Magnesium in PDB 2afi: Crystal Structure of Mgadp Bound AV2-AV1 Complex
Enzymatic activity of Crystal Structure of Mgadp Bound AV2-AV1 Complex
All present enzymatic activity of Crystal Structure of Mgadp Bound AV2-AV1 Complex:
1.18.6.1;
Protein crystallography data
The structure of Crystal Structure of Mgadp Bound AV2-AV1 Complex, PDB code: 2afi
was solved by
F.A.Tezcan,
J.T.Kaiser,
D.Mustafi,
M.Y.Walton,
J.B.Howard,
D.C.Rees,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
49.43 /
3.10
|
Space group
|
P 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
72.915,
141.432,
165.549,
73.69,
79.37,
76.58
|
R / Rfree (%)
|
22.9 /
27
|
Other elements in 2afi:
The structure of Crystal Structure of Mgadp Bound AV2-AV1 Complex also contains other interesting chemical elements:
Magnesium Binding Sites:
The binding sites of Magnesium atom in the Crystal Structure of Mgadp Bound AV2-AV1 Complex
(pdb code 2afi). This binding sites where shown within
5.0 Angstroms radius around Magnesium atom.
In total 8 binding sites of Magnesium where determined in the
Crystal Structure of Mgadp Bound AV2-AV1 Complex, PDB code: 2afi:
Jump to Magnesium binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Magnesium binding site 1 out
of 8 in 2afi
Go back to
Magnesium Binding Sites List in 2afi
Magnesium binding site 1 out
of 8 in the Crystal Structure of Mgadp Bound AV2-AV1 Complex
Mono view
Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 1 of Crystal Structure of Mgadp Bound AV2-AV1 Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Mg1291
b:44.3
occ:1.00
|
OD2
|
E:ASP39
|
2.1
|
86.5
|
0.0
|
CG
|
E:ASP39
|
2.7
|
86.8
|
0.0
|
OG
|
E:SER16
|
2.8
|
77.5
|
1.0
|
O3B
|
E:ADP1292
|
3.1
|
64.6
|
1.0
|
CB
|
E:ASP39
|
3.3
|
87.4
|
0.0
|
OD1
|
E:ASP39
|
3.4
|
86.5
|
0.0
|
OD2
|
E:ASP43
|
3.6
|
0.2
|
1.0
|
OD1
|
E:ASP43
|
3.9
|
0.4
|
1.0
|
CB
|
E:LYS41
|
3.9
|
85.3
|
0.0
|
OD2
|
E:ASP125
|
3.9
|
81.3
|
1.0
|
O2B
|
E:ADP1292
|
4.1
|
61.1
|
1.0
|
CG
|
E:ASP43
|
4.1
|
0.5
|
1.0
|
OG
|
E:SER44
|
4.1
|
84.9
|
1.0
|
OD1
|
E:ASP125
|
4.2
|
83.6
|
1.0
|
PB
|
E:ADP1292
|
4.2
|
63.4
|
1.0
|
CB
|
E:SER16
|
4.2
|
79.1
|
1.0
|
CD
|
E:LYS41
|
4.3
|
84.7
|
0.0
|
CG
|
E:ASP125
|
4.4
|
81.9
|
1.0
|
CG
|
E:LYS41
|
4.7
|
85.0
|
0.0
|
CE
|
E:LYS15
|
4.7
|
62.4
|
1.0
|
CA
|
E:ASP39
|
4.8
|
87.4
|
1.0
|
N
|
E:SER16
|
4.9
|
76.9
|
1.0
|
CA
|
E:SER16
