Magnesium in PDB 5oco: Discovery of Small Molecules Binding to Kras Via High Affinity Antibody Fragment Competition Method.
Protein crystallography data
The structure of Discovery of Small Molecules Binding to Kras Via High Affinity Antibody Fragment Competition Method., PDB code: 5oco
was solved by
A.Cruz-Migoni,
M.T.Ehebauer,
S.E.V.Phillips,
C.E.Quevedo,
T.H.Rabbitts,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
59.38 /
1.66
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
63.600,
118.760,
156.900,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
17.9 /
20.5
|
Magnesium Binding Sites:
The binding sites of Magnesium atom in the Discovery of Small Molecules Binding to Kras Via High Affinity Antibody Fragment Competition Method.
(pdb code 5oco). This binding sites where shown within
5.0 Angstroms radius around Magnesium atom.
In total 6 binding sites of Magnesium where determined in the
Discovery of Small Molecules Binding to Kras Via High Affinity Antibody Fragment Competition Method., PDB code: 5oco:
Jump to Magnesium binding site number:
1;
2;
3;
4;
5;
6;
Magnesium binding site 1 out
of 6 in 5oco
Go back to
Magnesium Binding Sites List in 5oco
Magnesium binding site 1 out
of 6 in the Discovery of Small Molecules Binding to Kras Via High Affinity Antibody Fragment Competition Method.
Mono view
Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 1 of Discovery of Small Molecules Binding to Kras Via High Affinity Antibody Fragment Competition Method. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Mg204
b:19.7
occ:1.00
|
O2B
|
B:GNP201
|
1.9
|
15.9
|
1.0
|
O2G
|
B:GNP201
|
2.1
|
20.9
|
1.0
|
O
|
B:HOH323
|
2.1
|
17.7
|
1.0
|
OG
|
B:SER17
|
2.1
|
19.4
|
1.0
|
OG1
|
B:THR35
|
2.1
|
19.7
|
1.0
|
O
|
B:HOH334
|
2.1
|
20.5
|
1.0
|
CB
|
B:THR35
|
3.1
|
23.3
|
1.0
|
CB
|
B:SER17
|
3.1
|
18.3
|
1.0
|
PB
|
B:GNP201
|
3.2
|
16.7
|
1.0
|
PG
|
B:GNP201
|
3.3
|
20.3
|
1.0
|
N3B
|
B:GNP201
|
3.4
|
18.4
|
1.0
|
N
|
B:SER17
|
3.8
|
14.5
|
1.0
|
N
|
B:THR35
|
3.8
|
27.3
|
1.0
|
CA
|
B:SER17
|
4.0
|
17.3
|
1.0
|
OD2
|
B:ASP57
|
4.0
|
26.3
|
1.0
|
O
|
B:HOH313
|
4.1
|
42.8
|
1.0
|
CA
|
B:THR35
|
4.1
|
24.7
|
1.0
|
O1A
|
B:GNP201
|
4.1
|
18.2
|
1.0
|
CG2
|
B:THR35
|
4.1
|
24.8
|
1.0
|
O3G
|
B:GNP201
|
4.1
|
21.4
|
1.0
|
OD1
|
B:ASP57
|
4.2
|
25.2
|
1.0
|
O3A
|
B:GNP201
|
4.3
|
17.4
|
1.0
|
O1B
|
B:GNP201
|
4.3
|
17.0
|
1.0
|
O1G
|
B:GNP201
|
4.3
|
20.5
|
1.0
|
O
|
B:THR58
|
4.4
|
23.9
|
1.0
|
O
|
B:ASP33
|
4.5
|
24.6
|
1.0
|
CG
|
B:ASP57
|
4.5
|
24.3
|
1.0
|
PA
|
B:GNP201
|
4.5
|
17.6
|
1.0
|
O2A
|
B:GNP201
|
4.6
|
16.6
|
1.0
|
CB
|
B:LYS16
|
4.7
|
14.1
|
1.0
|
C
|
B:PRO34
|
4.8
|
26.0
|
1.0
|
C
|
B:LYS16
|
4.9
|
17.1
|
1.0
|
CE
|
B:LYS16
|
5.0
|
19.4
|
1.0
|
|
Magnesium binding site 2 out
of 6 in 5oco
Go back to
Magnesium Binding Sites List in 5oco
Magnesium binding site 2 out
of 6 in the Discovery of Small Molecules Binding to Kras Via High Affinity Antibody Fragment Competition Method.
