Manganese in PDB 8e5m: Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 6
Enzymatic activity of Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 6
All present enzymatic activity of Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 6:
3.5.3.1;
Protein crystallography data
The structure of Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 6, PDB code: 8e5m
was solved by
R.L.Palte,
S.Gathiaka,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
71.52 /
1.84
|
|
Space group
|
P 1 21 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
53.47,
286.1,
67.35,
90,
90.32,
90
|
|
R / Rfree (%)
|
19.8 /
23.1
|
Other elements in 8e5m:
The structure of Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 6 also contains other interesting chemical elements:
Manganese Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Manganese atom in the Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 6
(pdb code 8e5m). This binding sites where shown within
5.0 Angstroms radius around Manganese atom.
In total 12 binding sites of Manganese where determined in the
Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 6, PDB code: 8e5m:
Jump to Manganese binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Manganese binding site 1 out
of 12 in 8e5m
Go back to
Manganese Binding Sites List in 8e5m
Manganese binding site 1 out
of 12 in the Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 6
 Mono view
 Stereo pair view
|
|
A full contact list of Manganese with other atoms in the Mn binding
site number 1 of Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 6 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mn1001
b:18.2
occ:1.00
|
OD2
|
A:ASP128
|
2.1
|
19.1
|
1.0
|
|
OD2
|
A:ASP124
|
2.2
|
20.8
|
1.0
|
|
ND1
|
A:HIS101
|
2.2
|
19.6
|
1.0
|
|
OD2
|
A:ASP232
|
2.2
|
20.0
|
1.0
|
|
O
|
A:HOH1155
|
2.3
|
17.9
|
1.0
|
|
O
|
A:HOH1205
|
2.4
|
21.6
|
1.0
|
|
CG
|
A:ASP128
|
3.1
|
13.8
|
1.0
|
|
CG
|
A:ASP124
|
3.1
|
18.4
|
1.0
|
|
CG
|
A:HIS101
|
3.2
|
18.1
|
1.0
|
|
CE1
|
A:HIS101
|
3.2
|
19.5
|
1.0
|
|
CG
|
A:ASP232
|
3.3
|
21.3
|
1.0
|
|
MN
|
A:MN1002
|
3.3
|
22.1
|
1.0
|
|
OD1
|
A:ASP124
|
3.4
|
19.1
|
1.0
|
|
OD1
|
A:ASP128
|
3.4
|
16.4
|
1.0
|
|
CB
|
A:HIS101
|
3.4
|
15.5
|
1.0
|
|
CB
|
A:ASP232
|
3.7
|
16.4
|
1.0
|
|
O
|
A:HOH1149
|
4.0
|
32.1
|
1.0
|
|
O
|
A:HIS141
|
4.3
|
22.4
|
1.0
|
|
NE1
|
A:TRP122
|
4.3
|
20.2
|
1.0
|
|
CD2
|
A:HIS101
|
4.3
|
19.8
|
1.0
|
|
NE2
|
A:HIS101
|
4.4
|
20.0
|
1.0
|
|
OD1
|
A:ASP232
|
4.4
|
20.0
|
1.0
|
|
CB
|
A:ASP128
|
4.5
|
14.9
|
1.0
|
|
CB
|
A:ASP124
|
4.5
|
18.0
|
1.0
|
|
CZ2
|
A:TRP122
|
4.6
|
19.9
|
1.0
|
|
OE2
|
A:GLU277
|
4.7
|
21.9
|
1.0
|
|
CG
|
A:GLU277
|
4.8
|
16.4
|
1.0
|
|
CE2
|
A:TRP122
|
