CD2
|
B:HIS71
|
4.3
|
26.0
|
1.0
|
|
CA
|
B:HIS80
|
4.7
|
27.9
|
1.0
|
|
N
|
B:HIS80
|
4.7
|
28.2
|
1.0
|
|
CA
|
B:ASP83
|
4.7
|
27.1
|
1.0
|
|
C
|
B:LYS136
|
4.7
|
29.8
|
1.0
|
|
N
|
B:GLY72
|
4.8
|
27.2
|
1.0
|
|
O
|
B:HOH396
|
4.8
|
31.5
|
1.0
|
|
N
|
B:HIS71
|
4.9
|
28.6
|
1.0
|
|
CA
|
B:HIS63
|
4.9
|
27.1
|
1.0
|
|
C
|
B:HIS71
|
4.9
|
31.5
|
1.0
|
|
N
|
B:ASP83
|
5.0
|
26.1
|
1.0
|
|
Zinc binding site 4 out
of 12 in 6spj
Go back to
Zinc Binding Sites List in 6spj
Zinc binding site 4 out
of 12 in the A4V Mutant of Human SOD1 with Ebselen Derivative 1
 Mono view
 Stereo pair view
|
|
A full contact list of Zinc with other atoms in the Zn binding
site number 4 of A4V Mutant of Human SOD1 with Ebselen Derivative 1 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Zn203
b:22.4
occ:0.10
|
NE2
|
B:HIS120
|
1.8
|
22.1
|
1.0
|
|
NE2
|
B:HIS48
|
2.2
|
24.1
|
1.0
|
|
ND1
|
B:HIS46
|
2.4
|
24.6
|
1.0
|
|
CE1
|
B:HIS120
|
2.6
|
21.9
|
1.0
|
|
NE2
|
B:HIS63
|
2.6
|
29.0
|
1.0
|
|
CE1
|
B:HIS48
|
2.8
|
26.0
|
1.0
|
|
O3
|
B:SO4210
|
2.8
|
38.9
|
0.5
|
|
CD2
|
B:HIS120
|
2.8
|
22.5
|
1.0
|
|
O
|
B:HOH338
|
2.9
|
26.5
|
1.0
|
|
CD2
|
B:HIS63
|
3.0
|
27.8
|
1.0
|
|
CG
|
B:HIS46
|
3.3
|
24.1
|
1.0
|
|
CE1
|
B:HIS46
|
3.4
|
26.6
|
1.0
|
|
CD2
|
B:HIS48
|
3.4
|
22.8
|
1.0
|
|
CB
|
B:HIS46
|
3.5
|
24.3
|
1.0
|
|
ND1
|
B:HIS120
|
3.7
|
23.3
|
1.0
|
|
CG
|
B:HIS120
|
3.8
|
23.7
|
1.0
|
|
CE1
|
B:HIS63
|
3.9
|
26.1
|
1.0
|
|
ND1
|
B:HIS48
|
4.0
|
24.5
|
1.0
|
|
S
|
B:SO4210
|
4.1
|
39.5
|
0.5
|
|
CG
|
B:HIS48
|
4.3
|
23.9
|
1.0
|
|
CG
|
B:HIS63
|
4.3
|
26.7
|
1.0
|
|
CD2
|
B:HIS46
|
4.4
|
24.1
|
1.0
|
|
NE2
|
B:HIS46
|
4.4
|
24.8
|
1.0
|
|
O2
|
B:SO4210
|
4.5
|
38.6
|
0.5
|
|
CB
|
B:VAL118
|
4.6
|
21.4
|
1.0
|
|
ND1
|
B:HIS63
|
4.7
|
25.3
|
1.0
|
|
CG1
|
B:VAL118
|
4.7
|
21.2
|
1.0
|
|
O1
|
B:SO4210
|
4.7
|
48.1
|
0.5
|
|
CA
|
B:HIS46
|
4.8
|
22.9
|
1.0
|
|
O
|
B:HOH333
|
4.8
|
18.0
|
0.5
|
|
N
|
B:HIS46
|
5.0
|
22.7
|
1.0
|
|
