Magnesium in PDB 4a28: EG5-2
Protein crystallography data
The structure of EG5-2, PDB code: 4a28
was solved by
S.K.Talapatra,
F.Kozielski,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
29.505 /
2.55
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
52.900,
78.390,
92.690,
90.00,
93.16,
90.00
|
R / Rfree (%)
|
17.98 /
26.37
|
Magnesium Binding Sites:
The binding sites of Magnesium atom in the EG5-2
(pdb code 4a28). This binding sites where shown within
5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the
EG5-2, PDB code: 4a28:
Jump to Magnesium binding site number:
1;
2;
Magnesium binding site 1 out
of 2 in 4a28
Go back to
Magnesium Binding Sites List in 4a28
Magnesium binding site 1 out
of 2 in the EG5-2
Mono view
Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 1 of EG5-2 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mg1366
b:24.8
occ:1.00
|
O
|
A:HOH2049
|
2.3
|
25.0
|
1.0
|
OG1
|
A:THR112
|
2.3
|
37.1
|
1.0
|
O
|
A:HOH2050
|
2.3
|
31.4
|
1.0
|
O
|
A:HOH2090
|
2.3
|
34.2
|
1.0
|
O
|
A:HOH2047
|
2.4
|
30.8
|
1.0
|
O1B
|
A:ADP1365
|
2.4
|
30.1
|
1.0
|
O3B
|
A:ADP1365
|
3.2
|
25.7
|
1.0
|
CB
|
A:THR112
|
3.3
|
31.2
|
1.0
|
PB
|
A:ADP1365
|
3.3
|
25.0
|
1.0
|
OD2
|
A:ASP265
|
3.9
|
36.7
|
1.0
|
N
|
A:THR112
|
3.9
|
25.7
|
1.0
|
O
|
A:HOH2075
|
4.0
|
26.2
|
1.0
|
O
|
A:HOH2048
|
4.1
|
41.6
|
1.0
|
CA
|
A:THR112
|
4.2
|
25.6
|
1.0
|
O
|
A:HOH2045
|
4.2
|
28.3
|
1.0
|
OD1
|
A:ASP265
|
4.3
|
50.2
|
1.0
|
O3A
|
A:ADP1365
|
4.4
|
25.4
|
1.0
|
O1A
|
A:ADP1365
|
4.4
|
26.2
|
1.0
|
CG2
|
A:THR112
|
4.4
|
23.3
|
1.0
|
O
|
A:HOH2038
|
4.5
|
35.4
|
1.0
|
O2B
|
A:ADP1365
|
4.5
|
27.9
|
1.0
|
CG
|
A:ASP265
|
4.6
|
45.4
|
1.0
|
O
|
A:HOH2089
|
4.6
|
24.0
|
1.0
|
CB
|
A:LYS111
|
4.6
|
22.6
|
1.0
|
PA
|
A:ADP1365
|
4.7
|
25.4
|
1.0
|
NZ
|
A:LYS111
|
4.7
|
21.3
|
1.0
|
CE
|
A:LYS111
|
4.8
|
23.9
|
1.0
|
O2A
|
A:ADP1365
|
4.8
|
32.2
|
1.0
|
O
|
A:HOH2076
|
4.9
|
34.9
|
1.0
|
C
|
A:LYS111
|
4.9
|
24.7
|
1.0
|
OG
|
A:SER232
|
4.9
|
39.1
|
1.0
|
O
|
A:SER232
|
5.0
|
37.1
|
1.0
|
|
Magnesium binding site 2 out
of 2 in 4a28
Go back to
Magnesium Binding Sites List in 4a28
Magnesium binding site 2 out
of 2 in the EG5-2
Mono view
Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 2 of EG5-2 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Mg1367
b:23.1
occ:1.00
|
O1B
|
B:ADP1366
|
2.2
|
25.5
|
1.0
|
OG1
|
B:THR112
|
2.2
|
27.7
|
1.0
|
O
|
B:HOH2106
|
2.3
|
17.6
|
1.0
|
O
|
B:HOH2038
|
2.3
|
28.3
|
1.0
|
O
|
B:HOH2039
|
2.3
|
39.7
|
1.0
|
O
|
B:HOH2037
|
2.5
|
19.1
|
1.0
|
CB
|
B:THR112
|
3.3
|
28.7
|
1.0
|
PB
|
B:ADP1366
|
3.5
|
18.5
|
1.0
|
O2B
|
B:ADP1366
|
3.8
|
23.0
|
1.0
|
N
|
B:THR112
|
4.0
|
30.4
|
1.0
|
O
|
A:HOH2010
|
4.0
|
25.5
|
1.0
|
O
|
B:HOH2086
|
4.1
|
20.7
|
1.0
|
OD2
|
B:ASP265
|
4.1
|
35.0
|
1.0
|
CA
|
B:THR112
|
4.2
|
25.6
|
1.0
|
O3B
|
B:ADP1366
|
4.2
|
23.6
|
1.0
|
OD1
|
B:ASP265
|
4.3
|
32.9
|
1.0
|
O
|
B:HOH2035
|
4.4
|
15.9
|
1.0
|
O2A
|
B:ADP1366
|
4.4
|
19.6
|
1.0
|
CG2
|
B:THR112
|
4.4
|
18.9
|
1.0
|
O
|
A:HOH2008
|
4.6
|
37.2
|
1.0
|
CG
|
B:ASP265
|
4.6
|
32.5
|
1.0
|
O3A
|
B:ADP1366
|
4.6
|
24.7
|
1.0
|
NZ
|
B:LYS111
|
4.7
|
21.7
|
1.0
|
CE
|
B:LYS111
|
4.8
|
27.4
|
1.0
|
PA
|
B:ADP1366
|
4.8
|
22.8
|
1.0
|
O1A
|
B:ADP1366
|
4.9
|
25.6
|
1.0
|
CB
|
B:LYS111
|
4.9
|
24.8
|
1.0
|
C
|
B:LYS111
|
5.0
|
25.3
|
1.0
|
|
Reference:
S.K.Talapatra,
N.G.Anthony,
S.P.Mackay,
F.Kozielski.
The Mitotic Kinesin EG5 Overcomes Inhibition to the Phase I/II Clinical Candidate SB743921 By An Allosteric Resistance Mechanism. J.Med.Chem. V. 56 6317 2013.
ISSN: ISSN 0022-2623
PubMed: 23875972
DOI: 10.1021/JM4006274
Page generated: Mon Dec 14 09:05:41 2020
|