4.8
|
21.3
|
1.0
|
|
CB
|
A:HIS126
|
4.9
|
13.8
|
1.0
|
|
CA
|
A:HIS101
|
4.9
|
16.0
|
1.0
|
|
ND1
|
A:HIS126
|
4.9
|
18.8
|
1.0
|
|
CA
|
A:ASP232
|
5.0
|
15.0
|
1.0
|
|
Manganese binding site 2 out
of 12 in 8e5m
Go back to
Manganese Binding Sites List in 8e5m
Manganese binding site 2 out
of 12 in the Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 6
 Mono view
 Stereo pair view
|
|
A full contact list of Manganese with other atoms in the Mn binding
site number 2 of Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 6 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mn1002
b:22.1
occ:1.00
|
OD1
|
A:ASP124
|
2.0
|
19.1
|
1.0
|
|
O
|
A:HOH1155
|
2.1
|
17.9
|
1.0
|
|
ND1
|
A:HIS126
|
2.2
|
18.8
|
1.0
|
|
OD2
|
A:ASP234
|
2.3
|
15.9
|
1.0
|
|
OD1
|
A:ASP234
|
2.3
|
16.6
|
1.0
|
|
OD2
|
A:ASP232
|
2.4
|
20.0
|
1.0
|
|
CG
|
A:ASP234
|
2.6
|
17.5
|
1.0
|
|
CE1
|
A:HIS126
|
3.1
|
19.0
|
1.0
|
|
CG
|
A:ASP124
|
3.1
|
18.4
|
1.0
|
|
CG
|
A:ASP232
|
3.1
|
21.3
|
1.0
|
|
O
|
A:HOH1149
|
3.2
|
32.1
|
1.0
|
|
CG
|
A:HIS126
|
3.2
|
17.2
|
1.0
|
|
MN
|
A:MN1001
|
3.3
|
18.2
|
1.0
|
|
OD2
|
A:ASP124
|
3.5
|
20.8
|
1.0
|
|
CB
|
A:HIS126
|
3.6
|
13.8
|
1.0
|
|
OD1
|
A:ASP232
|
3.7
|
20.0
|
1.0
|
|
N
|
A:HIS126
|
4.0
|
14.3
|
1.0
|
|
CB
|
A:ASP232
|
4.1
|
16.4
|
1.0
|
|
CB
|
A:ASP234
|
4.1
|
15.6
|
1.0
|
|
O
|
A:HOH1205
|
4.2
|
21.6
|
1.0
|
|
OG1
|
A:THR246
|
4.2
|
24.6
|
1.0
|
|
N
|
A:ALA125
|
4.2
|
16.5
|
1.0
|
|
NE2
|
A:HIS126
|
4.2
|
18.7
|
1.0
|
|
CD2
|
A:HIS126
|
4.3
|
17.7
|
1.0
|
|
CB
|
A:ASP124
|
4.4
|
18.0
|
1.0
|
|
CA
|
A:HIS126
|
4.4
|
14.8
|
1.0
|
|
OD1
|
A:ASP128
|
4.5
|
16.4
|
1.0
|
|
CB
|
A:ALA125
|
4.7
|
16.8
|
1.0
|
|
OD2
|
A:ASP128
|
4.8
|
19.1
|
1.0
|
|
O
|
A:HOH1125
|
4.8
|
24.4
|
1.0
|
|
C
|
A:ALA125
|
4.8
|
19.1
|
1.0
|
|
CA
|
A:ASP124
|
4.8
|
16.4
|
1.0
|
|
CA
|
A:ALA125
|
4.9
|
16.2
|
1.0
|
|
C
|
A:ASP124
|
5.0
|
19.6
|
1.0
|
|
Manganese binding site 3 out
of 12 in 8e5m
Go back to
Manganese Binding Sites List in 8e5m
Manganese binding site 3 out
of 12 in the Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 6
 Mono view
 Stereo pair view
|
|
A full contact list of Manganese with other atoms in the Mn binding
site number 3 of Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 6 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Mn1001
b:19.1
occ:1.00
|
OD2
|
B:ASP124
|
2.1
|
21.1
|
1.0
|
|
OD2
|
B:ASP128
|
2.1
|
17.9
|
1.0
|
|
OD2
|
B:ASP232
|
2.1
|
19.8
|
1.0
|
|
ND1
|
B:HIS101
|
2.2
|
21.3
|
1.0
|
|
O
|
B:HOH1107
|
2.2
|
19.7
|
1.0
|
|
O
|
B:HOH1155
|
2.7
|
18.6
|
1.0
|
|
CG
|
B:ASP128
|
3.1
|
15.8
|
1.0
|
|
CG
|
B:ASP124
|
3.1
|
22.8
|
1.0
|
|
CG
|
B:ASP232
|
3.1
|
20.2
|
1.0
|
|
CG
|
B:HIS101
|
3.2
|
19.9
|
1.0