Mono view
Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 2 of Discovery of Small Molecules Binding to Kras Via High Affinity Antibody Fragment Competition Method. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mg204
b:16.6
occ:1.00
|
O2G
|
A:GNP201
|
2.0
|
20.8
|
1.0
|
O
|
A:HOH325
|
2.0
|
16.2
|
1.0
|
O2B
|
A:GNP201
|
2.0
|
15.7
|
1.0
|
OG
|
A:SER17
|
2.1
|
16.6
|
1.0
|
OG1
|
A:THR35
|
2.1
|
17.2
|
1.0
|
O
|
A:HOH341
|
2.1
|
16.3
|
1.0
|
CB
|
A:THR35
|
3.1
|
18.6
|
1.0
|
CB
|
A:SER17
|
3.2
|
16.9
|
1.0
|
PB
|
A:GNP201
|
3.2
|
16.7
|
1.0
|
PG
|
A:GNP201
|
3.2
|
18.8
|
1.0
|
N3B
|
A:GNP201
|
3.4
|
15.7
|
1.0
|
N
|
A:THR35
|
3.8
|
17.7
|
1.0
|
N
|
A:SER17
|
3.8
|
14.3
|
1.0
|
OD2
|
A:ASP57
|
4.0
|
20.7
|
0.5
|
OD2
|
A:ASP57
|
4.0
|
22.2
|
0.5
|
CA
|
A:SER17
|
4.0
|
14.2
|
1.0
|
O3G
|
A:GNP201
|
4.0
|
19.8
|
1.0
|
O1A
|
A:GNP201
|
4.1
|
18.1
|
1.0
|
CA
|
A:THR35
|
4.1
|
17.8
|
1.0
|
CG2
|
A:THR35
|
4.2
|
19.9
|
1.0
|
OD1
|
A:ASP57
|
4.2
|
21.3
|
0.5
|
OD1
|
A:ASP57
|
4.2
|
23.6
|
0.5
|
O
|
A:HOH369
|
4.2
|
29.1
|
1.0
|
O3A
|
A:GNP201
|
4.3
|
15.8
|
1.0
|
O1B
|
A:GNP201
|
4.3
|
16.1
|
1.0
|
O
|
A:ASP33
|
4.4
|
22.7
|
1.0
|
O1G
|
A:GNP201
|
4.4
|
19.1
|
1.0
|
O
|
A:THR58
|
4.5
|
20.1
|
1.0
|
CG
|
A:ASP57
|
4.5
|
19.4
|
0.5
|
CG
|
A:ASP57
|
4.5
|
20.7
|
0.5
|
PA
|
A:GNP201
|
4.5
|
16.7
|
1.0
|
O2A
|
A:GNP201
|
4.6
|
16.4
|
1.0
|
C
|
A:PRO34
|
4.7
|
22.3
|
1.0
|
CB
|
A:LYS16
|
4.8
|
14.4
|
1.0
|
C
|
A:LYS16
|
4.9
|
16.0
|
1.0
|
CE
|
A:LYS16
|
5.0
|
16.3
|
1.0
|
NZ
|
A:LYS16
|
5.0
|
16.1
|
1.0
|
|
Magnesium binding site 3 out
of 6 in 5oco
Go back to
Magnesium Binding Sites List in 5oco
Magnesium binding site 3 out
of 6 in the Discovery of Small Molecules Binding to Kras Via High Affinity Antibody Fragment Competition Method.