|
5.0
|
77.2
|
1.0
|
|
Magnesium binding site 2 out
of 8 in 2afi
Go back to
Magnesium Binding Sites List in 2afi
Magnesium binding site 2 out
of 8 in the Crystal Structure of Mgadp Bound AV2-AV1 Complex
Mono view
Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 2 of Crystal Structure of Mgadp Bound AV2-AV1 Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Mg2291
b:23.0
occ:1.00
|
OG
|
F:SER16
|
2.2
|
71.2
|
1.0
|
O3B
|
F:ADP2292
|
2.5
|
91.4
|
1.0
|
CB
|
F:SER16
|
2.9
|
70.7
|
1.0
|
O2B
|
F:ADP2292
|
2.9
|
93.9
|
1.0
|
PB
|
F:ADP2292
|
3.2
|
92.4
|
1.0
|
OD2
|
F:ASP43
|
3.4
|
93.2
|
1.0
|
OD1
|
F:ASP43
|
3.6
|
93.1
|
1.0
|
O2A
|
F:ADP2292
|
3.6
|
71.7
|
1.0
|
CG
|
F:ASP43
|
3.9
|
90.7
|
1.0
|
OG
|
F:SER44
|
3.9
|
83.1
|
1.0
|
O3A
|
F:ADP2292
|
3.9
|
83.5
|
1.0
|
N
|
F:SER16
|
4.0
|
67.7
|
1.0
|
CA
|
F:SER16
|
4.0
|
68.6
|
1.0
|
OD1
|
F:ASP125
|
4.0
|
73.9
|
1.0
|
PA
|
F:ADP2292
|
4.1
|
73.4
|
1.0
|
OD2
|
F:ASP39
|
4.3
|
75.8
|
1.0
|
O1A
|
F:ADP2292
|
4.3
|
75.0
|
1.0
|
NZ
|
F:LYS41
|
4.4
|
49.7
|
1.0
|
O1B
|
F:ADP2292
|
4.6
|
91.1
|
1.0
|
OD2
|
F:ASP125
|
4.7
|
73.2
|
1.0
|
CG
|
F:ASP39
|
4.7
|
76.2
|
1.0
|
CG
|
F:ASP125
|
4.8
|
72.6
|
1.0
|
CB
|
F:LYS41
|
4.9
|
69.0
|
1.0
|
N
|
F:SER44
|
4.9
|
82.1
|
1.0
|
CB
|
F:SER44
|
5.0
|
82.9
|
1.0
|
CA
|
F:SER44
|
5.0
|
82.5
|
1.0
|
|
Magnesium binding site 3 out
of 8 in 2afi
Go back to
Magnesium Binding Sites List in 2afi
Magnesium binding site 3 out
of 8 in the Crystal Structure of Mgadp Bound AV2-AV1 Complex
Mono view
Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 3 of Crystal Structure of Mgadp Bound AV2-AV1 Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:Mg3291
b:41.5
occ:1.00
|
O2B
|
G:ADP3292
|
2.4
|
56.8
|
1.0
|
OD2
|
G:ASP39
|
2.8
|
63.8
|
1.0
|
PB
|
G:ADP3292
|
3.3
|
50.9
|
1.0
|
O1B
|
G:ADP3292
|
3.3
|
53.9
|
1.0
|
OG
|
G:SER16
|
3.4
|
40.1
|
1.0
|
CG
|
G:ASP39
|
3.5
|
62.1
|
1.0
|
OD1
|
G:ASP43
|
3.7
|
79.5
|
1.0
|
OD1
|
G:ASP125
|
3.7
|
68.7
|
1.0
|
CB
|
G:SER16
|
3.9
|
44.0
|
1.0
|
O3B
|
G:ADP3292
|
4.2
|
56.1
|
1.0
|
CB
|
G:ASP39
|
4.2
|
60.2
|
1.0
|
OD1
|
G:ASP39
|
4.2
|
62.4
|
1.0
|
CG
|
G:LYS41
|
4.2
|
66.2
|
0.0
|
CB
|
G:LYS41
|
4.2
|
64.8
|
0.0
|
O1A
|
G:ADP3292
|
4.4
|
52.6
|
1.0
|
OD2
|
G:ASP125
|
4.4
|
66.7
|
1.0
|
CG
|
G:ASP125
|
4.5
|
63.7
|
1.0
|
O3A
|
G:ADP3292
|
4.5
|
53.2
|
1.0
|
CD
|
G:LYS41
|
4.6
|
67.2
|