Zinc binding site 5 out
of 12 in 6spj
Go back to
Zinc Binding Sites List in 6spj
Zinc binding site 5 out
of 12 in the A4V Mutant of Human SOD1 with Ebselen Derivative 1
 Mono view
 Stereo pair view
|
|
A full contact list of Zinc with other atoms in the Zn binding
site number 5 of A4V Mutant of Human SOD1 with Ebselen Derivative 1 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Zn201
b:22.5
occ:1.00
|
OD1
|
E:ASP83
|
1.9
|
19.4
|
1.0
|
|
ND1
|
E:HIS80
|
2.0
|
23.8
|
1.0
|
|
ND1
|
E:HIS63
|
2.1
|
24.0
|
1.0
|
|
ND1
|
E:HIS71
|
2.1
|
22.7
|
1.0
|
|
CG
|
E:ASP83
|
2.7
|
22.7
|
1.0
|
|
OD2
|
E:ASP83
|
2.8
|
24.5
|
1.0
|
|
CE1
|
E:HIS80
|
2.8
|
25.8
|
1.0
|
|
CE1
|
E:HIS71
|
3.0
|
23.6
|
1.0
|
|
CG
|
E:HIS63
|
3.0
|
25.2
|
1.0
|
|
CG
|
E:HIS80
|
3.0
|
24.7
|
1.0
|
|
CE1
|
E:HIS63
|
3.1
|
24.8
|
1.0
|
|
CG
|
E:HIS71
|
3.2
|
24.1
|
1.0
|
|
CB
|
E:HIS63
|
3.3
|
22.1
|
1.0
|
|
CB
|
E:HIS80
|
3.5
|
24.4
|
1.0
|
|
CB
|
E:HIS71
|
3.5
|
24.6
|
1.0
|
|
O
|
E:LYS136
|
3.8
|
25.6
|
1.0
|
|
CA
|
E:HIS71
|
3.9
|
23.8
|
1.0
|
|
NE2
|
E:HIS80
|
4.0
|
25.6
|
1.0
|
|
CD2
|
E:HIS80
|
4.1
|
25.7
|
1.0
|
|
CB
|
E:ASP83
|
4.1
|
22.4
|
1.0
|
|
NE2
|
E:HIS71
|
4.2
|
23.8
|
1.0
|
|
CD2
|
E:HIS63
|
4.2
|
26.1
|
1.0
|
|
NE2
|
E:HIS63
|
4.2
|
24.9
|
1.0
|
|
CD2
|
E:HIS71
|
4.2
|
24.4
|
1.0
|
|
N
|
E:HIS80
|
4.6
|
25.2
|
1.0
|
|
CA
|
E:ASP83
|
4.7
|
21.6
|
1.0
|
|
CA
|
E:HIS80
|
4.7
|
24.6
|
1.0
|
|
O
|
E:HOH372
|
4.7
|
25.0
|
1.0
|
|
C
|
E:LYS136
|
4.8
|
25.8
|
1.0
|
|
CA
|
E:HIS63
|
4.8
|
22.1
|
1.0
|
|
N
|
E:HIS71
|
4.9
|
25.0
|
1.0
|
|
N
|
E:GLY72
|
4.9
|
23.5
|
1.0
|
|
C
|
E:HIS71
|
4.9
|
25.6
|
1.0
|
|
N
|
E:ASP83
|
5.0
|
21.8
|
1.0
|
|
Zinc binding site 6 out
of 12 in 6spj
Go back to
Zinc Binding Sites List in 6spj
Zinc binding site 6 out
of 12 in the A4V Mutant of Human SOD1 with Ebselen Derivative 1
 Mono view
 Stereo pair view
|
|
A full contact list of Zinc with other atoms in the Zn binding