Mono view
Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 3 of Discovery of Small Molecules Binding to Kras Via High Affinity Antibody Fragment Competition Method. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Mg203
b:30.3
occ:1.00
|
O1B
|
C:GNP201
|
2.0
|
27.2
|
1.0
|
O
|
C:HOH321
|
2.0
|
28.4
|
1.0
|
O1G
|
C:GNP201
|
2.1
|
33.9
|
1.0
|
OG
|
C:SER17
|
2.1
|
26.8
|
1.0
|
OG1
|
C:THR35
|
2.1
|
37.9
|
1.0
|
O
|
C:HOH312
|
2.1
|
33.3
|
1.0
|
CB
|
C:THR35
|
3.1
|
40.0
|
1.0
|
CB
|
C:SER17
|
3.1
|
29.6
|
1.0
|
PB
|
C:GNP201
|
3.1
|
28.4
|
1.0
|
PG
|
C:GNP201
|
3.3
|
33.0
|
1.0
|
N3B
|
C:GNP201
|
3.4
|
29.8
|
1.0
|
N
|
C:SER17
|
3.8
|
23.4
|
1.0
|
N
|
C:THR35
|
3.8
|
39.6
|
1.0
|
CA
|
C:SER17
|
4.0
|
26.2
|
1.0
|
OD2
|
C:ASP57
|
4.0
|
25.1
|
0.5
|
O2A
|
C:GNP201
|
4.1
|
28.9
|
1.0
|
O2G
|
C:GNP201
|
4.1
|
33.9
|
1.0
|
CA
|
C:THR35
|
4.1
|
38.1
|
1.0
|
CG2
|
C:THR35
|
4.2
|
43.9
|
1.0
|
OD1
|
C:ASP57
|
4.2
|
20.9
|
0.5
|
O2B
|
C:GNP201
|
4.2
|
26.4
|
1.0
|
O3A
|
C:GNP201
|
4.2
|
26.2
|
1.0
|
O
|
C:ASP33
|
4.4
|
43.7
|
1.0
|
O3G
|
C:GNP201
|
4.4
|
33.6
|
1.0
|
PA
|
C:GNP201
|
4.5
|
30.2
|
1.0
|
O
|
C:THR58
|
4.5
|
33.5
|
1.0
|
CG
|
C:ASP57
|
4.5
|
24.2
|
0.5
|
O1A
|
C:GNP201
|
4.5
|
28.5
|
1.0
|
CB
|
C:LYS16
|
4.7
|
22.9
|
1.0
|
C
|
C:PRO34
|
4.8
|
43.5
|
1.0
|
C
|
C:LYS16
|
4.8
|
24.2
|
1.0
|
CE
|
C:LYS16
|
5.0
|
29.9
|
1.0
|
NZ
|
C:LYS16
|
5.0
|
32.4
|
1.0
|
|
Magnesium binding site 4 out
of 6 in 5oco
Go back to
Magnesium Binding Sites List in 5oco
Magnesium binding site 4 out
of 6 in the Discovery of Small Molecules Binding to Kras Via High Affinity Antibody Fragment Competition Method.
Mono view
Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 4 of Discovery of Small Molecules Binding to Kras Via High Affinity Antibody Fragment Competition Method. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Mg204
b:47.0
occ:1.00
|
O2B
|
D:GNP201
|
2.0
|
28.8
|
1.0
|
OG
|
D:SER17
|
2.1
|
31.8
|
1.0
|
OG1
|
D:THR35
|
2.1
|
54.5
|
1.0
|
O
|
D:HOH312
|
2.2
|
41.8
|
1.0
|
O2G
|
D:GNP201
|
2.3
|
40.7
|
1.0
|
O
|
D:HOH308
|
2.3
|
39.2
|
1.0
|
CB
|
D:SER17
|
3.1
|
35.0
|
1.0
|
CB
|
D:THR35
|
3.1
|
68.5
|
1.0
|
PB
|
D:GNP201
|
3.1
|
30.0
|
1.0
|
PG
|
D:GNP201
|
3.3
|
38.0
|
1.0
|
N3B
|
D:GNP201
|
3.5
|
34.9
|
1.0
|
OD2
|
D:ASP57
|
3.7
|
59.7
|
0.5
|
N
|
D:SER17
|
3.8
|
26.4
|
1.0
|
N
|
D:THR35
|
3.9
|
70.6
|
1.0
|
CA
|
D:SER17
|
4.0
|
25.5
|
1.0
|
O1A
|
D:GNP201
|
4.0
|
32.0
|
1.0
|
OD2
|
D:ASP57
|
4.1
|
36.4
|
