Magnesium in PDB 7d53: Spua Mutant - H221N with Glu
Protein crystallography data
The structure of Spua Mutant - H221N with Glu, PDB code: 7d53
was solved by
Y.Chen,
Q.Zhang,
M.Bartlam,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
30.61 /
1.60
|
|
Space group
|
P 21 21 21
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
47.349,
120.378,
158.786,
90,
90,
90
|
|
R / Rfree (%)
|
16.3 /
20.2
|
Magnesium Binding Sites:
The binding sites of Magnesium atom in the Spua Mutant - H221N with Glu
(pdb code 7d53). This binding sites where shown within
5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the
Spua Mutant - H221N with Glu, PDB code: 7d53:
Jump to Magnesium binding site number:
1;
2;
3;
4;
Magnesium binding site 1 out
of 4 in 7d53
Go back to
Magnesium Binding Sites List in 7d53
Magnesium binding site 1 out
of 4 in the Spua Mutant - H221N with Glu
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 1 of Spua Mutant - H221N with Glu within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mg401
b:8.4
occ:1.00
|
OE2
|
A:GLU204
|
2.1
|
15.0
|
1.0
|
|
O
|
A:HOH541
|
2.1
|
15.2
|
1.0
|
|
OG
|
A:SER179
|
2.2
|
15.1
|
1.0
|
|
ND1
|
A:HIS140
|
2.2
|
15.4
|
1.0
|
|
NE2
|
A:HIS156
|
2.3
|
16.5
|
1.0
|
|
NE2
|
A:HIS181
|
2.3
|
17.2
|
1.0
|
|
CD
|
A:GLU204
|
3.1
|
17.7
|
1.0
|
|
HB3
|
A:HIS140
|
3.1
|
21.1
|
1.0
|
|
CE1
|
A:HIS140
|
3.1
|
16.9
|
1.0
|
|
CE1
|
A:HIS156
|
3.1
|
13.3
|
1.0
|
|
CD2
|
A:HIS181
|
3.2
|
12.2
|
1.0
|
|
HB2
|
A:SER179
|
3.2
|
20.7
|
1.0
|
|
HE1
|
A:HIS140
|
3.2
|
20.2
|
1.0
|
|
HE1
|
A:HIS156
|
3.2
|
16.0
|
1.0
|
|
CB
|
A:SER179
|
3.2
|
17.2
|
1.0
|
|
CE1
|
A:HIS181
|
3.3
|
17.0
|
1.0
|
|
CG
|
A:HIS140
|
3.3
|
15.2
|
1.0
|
|
HD2
|
A:HIS181
|
3.3
|
14.7
|
1.0
|
|
CD2
|
A:HIS156
|
3.3
|
16.1
|
1.0
|
|
OE1
|
A:GLU204
|
3.4
|
15.4
|
1.0
|
|
HE1
|
A:HIS181
|
3.4
|
20.4
|
1.0
|
|
HD2
|
A:HIS156
|
3.5
|
19.3
|
1.0
|
|
HA
|
A:SER179
|
3.6
|
19.4
|
1.0
|
|
CB
|
A:HIS140
|
3.7
|
17.5
|
1.0
|
|
HB3
|
A:SER179
|
4.0
|
20.7
|
1.0
|
|
CA
|
A:SER179
|
4.0
|
16.1
|
1.0
|
|
HG3
|
A:GLN219
|
4.2
|
20.7
|
1.0
|
|
HA
|
A:HIS140
|
4.2
|
21.2
|
1.0
|
|
HD23
|
A:LEU202
|
4.2
|
18.8
|
1.0
|
|
NE2
|
A:HIS140
|
4.3
|
16.4
|
1.0
|
|
ND1
|
A:HIS156
|
4.3
|
15.0
|
1.0
|
|
ND1
|
A:HIS181
|
4.4
|
15.8
|
1.0
|
|
CD2
|
A:HIS140
|
4.4
|
14.1
|
1.0
|
|
CG
|
A:HIS181
|
4.4
|
14.2
|
1.0
|
|
HG2
|
A:GLN219
|
4.4
|
20.7
|
1.0
|
|
CG
|
A:GLU204
