Magnesium in PDB 6kq0: Crystal Structures of Na+,K+-Atpase in Complex with Rostafuroxin
Protein crystallography data
The structure of Crystal Structures of Na+,K+-Atpase in Complex with Rostafuroxin, PDB code: 6kq0
was solved by
H.Ogawa,
K.Motoyama,
F.Cornelius,
B.Vilsen,
C.Toyoshima,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
16.00 /
3.50
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
114.357,
118.176,
494.668,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
22.5 /
27.4
|
Other elements in 6kq0:
The structure of Crystal Structures of Na+,K+-Atpase in Complex with Rostafuroxin also contains other interesting chemical elements:
Magnesium Binding Sites:
The binding sites of Magnesium atom in the Crystal Structures of Na+,K+-Atpase in Complex with Rostafuroxin
(pdb code 6kq0). This binding sites where shown within
5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the
Crystal Structures of Na+,K+-Atpase in Complex with Rostafuroxin, PDB code: 6kq0:
Jump to Magnesium binding site number:
1;
2;
3;
4;
Magnesium binding site 1 out
of 4 in 6kq0
Go back to
Magnesium Binding Sites List in 6kq0
Magnesium binding site 1 out
of 4 in the Crystal Structures of Na+,K+-Atpase in Complex with Rostafuroxin
Mono view
Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 1 of Crystal Structures of Na+,K+-Atpase in Complex with Rostafuroxin within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mg1101
b:0.5
occ:1.00
|
O
|
A:THR371
|
2.1
|
55.7
|
1.0
|
OD1
|
A:ASP710
|
2.1
|
81.1
|
1.0
|
O
|
A:HOH1203
|
2.1
|
65.6
|
1.0
|
O
|
A:HOH1201
|
2.1
|
76.0
|
1.0
|
OD2
|
A:PHD369
|
2.2
|
69.8
|
1.0
|
OP3
|
A:PHD369
|
2.4
|
70.9
|
1.0
|
OD2
|
A:ASP710
|
2.5
|
54.8
|
1.0
|
CG
|
A:ASP710
|
2.5
|
74.9
|
1.0
|
CG
|
A:PHD369
|
3.3
|
69.6
|
1.0
|
C
|
A:THR371
|
3.3
|
58.7
|
1.0
|
N
|
A:GLY711
|
3.4
|
76.8
|
1.0
|
P
|
A:PHD369
|
3.6
|
61.3
|
1.0
|
OD1
|
A:PHD369
|
3.7
|
63.3
|
1.0
|
OD2
|
A:ASP714
|
3.8
|
69.5
|
1.0
|
CB
|
A:ASP710
|
3.9
|
65.3
|
1.0
|
CA
|
A:GLY372
|
4.0
|
77.9
|
1.0
|
CA
|
A:GLY711
|
4.1
|
75.7
|
1.0
|
N
|
A:GLY372
|
4.1
|
71.0
|
1.0
|
N
|
A:ASP710
|
4.2
|
64.7
|
1.0
|
OP1
|
A:PHD369
|
4.3
|
61.6
|
1.0
|
C
|
A:ASP710
|
4.3
|
66.5
|
1.0
|
CA
|
A:THR371
|
4.3
|
70.5
|
1.0
|
CA
|
A:ASP710
|
4.4
|
59.0
|
1.0
|
CB
|
A:THR371
|
4.4
|
73.5
|
1.0
|
CB
|
A:PHD369
|
4.5
|
70.8
|
1.0
|
N
|
A:THR373