0.5
|
CA
|
D:THR35
|
4.1
|
71.7
|
1.0
|
CG2
|
D:THR35
|
4.2
|
60.9
|
1.0
|
O1B
|
D:GNP201
|
4.2
|
27.8
|
1.0
|
O1G
|
D:GNP201
|
4.2
|
38.2
|
1.0
|
OD1
|
D:ASP57
|
4.3
|
31.7
|
0.5
|
O3A
|
D:GNP201
|
4.3
|
26.8
|
1.0
|
O3G
|
D:GNP201
|
4.4
|
40.3
|
1.0
|
O2A
|
D:GNP201
|
4.4
|
28.8
|
1.0
|
O
|
D:ASP33
|
4.4
|
82.8
|
1.0
|
PA
|
D:GNP201
|
4.4
|
30.1
|
1.0
|
O
|
D:THR58
|
4.5
|
42.3
|
1.0
|
CG
|
D:ASP57
|
4.5
|
34.9
|
0.5
|
C
|
D:PRO34
|
4.8
|
79.8
|
1.0
|
CB
|
D:LYS16
|
4.8
|
25.6
|
1.0
|
C
|
D:LYS16
|
4.9
|
27.1
|
1.0
|
CG
|
D:ASP57
|
5.0
|
50.1
|
0.5
|
|
Magnesium binding site 5 out
of 6 in 5oco
Go back to
Magnesium Binding Sites List in 5oco
Magnesium binding site 5 out
of 6 in the Discovery of Small Molecules Binding to Kras Via High Affinity Antibody Fragment Competition Method.
Mono view
Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 5 of Discovery of Small Molecules Binding to Kras Via High Affinity Antibody Fragment Competition Method. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Mg203
b:33.7
occ:1.00
|
O1B
|
E:GNP201
|
2.0
|
27.0
|
1.0
|
OG1
|
E:THR35
|
2.1
|
40.6
|
1.0
|
O1G
|
E:GNP201
|
2.1
|
39.1
|
1.0
|
OG
|
E:SER17
|
2.1
|
31.9
|
1.0
|
O
|
E:HOH307
|
2.1
|
30.0
|
1.0
|
O
|
E:HOH313
|
2.2
|
32.8
|
1.0
|
CB
|
E:THR35
|
3.1
|
41.9
|
1.0
|
CB
|
E:SER17
|
3.1
|
28.2
|
1.0
|
PB
|
E:GNP201
|
3.3
|
27.9
|
1.0
|
PG
|
E:GNP201
|
3.3
|
35.8
|
1.0
|
N3B
|
E:GNP201
|
3.6
|
31.5
|
1.0
|
OD2
|
E:ASP57
|
3.8
|
54.8
|
0.5
|
N
|
E:THR35
|
3.8
|
45.7
|
1.0
|
N
|
E:SER17
|
3.8
|
23.9
|
1.0
|
OD2
|
E:ASP57
|
4.0
|
28.2
|
0.5
|
O2G
|
E:GNP201
|
4.0
|
38.4
|
1.0
|
CA
|
E:SER17
|
4.0
|
23.1
|
1.0
|
CA
|
E:THR35
|
4.1
|
42.3
|
1.0
|
O2A
|
E:GNP201
|
4.1
|
32.5
|
1.0
|
CG2
|
E:THR35
|
4.1
|
45.1
|
1.0
|
OD1
|
E:ASP57
|
4.2
|
25.1
|
0.5
|
O3A
|
E:GNP201
|
4.3
|
28.1
|
1.0
|
O
|
E:THR58
|
4.4
|
37.5
|
1.0
|
O2B
|
E:GNP201
|
4.4
|
29.9
|
1.0
|
O3G
|
E:GNP201
|
4.4
|
42.3
|
1.0
|
CG
|
E:ASP57
|
4.4
|
27.7
|
0.5
|
O
|
E:ASP33
|
4.5
|
45.4
|
1.0
|
PA
|
E:GNP201
|
4.6
|
30.3
|
1.0
|
O1A
|
E:GNP201
|
4.7
|
30.2
|
1.0
|
CB
|
E:LYS16
|
4.7
|
27.2
|
1.0
|
C
|
E:PRO34
|
4.8
|
48.1
|
1.0
|
CG
|
E:ASP57
|
4.9
|
49.2
|
0.5
|
C
|
E:LYS16
|
4.9
|
25.6
|
1.0
|
CE
|
E:LYS16
|
5.0
|
31.5
|
1.0
|
|
Magnesium binding site 6 out
of 6 in 5oco
Go back to
Magnesium Binding Sites List in 5oco
Magnesium binding site 6 out
of 6 in the Discovery of Small Molecules Binding to Kras Via High Affinity Antibody Fragment Competition Method.