site number 6 of A4V Mutant of Human SOD1 with Ebselen Derivative 1 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Zn203
b:21.8
occ:0.10
|
NE2
|
E:HIS120
|
1.8
|
21.4
|
1.0
|
|
NE2
|
E:HIS48
|
2.1
|
22.3
|
1.0
|
|
CE1
|
E:HIS120
|
2.5
|
20.2
|
1.0
|
|
NE2
|
E:HIS63
|
2.6
|
24.9
|
1.0
|
|
CE1
|
E:HIS48
|
2.7
|
23.5
|
1.0
|
|
ND1
|
E:HIS46
|
2.7
|
22.0
|
1.0
|
|
O
|
E:HOH344
|
2.8
|
27.5
|
1.0
|
|
CD2
|
E:HIS120
|
2.9
|
21.0
|
1.0
|
|
CD2
|
E:HIS63
|
3.1
|
26.1
|
1.0
|
|
CD2
|
E:HIS48
|
3.4
|
22.4
|
1.0
|
|
CL
|
E:CL213
|
3.5
|
40.1
|
0.8
|
|
ND1
|
E:HIS120
|
3.5
|
21.1
|
1.0
|
|
CE1
|
E:HIS46
|
3.6
|
21.8
|
1.0
|
|
CG
|
E:HIS46
|
3.6
|
20.6
|
1.0
|
|
CG
|
E:HIS120
|
3.8
|
21.8
|
1.0
|
|
CB
|
E:HIS46
|
3.8
|
20.3
|
1.0
|
|
CE1
|
E:HIS63
|
3.8
|
24.8
|
1.0
|
|
ND1
|
E:HIS48
|
3.9
|
21.9
|
1.0
|
|
CG
|
E:HIS48
|
4.3
|
21.2
|
1.0
|
|
CG
|
E:HIS63
|
4.4
|
25.2
|
1.0
|
|
CB
|
E:VAL118
|
4.6
|
21.0
|
1.0
|
|
NE2
|
E:HIS46
|
4.7
|
22.3
|
1.0
|
|
CD2
|
E:HIS46
|
4.7
|
22.7
|
1.0
|
|
CG1
|
E:VAL118
|
4.7
|
20.7
|
1.0
|
|
ND1
|
E:HIS63
|
4.7
|
24.0
|
1.0
|
|
O
|
E:HOH431
|
4.8
|
25.5
|
0.7
|
|
O
|
E:HOH358
|
4.8
|
34.5
|
0.6
|
|
Zinc binding site 7 out
of 12 in 6spj
Go back to
Zinc Binding Sites List in 6spj
Zinc binding site 7 out
of 12 in the A4V Mutant of Human SOD1 with Ebselen Derivative 1
 Mono view
 Stereo pair view
|
|
A full contact list of Zinc with other atoms in the Zn binding
site number 7 of A4V Mutant of Human SOD1 with Ebselen Derivative 1 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Zn201
b:32.7
occ:1.00
|
OD1
|
F:ASP83
|
1.9
|
29.4
|
1.0
|
|
ND1
|
F:HIS63
|
2.0
|
32.6
|
1.0
|
|
ND1
|
F:HIS80
|
2.1
|
33.2
|
1.0
|
|
ND1
|
F:HIS71
|
2.2
|
38.2
|
1.0
|
|
CG
|
F:ASP83
|
2.7
|
33.6
|
1.0
|
|
OD2
|
F:ASP83
|
2.9
|
34.7
|
1.0
|
|
CG
|
F:HIS63
|
3.0
|
32.2
|
1.0
|
|
CE1
|
F:HIS80
|
3.0
|
35.0
|
1.0
|
|
CE1
|
F:HIS63
|
3.1
|
35.5
|
1.0
|
|
CE1
|
F:HIS71
|
3.1
|
38.5
|
1.0
|
|
CG
|
F:HIS80
|
3.2
|
35.5
|
1.0
|
|
CG
|
F:HIS71
|
3.2
|
38.3