|
|
CE1
|
B:HIS101
|
3.2
|
21.6
|
1.0
|
|
OD1
|
B:ASP128
|
3.4
|
15.8
|
1.0
|
|
MN
|
B:MN1002
|
3.4
|
20.8
|
1.0
|
|
OD1
|
B:ASP124
|
3.4
|
20.2
|
1.0
|
|
CB
|
B:HIS101
|
3.4
|
16.1
|
1.0
|
|
CB
|
B:ASP232
|
3.5
|
16.8
|
1.0
|
|
O
|
B:HOH1196
|
3.9
|
24.4
|
1.0
|
|
OD1
|
B:ASP232
|
4.3
|
18.7
|
1.0
|
|
NE1
|
B:TRP122
|
4.3
|
21.6
|
1.0
|
|
CD2
|
B:HIS101
|
4.3
|
21.6
|
1.0
|
|
NE2
|
B:HIS101
|
4.3
|
21.8
|
1.0
|
|
O
|
B:HIS141
|
4.4
|
16.5
|
1.0
|
|
CB
|
B:ASP124
|
4.4
|
19.9
|
1.0
|
|
CB
|
B:ASP128
|
4.4
|
17.5
|
1.0
|
|
CZ2
|
B:TRP122
|
4.5
|
22.3
|
1.0
|
|
CE2
|
B:TRP122
|
4.8
|
23.2
|
1.0
|
|
CG
|
B:GLU277
|
4.8
|
17.7
|
1.0
|
|
OE2
|
B:GLU277
|
4.8
|
21.4
|
1.0
|
|
CA
|
B:ASP232
|
4.8
|
15.7
|
1.0
|
|
CB
|
B:HIS126
|
4.9
|
17.3
|
1.0
|
|
OD2
|
B:ASP234
|
5.0
|
21.2
|
1.0
|
|
CA
|
B:HIS101
|
5.0
|
15.7
|
1.0
|
|
Manganese binding site 4 out
of 12 in 8e5m
Go back to
Manganese Binding Sites List in 8e5m
Manganese binding site 4 out
of 12 in the Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 6
 Mono view
 Stereo pair view
|
|
A full contact list of Manganese with other atoms in the Mn binding
site number 4 of Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 6 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Mn1002
b:20.8
occ:1.00
|
O
|
B:HOH1107
|
2.1
|
19.7
|
1.0
|
|
OD1
|
B:ASP124
|
2.1
|
20.2
|
1.0
|
|
ND1
|
B:HIS126
|
2.2
|
22.1
|
1.0
|
|
OD2
|
B:ASP234
|
2.2
|
21.2
|
1.0
|
|
OD2
|
B:ASP232
|
2.3
|
19.8
|
1.0
|
|
OD1
|
B:ASP234
|
2.4
|
18.1
|
1.0
|
|
CG
|
B:ASP234
|
2.6
|
19.6
|
1.0
|
|
O
|
B:HOH1196
|
3.0
|
24.4
|
1.0
|
|
CG
|
B:ASP232
|
3.1
|
20.2
|
1.0
|
|
CG
|
B:ASP124
|
3.1
|
22.8
|
1.0
|
|
CE1
|
B:HIS126
|
3.1
|
21.5
|
1.0
|
|
CG
|
B:HIS126
|
3.3
|
20.4
|
1.0
|
|
MN
|
B:MN1001
|
3.4
|
19.1
|
1.0
|
|
OD2
|
B:ASP124
|
3.5
|
21.1
|
1.0
|
|
OD1
|
B:ASP232
|
3.6
|
18.7
|
1.0
|
|
CB
|
B:HIS126
|
3.6
|
17.3
|
1.0
|
|
N
|
B:HIS126
|
4.0
|
17.7
|
1.0
|
|
CB
|
B:ASP232
|
4.1
|
16.8
|
1.0
|
|
N
|
B:ALA125
|
4.1
|
19.1
|
1.0
|
|
CB
|
B:ASP234
|
4.1
|
16.3
|
1.0
|
|
OG1
|
B:THR246
|
4.2
|
19.8
|
1.0
|
|
O
|
B:HOH1155
|
4.3
|
18.6
|
1.0
|
|
NE2
|
B:HIS126
|
4.3
|
21.7
|
1.0
|
|
CD2
|
B:HIS126
|
4.4
|
21.6
|
1.0
|
|
CB
|
B:ASP124
|
4.4
|
19.9
|
1.0
|
|
CA
|
B:HIS126
|
4.5
|
17.3
|
1.0
|
|
CB
|
B:ALA125
|
4.5
|
18.4
|
1.0
|
|
OD1
|
B:ASP128
|
4.6
|
15.8
|
1.0
|
|
CA
|
B:ALA125
|
4.7
|
17.8
|
1.0
|
|
O
|
B:HOH1185
|
4.8
|
22.2
|
1.0
|
|
C
|
B:ALA125
|
4.8
|
20.2
|
1.0
|
|
CA
|
B:ASP124
|
4.8
|
18.2
|
1.0
|
|
OD2
|
B:ASP128
|
4.9
|
17.9
|
1.0
|
|
C
|
B:ASP124
|
4.9
|
20.4
|
1.0
|
|
O
|
B:THR246
|
5.0
|
20.8
|
1.0
|
|
Manganese binding site 5 out
of 12 in 8e5m
Go back to
Manganese Binding Sites List in 8e5m
Manganese binding site 5 out