|
4.5
|
69.9
|
1.0
|
O
|
A:SER209
|
4.6
|
50.3
|
1.0
|
CG2
|
A:THR371
|
4.6
|
99.3
|
1.0
|
OD1
|
A:ASN713
|
4.6
|
69.9
|
1.0
|
OG1
|
A:THR373
|
4.6
|
61.5
|
1.0
|
N
|
A:THR371
|
4.7
|
87.6
|
1.0
|
C
|
A:GLY372
|
4.7
|
69.2
|
1.0
|
OP2
|
A:PHD369
|
4.8
|
77.8
|
1.0
|
CG
|
A:ASP714
|
4.9
|
62.4
|
1.0
|
|
Magnesium binding site 2 out
of 4 in 6kq0
Go back to
Magnesium Binding Sites List in 6kq0
Magnesium binding site 2 out
of 4 in the Crystal Structures of Na+,K+-Atpase in Complex with Rostafuroxin
Mono view
Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 2 of Crystal Structures of Na+,K+-Atpase in Complex with Rostafuroxin within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mg1103
b:72.5
occ:1.00
|
OE2
|
A:GLU779
|
2.1
|
67.1
|
1.0
|
O
|
A:HOH1202
|
2.1
|
61.2
|
1.0
|
OD2
|
A:ASP804
|
2.1
|
67.2
|
1.0
|
OD1
|
A:ASP804
|
2.2
|
86.4
|
1.0
|
O
|
A:HOH1204
|
2.3
|
87.2
|
1.0
|
CG
|
A:ASP804
|
2.4
|
69.7
|
1.0
|
O
|
A:HOH1205
|
2.4
|
76.3
|
1.0
|
CD
|
A:GLU779
|
2.8
|
64.6
|
1.0
|
OE2
|
A:GLU327
|
3.0
|
92.2
|
1.0
|
OE1
|
A:GLU779
|
3.1
|
60.6
|
1.0
|
CB
|
A:ASP804
|
3.8
|
64.3
|
1.0
|
OD1
|
A:ASN776
|
3.9
|
75.6
|
1.0
|
CD
|
A:GLU327
|
4.0
|
88.5
|
1.0
|
OE1
|
A:GLU327
|
4.2
|
64.7
|
1.0
|
CG
|
A:GLU779
|
4.2
|
57.2
|
1.0
|
CG
|
A:ASN776
|
4.4
|
86.5
|
1.0
|
CG2
|
A:ILE800
|
4.6
|
57.4
|
1.0
|
O
|
A:ALA323
|
4.7
|
84.8
|
1.0
|
ND2
|
A:ASN776
|
4.7
|
80.0
|
1.0
|
CB
|
A:GLU779
|
4.7
|
53.3
|
1.0
|
OG
|
A:SER775
|
4.7
|
33.9
|
1.0
|
CA
|
A:PRO326
|
4.8
|
72.4
|
1.0
|
O
|
A:VAL325
|
4.8
|
70.7
|
1.0
|
CA
|
A:ASP804
|
4.9
|
66.9
|
1.0
|
CA
|
A:ASN776
|
5.0
|
65.2
|
1.0
|
|
Magnesium binding site 3 out
of 4 in 6kq0
Go back to
Magnesium Binding Sites List in 6kq0
Magnesium binding site 3 out
of 4 in the Crystal Structures of Na+,K+-Atpase in Complex with Rostafuroxin
Mono view
Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 3 of Crystal Structures of Na+,K+-Atpase in Complex with Rostafuroxin within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Mg1101
b:58.8
occ:1.00
|
O
|
C:HOH1204
|
2.1
|
69.6
|
1.0
|
O
|
C:HOH1201
|
2.1
|
67.9
|
1.0
|
O
|
C:THR371
|
2.2
|
61.5
|
1.0
|
OD1
|
C:ASP710
|
2.3
|
80.2
|
1.0
|
OP3
|
C:PHD369
|
2.6
|
62.4
|
1.0
|
OD2
|
C:ASP710
|
2.6
|
78.1
|
1.0
|
OD2
|
C:PHD369
|
2.6
|
77.9
|
1.0
|
CG
|
C:ASP710
|
2.7
|
75.6
|
1.0
|
N
|
C:GLY711
|
3.2
|
68.8
|
1.0
|
C
|