|
1.0
|
|
CB
|
F:HIS63
|
3.3
|
33.7
|
1.0
|
|
CB
|
F:HIS71
|
3.5
|
37.3
|
1.0
|
|
CB
|
F:HIS80
|
3.6
|
33.5
|
1.0
|
|
O
|
F:LYS136
|
3.7
|
43.8
|
1.0
|
|
CA
|
F:HIS71
|
3.8
|
36.8
|
1.0
|
|
CB
|
F:ASP83
|
4.1
|
33.1
|
1.0
|
|
CD2
|
F:HIS63
|
4.1
|
36.2
|
1.0
|
|
NE2
|
F:HIS80
|
4.1
|
32.2
|
1.0
|
|
NE2
|
F:HIS63
|
4.1
|
34.9
|
1.0
|
|
CD2
|
F:HIS80
|
4.2
|
34.0
|
1.0
|
|
NE2
|
F:HIS71
|
4.3
|
37.2
|
1.0
|
|
CD2
|
F:HIS71
|
4.3
|
35.7
|
1.0
|
|
O
|
F:HOH365
|
4.5
|
32.0
|
1.0
|
|
CA
|
F:ASP83
|
4.7
|
31.2
|
1.0
|
|
N
|
F:HIS80
|
4.7
|
35.0
|
1.0
|
|
N
|
F:GLY72
|
4.7
|
35.7
|
1.0
|
|
C
|
F:LYS136
|
4.8
|
39.1
|
1.0
|
|
CA
|
F:HIS80
|
4.8
|
31.8
|
1.0
|
|
C
|
F:HIS71
|
4.8
|
40.1
|
1.0
|
|
CA
|
F:HIS63
|
4.8
|
33.2
|
1.0
|
|
N
|
F:HIS71
|
4.8
|
37.0
|
1.0
|
|
N
|
F:ASP83
|
5.0
|
31.6
|
1.0
|
|
CD2
|
F:HIS46
|
5.0
|
26.9
|
1.0
|
|
Zinc binding site 8 out
of 12 in 6spj
Go back to
Zinc Binding Sites List in 6spj
Zinc binding site 8 out
of 12 in the A4V Mutant of Human SOD1 with Ebselen Derivative 1
 Mono view
 Stereo pair view
|
|
A full contact list of Zinc with other atoms in the Zn binding
site number 8 of A4V Mutant of Human SOD1 with Ebselen Derivative 1 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Zn203
b:27.2
occ:0.10
|
NE2
|
F:HIS120
|
1.9
|
29.4
|
1.0
|
|
NE2
|
F:HIS48
|
2.2
|
29.7
|
1.0
|
|
ND1
|
F:HIS46
|
2.4
|
28.8
|
1.0
|
|
NE2
|
F:HIS63
|
2.5
|
34.9
|
1.0
|
|
CD2
|
F:HIS120
|
2.7
|
29.9
|
1.0
|
|
O
|
F:HOH301
|
2.8
|
39.4
|
1.0
|
|
CE1
|
F:HIS48
|
2.8
|
32.3
|
1.0
|
|
CD2
|
F:HIS63
|
2.9
|
36.2
|
1.0
|
|
CE1
|
F:HIS120
|
2.9
|
29.6
|
1.0
|
|
CG
|
F:HIS46
|
3.2
|
27.1
|
1.0
|
|
O2
|
F:GOL207
|
3.2
|
51.9
|
0.8
|
|
CE1
|
F:HIS46
|
3.3
|
28.4
|
1.0
|
|
CB
|
F:HIS46
|
3.4
|
26.0
|
1.0
|
|
CD2
|
F:HIS48
|
3.5
|
31.4
|
1.0
|
|
CE1
|
F:HIS63
|
3.7
|
35.5
|
1.0
|
|
C1
|
F:GOL207
|
3.8
|
33.5
|
0.8
|
|
CG
|
F:HIS120
|
3.9
|
29.7
|
1.0
|
|
C2
|
F:GOL207
|
3.9
|
40.1
|
0.8
|
|
ND1
|
F:HIS120
|
3.9
|
31.4
|