|
4.4
|
14.9
|
1.0
|
|
CG
|
A:HIS156
|
4.4
|
14.2
|
1.0
|
|
HB2
|
A:HIS140
|
4.4
|
21.1
|
1.0
|
|
O
|
A:HIS140
|
4.5
|
17.3
|
1.0
|
|
O
|
A:ASN178
|
4.5
|
15.8
|
1.0
|
|
CA
|
A:HIS140
|
4.5
|
17.6
|
1.0
|
|
HG3
|
A:GLU204
|
4.6
|
17.8
|
1.0
|
|
HG2
|
A:GLU204
|
4.6
|
17.8
|
1.0
|
|
HB2
|
A:ALA198
|
4.7
|
19.1
|
1.0
|
|
HG23
|
A:VAL177
|
4.7
|
19.1
|
1.0
|
|
CG
|
A:GLN219
|
4.8
|
17.2
|
1.0
|
|
CD2
|
A:LEU202
|
4.9
|
15.6
|
1.0
|
|
C
|
A:SER179
|
5.0
|
17.8
|
1.0
|
|
Magnesium binding site 2 out
of 4 in 7d53
Go back to
Magnesium Binding Sites List in 7d53
Magnesium binding site 2 out
of 4 in the Spua Mutant - H221N with Glu
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 2 of Spua Mutant - H221N with Glu within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Mg401
b:9.9
occ:1.00
|
OE2
|
B:GLU204
|
2.1
|
17.2
|
1.0
|
|
O
|
B:HOH511
|
2.2
|
16.6
|
1.0
|
|
OG
|
B:SER179
|
2.2
|
16.6
|
1.0
|
|
ND1
|
B:HIS140
|
2.2
|
15.8
|
1.0
|
|
NE2
|
B:HIS181
|
2.2
|
17.4
|
1.0
|
|
NE2
|
B:HIS156
|
2.3
|
17.8
|
1.0
|
|
CD
|
B:GLU204
|
3.0
|
15.3
|
1.0
|
|
CE1
|
B:HIS140
|
3.1
|
16.5
|
1.0
|
|
HB3
|
B:HIS140
|
3.1
|
19.5
|
1.0
|
|
HB2
|
B:SER179
|
3.1
|
19.1
|
1.0
|
|
HE1
|
B:HIS140
|
3.1
|
19.8
|
1.0
|
|
CE1
|
B:HIS181
|
3.2
|
17.4
|
1.0
|
|
CD2
|
B:HIS181
|
3.2
|
15.4
|
1.0
|
|
CB
|
B:SER179
|
3.2
|
15.9
|
1.0
|
|
CE1
|
B:HIS156
|
3.2
|
17.9
|
1.0
|
|
CD2
|
B:HIS156
|
3.3
|
15.3
|
1.0
|
|
CG
|
B:HIS140
|
3.3
|
14.8
|
1.0
|
|
HD2
|
B:HIS181
|
3.3
|
18.5
|
1.0
|
|
HE1
|
B:HIS181
|
3.4
|
20.9
|
1.0
|
|
OE1
|
B:GLU204
|
3.4
|
16.6
|
1.0
|
|
HE1
|
B:HIS156
|
3.4
|
21.5
|
1.0
|
|
HD2
|
B:HIS156
|
3.4
|
18.4
|
1.0
|
|
CB
|
B:HIS140
|
3.7
|
16.2
|
1.0
|
|
HA
|
B:SER179
|
3.7
|
20.3
|
1.0
|
|
HB3
|
B:SER179
|
3.9
|
19.1
|
1.0
|
|
CA
|
B:SER179
|
4.1
|
16.9
|
1.0
|
|
HG3
|
B:GLN219
|
4.1
|
21.2
|
1.0
|
|
NE2
|
B:HIS140
|
4.2
|
17.1
|
1.0
|
|
HA
|
B:HIS140
|
4.3
|
21.2
|
1.0
|
|
ND1
|
B:HIS181
|
4.3
|
18.7
|
1.0
|
|
HD23
|
B:LEU202
|
4.4
|
21.3
|
1.0
|
|
CG
|
B:HIS181
|
4.4
|
15.2
|
1.0
|
|
CD2
|
B:HIS140
|
4.4
|
18.0
|
1.0
|
|
ND1
|
B:HIS156
|
4.4
|
17.2
|
1.0
|
|
HG2
|
B:GLN219
|
4.4
|
21.2
|
1.0
|
|
CG
|
B:GLU204
|
4.4
|
15.2
|
1.0
|
|
CG
|
B:HIS156
|
4.4
|
16.9
|
1.0
|
|
HB2
|
B:HIS140
|
4.4
|
19.5
|
1.0
|
|
O
|
B:HIS140
|
4.5
|
18.0
|
1.0
|
|
O
|
B:ASN178
|
4.5
|
16.6
|
1.0
|
|
CA
|
B:HIS140
|
4.5
|
17.7
|
1.0
|
|
HG2
|
B:GLU204
|
4.6
|
18.2