C:THR371
|
3.3
|
69.5
|
1.0
|
CG
|
C:PHD369
|
3.7
|
68.0
|
1.0
|
CA
|
C:GLY711
|
3.7
|
57.7
|
1.0
|
P
|
C:PHD369
|
3.9
|
54.2
|
1.0
|
OD2
|
C:ASP714
|
3.9
|
67.2
|
1.0
|
CB
|
C:ASP710
|
4.0
|
65.1
|
1.0
|
CA
|
C:GLY372
|
4.1
|
76.7
|
1.0
|
OD1
|
C:PHD369
|
4.1
|
61.4
|
1.0
|
N
|
C:GLY372
|
4.1
|
68.8
|
1.0
|
C
|
C:ASP710
|
4.2
|
73.5
|
1.0
|
N
|
C:ASP710
|
4.3
|
58.6
|
1.0
|
O
|
C:SER209
|
4.3
|
63.2
|
1.0
|
CA
|
C:THR371
|
4.4
|
81.6
|
1.0
|
CA
|
C:ASP710
|
4.4
|
66.5
|
1.0
|
CB
|
C:THR371
|
4.4
|
84.0
|
1.0
|
OD1
|
C:ASN713
|
4.5
|
74.5
|
1.0
|
OP1
|
C:PHD369
|
4.5
|
47.4
|
1.0
|
CG2
|
C:THR371
|
4.6
|
0.8
|
1.0
|
N
|
C:THR373
|
4.7
|
76.1
|
1.0
|
OG1
|
C:THR373
|
4.7
|
69.7
|
1.0
|
C
|
C:GLY372
|
4.8
|
82.5
|
1.0
|
N
|
C:THR371
|
4.8
|
68.0
|
1.0
|
CB
|
C:PHD369
|
4.9
|
65.0
|
1.0
|
OP2
|
C:PHD369
|
5.0
|
83.6
|
1.0
|
|
Magnesium binding site 4 out
of 4 in 6kq0
Go back to
Magnesium Binding Sites List in 6kq0
Magnesium binding site 4 out
of 4 in the Crystal Structures of Na+,K+-Atpase in Complex with Rostafuroxin
Mono view
Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 4 of Crystal Structures of Na+,K+-Atpase in Complex with Rostafuroxin within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Mg1103
b:30.5
occ:1.00
|
OE2
|
C:GLU779
|
2.0
|
50.0
|
1.0
|
OD2
|
C:ASP804
|
2.1
|
54.9
|
1.0
|
O
|
C:HOH1202
|
2.2
|
59.7
|
1.0
|
OD1
|
C:ASP804
|
2.2
|
62.8
|
1.0
|
CG
|
C:ASP804
|
2.4
|
59.6
|
1.0
|
O
|
C:HOH1205
|
2.4
|
39.3
|
1.0
|
O
|
C:HOH1203
|
2.4
|
38.4
|
1.0
|
CD
|
C:GLU779
|
2.8
|
40.1
|
1.0
|
OE2
|
C:GLU327
|
2.8
|
84.9
|
1.0
|
OE1
|
C:GLU779
|
3.0
|
38.6
|
1.0
|
CB
|
C:ASP804
|
3.8
|
63.7
|
1.0
|
CD
|
C:GLU327
|
3.8
|
86.2
|
1.0
|
OD1
|
C:ASN776
|
4.0
|
44.0
|
1.0
|
OE1
|
C:GLU327
|
4.1
|
79.7
|
1.0
|
CG
|
C:GLU779
|
4.2
|
30.7
|
1.0
|
CG2
|
C:ILE800
|
4.5
|
42.8
|
1.0
|
CG
|
C:ASN776
|
4.5
|
70.7
|
1.0
|
CB
|
C:GLU779
|
4.7
|
40.7
|
1.0
|
O
|
C:ALA323
|
4.7
|
92.2
|
1.0
|
OG
|
C:SER775
|
4.7
|
41.2
|
1.0
|
O
|
C:VAL325
|
4.8
|
52.0
|
1.0
|
ND2
|
C:ASN776
|
4.8
|
79.0
|
1.0
|
CA
|
C:ASP804
|
4.9
|
64.1
|
1.0
|
CA
|
C:PRO326
|
4.9
|
45.0
|
1.0
|
N
|
C:GLU327
|
5.0
|
53.6
|
1.0
|
|
Reference:
H.Ogawa,
K.Motoyama,
F.Cornelius,
B.Vilsen,
C.Toyoshima.
X-Ray Crystal Structures of Na+,K+-Atpase in Complex with Cardiotonic Steroids To Be Published.
Page generated: Mon Jan 25 08:48:57 2021
|