1.0
|
|
ND1
|
F:HIS48
|
4.0
|
30.2
|
1.0
|
|
C3
|
F:GOL207
|
4.1
|
40.9
|
0.8
|
|
CG
|
F:HIS63
|
4.2
|
32.2
|
1.0
|
|
CD2
|
F:HIS46
|
4.3
|
26.9
|
1.0
|
|
CG
|
F:HIS48
|
4.3
|
30.8
|
1.0
|
|
NE2
|
F:HIS46
|
4.4
|
27.3
|
1.0
|
|
ND1
|
F:HIS63
|
4.5
|
32.6
|
1.0
|
|
CB
|
F:VAL118
|
4.6
|
24.8
|
1.0
|
|
CG1
|
F:VAL118
|
4.7
|
25.2
|
1.0
|
|
CA
|
F:HIS46
|
4.7
|
24.7
|
1.0
|
|
N
|
F:HIS46
|
5.0
|
24.3
|
1.0
|
|
Zinc binding site 9 out
of 12 in 6spj
Go back to
Zinc Binding Sites List in 6spj
Zinc binding site 9 out
of 12 in the A4V Mutant of Human SOD1 with Ebselen Derivative 1
 Mono view
 Stereo pair view
|
|
A full contact list of Zinc with other atoms in the Zn binding
site number 9 of A4V Mutant of Human SOD1 with Ebselen Derivative 1 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
I:Zn201
b:22.9
occ:1.00
|
OD1
|
I:ASP83
|
1.9
|
21.1
|
1.0
|
|
ND1
|
I:HIS80
|
2.0
|
24.5
|
1.0
|
|
ND1
|
I:HIS63
|
2.0
|
23.6
|
1.0
|
|
ND1
|
I:HIS71
|
2.1
|
23.2
|
1.0
|
|
CG
|
I:ASP83
|
2.7
|
22.9
|
1.0
|
|
CE1
|
I:HIS80
|
2.9
|
27.4
|
1.0
|
|
OD2
|
I:ASP83
|
2.9
|
23.0
|
1.0
|
|
CE1
|
I:HIS71
|
2.9
|
23.9
|
1.0
|
|
CG
|
I:HIS63
|
3.0
|
24.4
|
1.0
|
|
CG
|
I:HIS80
|
3.0
|
26.0
|
1.0
|
|
CE1
|
I:HIS63
|
3.1
|
24.2
|
1.0
|
|
CG
|
I:HIS71
|
3.2
|
23.3
|
1.0
|
|
CB
|
I:HIS63
|
3.3
|
24.3
|
1.0
|
|
CB
|
I:HIS80
|
3.5
|
25.1
|
1.0
|
|
CB
|
I:HIS71
|
3.6
|
24.4
|
1.0
|
|
O
|
I:LYS136
|
3.7
|
25.0
|
1.0
|
|
CA
|
I:HIS71
|
3.9
|
24.4
|
1.0
|
|
NE2
|
I:HIS80
|
4.0
|
25.0
|
1.0
|
|
CB
|
I:ASP83
|
4.1
|
21.4
|
1.0
|
|
CD2
|
I:HIS80
|
4.1
|
25.7
|
1.0
|
|
NE2
|
I:HIS71
|
4.1
|
23.2
|
1.0
|
|
CD2
|
I:HIS63
|
4.1
|
24.7
|
1.0
|
|
NE2
|
I:HIS63
|
4.2
|
26.0
|
1.0
|
|
CD2
|
I:HIS71
|
4.3
|
22.7
|
1.0
|
|
O
|
I:HOH367
|
4.6
|
27.2
|
1.0
|
|
CA
|
I:ASP83
|
4.6
|
23.0
|
1.0
|
|
N
|
I:HIS80
|
4.7
|
27.3
|
1.0
|
|
CA
|
I:HIS80
|
4.7
|
25.4
|
1.0
|
|
C
|
I:LYS136
|
4.8
|
27.5
|
1.0
|
|
CA
|
I:HIS63
|
4.8
|
23.3
|
1.0
|
|
N
|
I:GLY72
|
4.8
|
24.2
|