|
1.0
|
|
HG3
|
B:GLU204
|
4.6
|
18.2
|
1.0
|
|
CG
|
B:GLN219
|
4.7
|
17.7
|
1.0
|
|
HB2
|
B:ALA198
|
4.8
|
22.0
|
1.0
|
|
HG23
|
B:VAL177
|
4.9
|
20.1
|
1.0
|
|
HE2
|
B:HIS140
|
5.0
|
20.6
|
1.0
|
|
Magnesium binding site 3 out
of 4 in 7d53
Go back to
Magnesium Binding Sites List in 7d53
Magnesium binding site 3 out
of 4 in the Spua Mutant - H221N with Glu
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 3 of Spua Mutant - H221N with Glu within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Mg401
b:14.1
occ:1.00
|
OE2
|
C:GLU204
|
2.1
|
20.6
|
1.0
|
|
O
|
C:HOH518
|
2.1
|
21.6
|
1.0
|
|
ND1
|
C:HIS140
|
2.2
|
25.8
|
1.0
|
|
OG
|
C:SER179
|
2.2
|
20.1
|
1.0
|
|
NE2
|
C:HIS156
|
2.2
|
21.3
|
1.0
|
|
NE2
|
C:HIS181
|
2.3
|
23.2
|
1.0
|
|
CE1
|
C:HIS140
|
3.0
|
24.4
|
1.0
|
|
HB2
|
C:SER179
|
3.0
|
27.2
|
1.0
|
|
CD
|
C:GLU204
|
3.1
|
20.6
|
1.0
|
|
HE1
|
C:HIS140
|
3.1
|
29.3
|
1.0
|
|
CE1
|
C:HIS156
|
3.1
|
20.6
|
1.0
|
|
HB3
|
C:HIS140
|
3.2
|
29.8
|
1.0
|
|
CB
|
C:SER179
|
3.2
|
22.7
|
1.0
|
|
HE1
|
C:HIS156
|
3.2
|
24.7
|
1.0
|
|
CE1
|
C:HIS181
|
3.2
|
22.0
|
1.0
|
|
CD2
|
C:HIS181
|
3.3
|
19.5
|
1.0
|
|
CG
|
C:HIS140
|
3.3
|
23.0
|
1.0
|
|
CD2
|
C:HIS156
|
3.3
|
23.2
|
1.0
|
|
HE1
|
C:HIS181
|
3.4
|
26.4
|
1.0
|
|
OE1
|
C:GLU204
|
3.4
|
21.9
|
1.0
|
|
HD2
|
C:HIS181
|
3.4
|
23.4
|
1.0
|
|
HD2
|
C:HIS156
|
3.5
|
27.8
|
1.0
|
|
HA
|
C:SER179
|
3.7
|
22.1
|
1.0
|
|
CB
|
C:HIS140
|
3.7
|
24.8
|
1.0
|
|
HB3
|
C:SER179
|
3.9
|
27.2
|
1.0
|
|
CA
|
C:SER179
|
4.0
|
18.4
|
1.0
|
|
HG3
|
C:GLN219
|
4.1
|
24.5
|
1.0
|
|
HA
|
C:HIS140
|
4.2
|
27.7
|
1.0
|
|
NE2
|
C:HIS140
|
4.2
|
26.2
|
1.0
|
|
ND1
|
C:HIS156
|
4.3
|
24.1
|
1.0
|
|
ND1
|
C:HIS181
|
4.4
|
20.2
|
1.0
|
|
CD2
|
C:HIS140
|
4.4
|
27.4
|
1.0
|
|
HG2
|
C:GLN219
|
4.4
|
24.5
|
1.0
|
|
CG
|
C:HIS181
|
4.4
|
19.1
|
1.0
|
|
CG
|
C:HIS156
|
4.4
|
23.6
|
1.0
|
|
HD23
|
C:LEU202
|
4.4
|
29.8
|
1.0
|
|
CG
|
C:GLU204
|
4.4
|
24.8
|
1.0
|
|
HB2
|
C:HIS140
|
4.5
|
29.8
|
1.0
|
|
O
|
C:ASN178
|
4.5
|
20.8
|
1.0
|
|
CA
|
C:HIS140
|
4.5
|
23.1
|
1.0
|
|
O
|
C:HIS140
|
4.6
|
23.2
|
1.0
|
|
HG2
|
C:GLU204
|
4.6
|
29.8
|
1.0
|
|
HG3
|
C:GLU204
|
4.7
|
29.8
|
1.0
|
|
HG23
|
C:VAL177
|
4.7
|
26.3
|
1.0
|
|
CG
|
C:GLN219
|
4.7
|
20.4
|
1.0
|
|
HB2
|
C:ALA198
|
4.8
|
32.5
|
1.0
|
|
HE2
|
C:HIS140
|
4.9
|
31.5
|
1.0
|
|
C
|
C:SER179
|
5.0
|
25.7
|
1.0
|
|
HD22
|
C:LEU202
|
5.0
|
29.8
|
1.0
|