0.0
|
CG
|
G:ASP43
|
4.7
|
74.8
|
1.0
|
N
|
G:SER16
|
4.7
|
48.4
|
1.0
|
CE
|
G:LYS15
|
4.8
|
58.1
|
0.0
|
OD2
|
G:ASP43
|
4.9
|
76.9
|
1.0
|
PA
|
G:ADP3292
|
4.9
|
54.7
|
1.0
|
CA
|
G:SER16
|
4.9
|
45.5
|
1.0
|
NZ
|
G:LYS15
|
4.9
|
58.7
|
0.0
|
|
Magnesium binding site 4 out
of 8 in 2afi
Go back to
Magnesium Binding Sites List in 2afi
Magnesium binding site 4 out
of 8 in the Crystal Structure of Mgadp Bound AV2-AV1 Complex
Mono view
Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 4 of Crystal Structure of Mgadp Bound AV2-AV1 Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:Mg4291
b:68.8
occ:1.00
|
OD1
|
H:ASP43
|
2.0
|
90.5
|
0.0
|
OD2
|
H:ASP43
|
2.1
|
90.5
|
0.0
|
CG
|
H:ASP43
|
2.4
|
90.0
|
0.0
|
OG
|
H:SER16
|
2.6
|
93.7
|
1.0
|
CB
|
H:SER16
|
3.2
|
90.4
|
1.0
|
O3A
|
H:ADP4292
|
3.2
|
0.6
|
1.0
|
O1B
|
H:ADP4292
|
3.3
|
0.5
|
1.0
|
CB
|
H:ASP43
|
3.9
|
89.4
|
0.0
|
PB
|
H:ADP4292
|
3.9
|
0.8
|
1.0
|
O2A
|
H:ADP4292
|
4.1
|
0.9
|
1.0
|
OD2
|
H:ASP39
|
4.2
|
75.8
|
0.0
|
PA
|
H:ADP4292
|
4.2
|
0.6
|
1.0
|
N
|
H:SER44
|
4.3
|
88.2
|
0.0
|
C
|
H:ASP43
|
4.3
|
88.5
|
0.0
|
CD
|
H:LYS41
|
4.3
|
82.5
|
0.0
|
O2B
|
H:ADP4292
|
4.4
|
0.3
|
1.0
|
CA
|
H:ASP43
|
4.5
|
88.6
|
0.0
|
N
|
H:ASP43
|
4.6
|
88.0
|
0.0
|
CA
|
H:SER16
|
4.6
|
88.3
|
1.0
|
NZ
|
H:LYS41
|
4.6
|
82.7
|
0.0
|
CB
|
H:LYS41
|
4.6
|
81.8
|
0.0
|
OG
|
H:SER44
|
4.6
|
87.9
|
0.0
|
OD1
|
H:ASP125
|
4.7
|
71.1
|
1.0
|
O5'
|
H:ADP4292
|
4.7
|
0.5
|
1.0
|
O
|
H:ASP43
|
4.7
|
88.6
|
0.0
|
CA
|
H:SER44
|
4.7
|
87.8
|
0.0
|
CE
|
H:LYS41
|
4.8
|
82.6
|
0.0
|
N
|
H:SER16
|
4.9
|
88.7
|
1.0
|
CG
|
H:ASP39
|
4.9
|
75.6
|
0.0
|
|
Magnesium binding site 5 out
of 8 in 2afi
Go back to
Magnesium Binding Sites List in 2afi
Magnesium binding site 5 out
of 8 in the Crystal Structure of Mgadp Bound AV2-AV1 Complex
Mono view
Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 5 of Crystal Structure of Mgadp Bound AV2-AV1 Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
M:Mg5291
b:47.3
occ:1.00
|
O2B
|
M:ADP5292
|
2.1
|
80.3
|
1.0
|
OG
|
M:SER16
|
2.3
|
80.9
|
1.0
|
OD2
|
M:ASP43
|
2.7
|
85.0
|
0.0
|
CB
|
M:SER16
|
3.1
|
80.8
|
1.0
|
CG
|
M:ASP43
|
3.4
|
84.4
|
0.0
|
PB
|
M:ADP5292
|
3.5
|
85.1
|
1.0
|
OD1
|
M:ASP43
|
3.5
|
85.0
|
0.0
|
CG
|
M:ASP39
|
4.0
|
78.0
|
0.0
|
OG
|
M:SER44
|
4.1
|
76.6
|
1.0
|
O3B
|
M:ADP5292
|
4.1
|
84.3
|
1.0
|
OD2