Mono view
Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 6 of Discovery of Small Molecules Binding to Kras Via High Affinity Antibody Fragment Competition Method. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Mg203
b:34.1
occ:1.00
|
O1B
|
F:GNP201
|
1.9
|
23.4
|
1.0
|
O
|
F:HOH319
|
1.9
|
30.8
|
1.0
|
OG1
|
F:THR35
|
2.1
|
41.1
|
1.0
|
OG
|
F:SER17
|
2.2
|
25.8
|
1.0
|
O
|
F:HOH316
|
2.2
|
36.9
|
1.0
|
O1G
|
F:GNP201
|
2.2
|
34.5
|
1.0
|
CB
|
F:THR35
|
3.1
|
50.6
|
1.0
|
PB
|
F:GNP201
|
3.2
|
23.8
|
1.0
|
CB
|
F:SER17
|
3.2
|
28.0
|
1.0
|
PG
|
F:GNP201
|
3.3
|
31.0
|
1.0
|
N3B
|
F:GNP201
|
3.5
|
24.5
|
1.0
|
N
|
F:SER17
|
3.7
|
22.5
|
1.0
|
N
|
F:THR35
|
3.9
|
52.4
|
1.0
|
OD2
|
F:ASP57
|
4.0
|
25.0
|
0.5
|
CA
|
F:SER17
|
4.0
|
23.1
|
1.0
|
CG2
|
F:THR35
|
4.1
|
50.6
|
1.0
|
OD1
|
F:ASP57
|
4.1
|
27.5
|
0.5
|
CA
|
F:THR35
|
4.1
|
56.9
|
1.0
|
O2G
|
F:GNP201
|
4.1
|
32.5
|
1.0
|
O2B
|
F:GNP201
|
4.3
|
21.2
|
1.0
|
O3A
|
F:GNP201
|
4.3
|
23.1
|
1.0
|
O2A
|
F:GNP201
|
4.3
|
25.0
|
1.0
|
O
|
F:THR58
|
4.3
|
36.0
|
1.0
|
CG
|
F:ASP57
|
4.4
|
28.4
|
0.5
|
O3G
|
F:GNP201
|
4.4
|
33.2
|
1.0
|
CB
|
F:LYS16
|
4.5
|
20.7
|
1.0
|
O
|
F:ASP33
|
4.6
|
42.6
|
1.0
|
PA
|
F:GNP201
|
4.6
|
24.3
|
1.0
|
O1A
|
F:GNP201
|
4.7
|
24.1
|
1.0
|
C
|
F:LYS16
|
4.8
|
21.0
|
1.0
|
C
|
F:PRO34
|
4.9
|
61.2
|
1.0
|
CE
|
F:LYS16
|
4.9
|
24.0
|
1.0
|
NZ
|
F:LYS16
|
5.0
|
22.3
|
1.0
|
|
Reference:
C.E.Quevedo,
A.Cruz-Migoni,
N.Bery,
A.Miller,
T.Tanaka,
D.Petch,
C.J.R.Bataille,
L.Y.W.Lee,
P.S.Fallon,
H.Tulmin,
M.T.Ehebauer,
N.Fernandez-Fuentes,
A.J.Russell,
S.B.Carr,
S.E.V.Phillips,
T.H.Rabbitts.
Small Molecule Inhibitors of Ras-Effector Protein Interactions Derived Using An Intracellular Antibody Fragment. Nat Commun V. 9 3169 2018.
ISSN: ESSN 2041-1723
PubMed: 30093669
DOI: 10.1038/S41467-018-05707-2
Page generated: Mon Sep 30 00:15:43 2024
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