1.0
|
|
N
|
I:HIS71
|
4.9
|
26.0
|
1.0
|
|
N
|
I:ASP83
|
4.9
|
23.2
|
1.0
|
|
C
|
I:HIS71
|
4.9
|
24.4
|
1.0
|
|
Zinc binding site 10 out
of 12 in 6spj
Go back to
Zinc Binding Sites List in 6spj
Zinc binding site 10 out
of 12 in the A4V Mutant of Human SOD1 with Ebselen Derivative 1
 Mono view
 Stereo pair view
|
|
A full contact list of Zinc with other atoms in the Zn binding
site number 10 of A4V Mutant of Human SOD1 with Ebselen Derivative 1 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
I:Zn203
b:29.2
occ:0.10
|
NE2
|
I:HIS120
|
1.8
|
22.9
|
1.0
|
|
NE2
|
I:HIS48
|
2.1
|
22.0
|
1.0
|
|
NE2
|
I:HIS63
|
2.6
|
26.0
|
1.0
|
|
CE1
|
I:HIS120
|
2.6
|
22.8
|
1.0
|
|
ND1
|
I:HIS46
|
2.6
|
24.9
|
1.0
|
|
CE1
|
I:HIS48
|
2.7
|
20.3
|
1.0
|
|
O
|
I:HOH358
|
2.8
|
29.8
|
1.0
|
|
CD2
|
I:HIS120
|
2.9
|
23.6
|
1.0
|
|
CD2
|
I:HIS63
|
3.1
|
24.7
|
1.0
|
|
CD2
|
I:HIS48
|
3.3
|
21.7
|
1.0
|
|
CG
|
I:HIS46
|
3.4
|
23.8
|
1.0
|
|
CE1
|
I:HIS46
|
3.5
|
26.1
|
1.0
|
|
CL
|
I:CL211
|
3.6
|
43.5
|
0.8
|
|
CB
|
I:HIS46
|
3.6
|
22.2
|
1.0
|
|
ND1
|
I:HIS120
|
3.6
|
24.9
|
1.0
|
|
CE1
|
I:HIS63
|
3.8
|
24.2
|
1.0
|
|
CG
|
I:HIS120
|
3.8
|
25.1
|
1.0
|
|
ND1
|
I:HIS48
|
3.9
|
20.8
|
1.0
|
|
CG
|
I:HIS48
|
4.2
|
20.3
|
1.0
|
|
CG
|
I:HIS63
|
4.4
|
24.4
|
1.0
|
|
CD2
|
I:HIS46
|
4.5
|
24.9
|
1.0
|
|
NE2
|
I:HIS46
|
4.5
|
24.7
|
1.0
|
|
ND1
|
I:HIS63
|
4.7
|
23.6
|
1.0
|
|
CG1
|
I:VAL118
|
4.7
|
23.9
|
1.0
|
|
CB
|
I:VAL118
|
4.7
|
22.9
|
1.0
|
|
O
|
I:HOH346
|
4.7
|
34.9
|
1.0
|
|
O
|
I:HOH420
|
4.8
|
23.3
|
0.6
|
|
CA
|
I:HIS46
|
4.9
|
20.3
|
1.0
|
|
Reference:
V.Chantadul,
G.S.A.Wright,
K.Amporndanai,
M.Shahid,
S.V.Antonyuk,
G.Washbourn,
M.Rogers,
N.Roberts,
M.Pye,
P.M.O'neill,
S.S.Hasnain.
Ebselen As Template For Stabilization of A4V Mutant Dimer For Motor Neuron Disease Therapy. Commun Biol V. 3 97 2020.
ISSN: ESSN 2399-3642
PubMed: 32139772
DOI: 10.1038/S42003-020-0826-3
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