|
M:ASP39
|
4.1
|
78.7
|
0.0
|
O1B
|
M:ADP5292
|
4.2
|
85.3
|
1.0
|
OD1
|
M:ASP125
|
4.2
|
79.3
|
1.0
|
O1A
|
M:ADP5292
|
4.2
|
82.7
|
1.0
|
CA
|
M:SER16
|
4.3
|
79.2
|
1.0
|
CB
|
M:ASP39
|
4.3
|
77.3
|
0.0
|
OD1
|
M:ASP39
|
4.3
|
78.6
|
0.0
|
N
|
M:SER16
|
4.3
|
77.7
|
1.0
|
CD
|
M:LYS41
|
4.5
|
85.3
|
0.0
|
CB
|
M:LYS41
|
4.5
|
84.7
|
0.0
|
N
|
M:SER44
|
4.5
|
79.5
|
1.0
|
O3A
|
M:ADP5292
|
4.6
|
83.1
|
1.0
|
C
|
M:ASP43
|
4.6
|
81.5
|
1.0
|
CA
|
M:SER44
|
4.7
|
77.0
|
1.0
|
O
|
M:ASP43
|
4.8
|
83.4
|
1.0
|
CB
|
M:ASP43
|
4.8
|
83.9
|
0.0
|
CB
|
M:SER44
|
5.0
|
77.2
|
1.0
|
CG
|
M:LYS41
|
5.0
|
85.0
|
0.0
|
|
Magnesium binding site 6 out
of 8 in 2afi
Go back to
Magnesium Binding Sites List in 2afi
Magnesium binding site 6 out
of 8 in the Crystal Structure of Mgadp Bound AV2-AV1 Complex
Mono view
Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 6 of Crystal Structure of Mgadp Bound AV2-AV1 Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
N:Mg6291
b:46.7
occ:1.00
|
OD2
|
N:ASP43
|
2.0
|
0.4
|
1.0
|
CD
|
N:LYS41
|
2.0
|
0.6
|
0.0
|
CE
|
N:LYS41
|
2.4
|
0.3
|
0.0
|
CG
|
N:ASP43
|
2.6
|
0.5
|
1.0
|
NZ
|
N:LYS41
|
2.7
|
100.0
|
0.0
|
CB
|
N:LYS41
|
2.7
|
0.9
|
0.0
|
OD1
|
N:ASP43
|
2.8
|
0.8
|
1.0
|
O2B
|
N:ADP6292
|
2.8
|
0.2
|
1.0
|
CG
|
N:LYS41
|
2.8
|
0.2
|
0.0
|
O1B
|
N:ADP6292
|
3.7
|
0.9
|
1.0
|
PB
|
N:ADP6292
|
3.7
|
0.4
|
1.0
|
O3A
|
N:ADP6292
|
3.8
|
0.1
|
1.0
|
CB
|
N:ASP43
|
4.1
|
0.0
|
1.0
|
CA
|
N:LYS41
|
4.2
|
0.2
|
1.0
|
OG
|
N:SER16
|
4.5
|
94.9
|
1.0
|
C
|
N:LYS41
|
4.6
|
0.5
|
1.0
|
N
|
N:ASP43
|
4.7
|
0.7
|
1.0
|
O
|
N:LYS41
|
4.9
|
1.0
|
1.0
|
|
Magnesium binding site 7 out
of 8 in 2afi
Go back to
Magnesium Binding Sites List in 2afi
Magnesium binding site 7 out
of 8 in the Crystal Structure of Mgadp Bound AV2-AV1 Complex
Mono view
Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 7 of Crystal Structure of Mgadp Bound AV2-AV1 Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
O:Mg7291
b:39.6
occ:1.00
|
OG
|
O:SER16
|
2.0
|
65.6
|
1.0
|
O1B
|
O:ADP7292
|
2.1
|
69.0
|
1.0
|
CB
|
O:SER16
|
3.0
|
64.4
|
1.0
|
O1A
|
O:ADP7292
|
3.2
|
71.7
|
1.0
|
OD2
|
O:ASP43
|
3.3
|
92.0
|
1.0
|
PB
|
O:ADP7292
|
3.5
|
73.5
|
1.0
|
OD2
|
O:ASP39
|
3.9
|
85.2
|
1.0
|
O3A
|
O:ADP7292
|
4.0
|
72.0
|
1.0
|
CG
|
O:ASP43
|
4.0
|
88.2
|
1.0
|
OD1
|
O:ASP43
|
4.1
|
89.0
|
1.0
|
O3B
|
O:ADP7292
|