|
Magnesium binding site 4 out
of 4 in 7d53
Go back to
Magnesium Binding Sites List in 7d53
Magnesium binding site 4 out
of 4 in the Spua Mutant - H221N with Glu
 Mono view
 Stereo pair view
|
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 4 of Spua Mutant - H221N with Glu within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Mg401
b:19.3
occ:1.00
|
OG
|
D:SER179
|
2.1
|
26.4
|
1.0
|
|
OE2
|
D:GLU204
|
2.1
|
29.1
|
1.0
|
|
O
|
D:HOH528
|
2.1
|
25.6
|
1.0
|
|
ND1
|
D:HIS140
|
2.2
|
25.9
|
1.0
|
|
NE2
|
D:HIS181
|
2.2
|
27.0
|
1.0
|
|
NE2
|
D:HIS156
|
2.3
|
24.7
|
1.0
|
|
HB2
|
D:SER179
|
3.0
|
29.6
|
1.0
|
|
HB3
|
D:HIS140
|
3.1
|
35.0
|
1.0
|
|
CD
|
D:GLU204
|
3.1
|
27.6
|
1.0
|
|
CE1
|
D:HIS140
|
3.1
|
31.1
|
1.0
|
|
CB
|
D:SER179
|
3.1
|
24.6
|
1.0
|
|
HE1
|
D:HIS140
|
3.2
|
37.3
|
1.0
|
|
CE1
|
D:HIS181
|
3.2
|
26.9
|
1.0
|
|
CD2
|
D:HIS181
|
3.2
|
24.5
|
1.0
|
|
CE1
|
D:HIS156
|
3.2
|
28.8
|
1.0
|
|
CG
|
D:HIS140
|
3.3
|
28.6
|
1.0
|
|
HE1
|
D:HIS181
|
3.3
|
32.2
|
1.0
|
|
CD2
|
D:HIS156
|
3.4
|
27.6
|
1.0
|
|
HE1
|
D:HIS156
|
3.4
|
34.5
|
1.0
|
|
OE1
|
D:GLU204
|
3.4
|
25.0
|
1.0
|
|
HD2
|
D:HIS181
|
3.4
|
29.4
|
1.0
|
|
HD2
|
D:HIS156
|
3.5
|
33.1
|
1.0
|
|
CB
|
D:HIS140
|
3.6
|
29.1
|
1.0
|
|
HA
|
D:SER179
|
3.7
|
26.8
|
1.0
|
|
HB3
|
D:SER179
|
3.8
|
29.6
|
1.0
|
|
CA
|
D:SER179
|
4.0
|
22.3
|
1.0
|
|
HG3
|
D:GLN219
|
4.1
|
31.3
|
1.0
|
|
HD23
|
D:LEU202
|
4.2
|
32.9
|
1.0
|
|
HA
|
D:HIS140
|
4.2
|
37.7
|
1.0
|
|
NE2
|
D:HIS140
|
4.2
|
27.9
|
1.0
|
|
ND1
|
D:HIS181
|
4.3
|
26.6
|
1.0
|
|
HG2
|
D:GLN219
|
4.3
|
31.3
|
1.0
|
|
CD2
|
D:HIS140
|
4.3
|
31.4
|
1.0
|
|
CG
|
D:HIS181
|
4.4
|
26.1
|
1.0
|
|
HB2
|
D:HIS140
|
4.4
|
35.0
|
1.0
|
|
ND1
|
D:HIS156
|
4.4
|
28.3
|
1.0
|
|
CG
|
D:GLU204
|
4.4
|
26.9
|
1.0
|
|
O
|
D:HIS140
|
4.5
|
26.7
|
1.0
|
|
CG
|
D:HIS156
|
4.5
|
29.6
|
1.0
|
|
CA
|
D:HIS140
|
4.5
|
31.4
|
1.0
|
|
O
|
D:ASN178
|
4.6
|
23.5
|
1.0
|
|
HG2
|
D:GLU204
|
4.6
|
32.3
|
1.0
|
|
HG3
|
D:GLU204
|
4.7
|
32.3
|
1.0
|
|
CG
|
D:GLN219
|
4.7
|
26.1
|
1.0
|
|
HB2
|
D:ALA198
|
4.8
|
37.1
|
1.0
|
|
HG23
|
D:VAL177
|
4.9
|
29.4
|
1.0
|
|
C
|
D:SER179
|
4.9
|
23.4
|
1.0
|
|
CD2
|
D:LEU202
|
5.0
|
27.4
|
1.0
|
|
HE2
|
D:HIS140
|
5.0
|
33.5
|
1.0
|
|
HD22
|
D:LEU202
|
5.0
|
32.9
|
1.0
|
|
Reference:
Y.Chen,
Q.Zhang,
M.Bartlam.
Spua Mutant - H221N with Glu To Be Published.
Page generated: Wed Oct 2 14:41:54 2024
|