4.1
|
69.5
|
1.0
|
CG
|
O:ASP39
|
4.1
|
80.1
|
1.0
|
PA
|
O:ADP7292
|
4.1
|
68.7
|
1.0
|
CA
|
O:SER16
|
4.2
|
63.5
|
1.0
|
OG
|
O:SER44
|
4.3
|
74.6
|
1.0
|
OD1
|
O:ASP125
|
4.3
|
79.6
|
1.0
|
N
|
O:SER16
|
4.3
|
65.3
|
1.0
|
OD1
|
O:ASP39
|
4.4
|
79.9
|
1.0
|
OD2
|
O:ASP125
|
4.6
|
75.2
|
1.0
|
CB
|
O:ASP39
|
4.6
|
76.1
|
1.0
|
O2A
|
O:ADP7292
|
4.7
|
66.2
|
1.0
|
N
|
O:SER44
|
4.7
|
75.4
|
1.0
|
O2B
|
O:ADP7292
|
4.7
|
69.9
|
1.0
|
CA
|
O:SER44
|
4.7
|
74.4
|
1.0
|
CG
|
O:ASP125
|
4.8
|
78.4
|
1.0
|
CB
|
O:SER44
|
4.8
|
74.3
|
1.0
|
CB
|
O:LYS41
|
4.9
|
75.2
|
1.0
|
C
|
O:ASP43
|
5.0
|
77.7
|
1.0
|
CD
|
O:LYS41
|
5.0
|
79.0
|
1.0
|
|
Magnesium binding site 8 out
of 8 in 2afi
Go back to
Magnesium Binding Sites List in 2afi
Magnesium binding site 8 out
of 8 in the Crystal Structure of Mgadp Bound AV2-AV1 Complex
Mono view
Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 8 of Crystal Structure of Mgadp Bound AV2-AV1 Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
P:Mg8291
b:66.5
occ:1.00
|
O3B
|
P:ADP8292
|
2.6
|
0.3
|
1.0
|
OD2
|
P:ASP43
|
2.7
|
91.4
|
0.0
|
OG
|
P:SER16
|
2.9
|
90.4
|
1.0
|
OD1
|
P:ASP43
|
2.9
|
91.4
|
0.0
|
CG
|
P:ASP43
|
3.1
|
91.1
|
0.0
|
CB
|
P:SER16
|
3.1
|
87.8
|
1.0
|
O2B
|
P:ADP8292
|
3.4
|
0.3
|
1.0
|
PB
|
P:ADP8292
|
3.4
|
0.8
|
1.0
|
OD1
|
P:ASP125
|
3.7
|
95.8
|
1.0
|
O3A
|
P:ADP8292
|
3.8
|
0.6
|
1.0
|
OD2
|
P:ASP125
|
4.0
|
94.0
|
1.0
|
CG
|
P:ASP39
|
4.1
|
0.7
|
1.0
|
CG
|
P:ASP125
|
4.2
|
93.6
|
1.0
|
OD2
|
P:ASP39
|
4.2
|
0.6
|
1.0
|
N
|
P:SER44
|
4.3
|
89.0
|
0.0
|
CA
|
P:SER16
|
4.3
|
86.1
|
1.0
|
CB
|
P:ASP39
|
4.4
|
0.1
|
1.0
|
OD1
|
P:ASP39
|
4.4
|
0.2
|
1.0
|
CB
|
P:SER44
|
4.4
|
88.3
|
0.0
|
N
|
P:SER16
|
4.4
|
85.8
|
1.0
|
OG
|
P:SER44
|
4.5
|
88.2
|
0.0
|
CA
|
P:SER44
|
4.5
|
88.2
|
0.0
|
CB
|
P:LYS41
|
4.5
|
90.6
|
0.0
|
CB
|
P:ASP43
|
4.5
|
90.7
|
0.0
|
C
|
P:ASP43
|
4.6
|
89.7
|
0.0
|
N
|
P:ASP43
|
4.7
|
90.4
|
0.0
|
O1B
|
P:ADP8292
|
4.8
|
0.1
|
1.0
|
O1A
|
P:ADP8292
|
5.0
|
0.6
|
1.0
|
CA
|
P:ASP43
|
5.0
|
90.2
|
0.0
|
CD
|
P:LYS41
|
5.0
|
89.4
|
0.0
|
|
Reference:
F.A.Tezcan,
J.T.Kaiser,
D.Mustafi,
M.Y.Walton,
J.B.Howard,
D.C.Rees.
Nitrogenase Complexes: Multiple Docking Sites For A Nucleotide Switch Protein Science V. 309 1377 2005.
ISSN: ISSN 0036-8075
PubMed: 16123301
DOI: 10.1126/SCIENCE.1115653
Page generated: Tue Aug 13 21:28:56 2024
|