of 12 in the Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 6
 Mono view
 Stereo pair view
|
|
A full contact list of Manganese with other atoms in the Mn binding
site number 5 of Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 6 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Mn1001
b:20.8
occ:1.00
|
OD2
|
C:ASP128
|
2.0
|
22.9
|
1.0
|
|
OD2
|
C:ASP124
|
2.1
|
15.0
|
1.0
|
|
OD2
|
C:ASP232
|
2.1
|
22.5
|
1.0
|
|
ND1
|
C:HIS101
|
2.2
|
19.7
|
1.0
|
|
O
|
C:HOH1101
|
2.3
|
19.9
|
1.0
|
|
O
|
C:HOH1206
|
2.3
|
26.3
|
1.0
|
|
CG
|
C:ASP128
|
3.0
|
21.7
|
1.0
|
|
CG
|
C:ASP124
|
3.1
|
15.7
|
1.0
|
|
CG
|
C:ASP232
|
3.2
|
26.1
|
1.0
|
|
CE1
|
C:HIS101
|
3.2
|
18.1
|
1.0
|
|
CG
|
C:HIS101
|
3.2
|
18.4
|
1.0
|
|
OD1
|
C:ASP124
|
3.3
|
15.1
|
1.0
|
|
MN
|
C:MN1002
|
3.3
|
20.1
|
1.0
|
|
OD1
|
C:ASP128
|
3.3
|
18.4
|
1.0
|
|
CB
|
C:HIS101
|
3.5
|
16.2
|
1.0
|
|
CB
|
C:ASP232
|
3.6
|
18.6
|
1.0
|
|
O
|
C:HOH1192
|
3.9
|
29.9
|
1.0
|
|
O
|
C:HIS141
|
4.3
|
22.8
|
1.0
|
|
OD1
|
C:ASP232
|
4.3
|
25.6
|
1.0
|
|
NE1
|
C:TRP122
|
4.3
|
19.8
|
1.0
|
|
CB
|
C:ASP128
|
4.4
|
19.7
|
1.0
|
|
NE2
|
C:HIS101
|
4.4
|
17.8
|
1.0
|
|
CD2
|
C:HIS101
|
4.4
|
19.0
|
1.0
|
|
CB
|
C:ASP124
|
4.4
|
18.1
|
1.0
|
|
CZ2
|
C:TRP122
|
4.6
|
20.9
|
1.0
|
|
OE2
|
C:GLU277
|
4.7
|
25.0
|
1.0
|
|
CG
|
C:GLU277
|
4.7
|
24.3
|
1.0
|
|
OD2
|
C:ASP234
|
4.8
|
19.5
|
1.0
|
|
CE2
|
C:TRP122
|
4.8
|
21.4
|
1.0
|
|
OD1
|
C:ASP234
|
4.9
|
14.6
|
1.0
|
|
CA
|
C:ASP232
|
4.9
|
17.5
|
1.0
|
|
CA
|
C:HIS101
|
5.0
|
16.7
|
1.0
|
|
Manganese binding site 6 out
of 12 in 8e5m
Go back to
Manganese Binding Sites List in 8e5m
Manganese binding site 6 out
of 12 in the Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 6
 Mono view
 Stereo pair view
|
|
A full contact list of Manganese with other atoms in the Mn binding
site number 6 of Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 6 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Mn1002
b:20.1
occ:1.00
|
OD1
|
C:ASP124
|
2.0
|
15.1
|
1.0
|
|
OD2
|
C:ASP234
|
2.1
|
19.5
|
1.0
|
|
OD1
|
C:ASP234
|
2.2
|
14.6
|
1.0
|
|
O
|
C:HOH1101
|
2.2
|
19.9
|
1.0
|
|
OD2
|
C:ASP232
|
2.3
|
22.5
|
1.0
|
|
ND1
|
C:HIS126
|
2.4
|
22.9
|
1.0
|
|
CG
|
C:ASP234
|
2.4
|
17.0
|
1.0
|
|
CG
|
C:ASP124
|
3.1
|
15.7
|
1.0
|
|
CG
|
C:ASP232
|
3.1
|
26.1
|
1.0
|
|
O
|
C:HOH1192
|
3.1
|
29.9
|
1.0
|
|
MN
|
C:MN1001
|
3.3
|
20.8
|
1.0
|
|
CE1
|
C:HIS126
|
3.3
|
22.7
|
1.0
|
|
CG
|
C:HIS126
|
3.5
|
21.3
|
1.0
|
|
OD2
|
C:ASP124
|
3.5
|
15.0
|
1.0
|
|
OD1
|
C:ASP232
|
3.6
|
25.6
|
1.0
|
|
CB
|
C:HIS126
|
3.7
|
18.1
|
1.0
|
|
CB
|
C:ASP234
|
3.9
|
18.6
|
1.0
|
|
CB
|
C:ASP232
|
4.0
|
18.6
|
1.0
|
|
N
|
C:HIS126
|
4.0
|
17.6
|
1.0
|
|
N
|
C:ALA125
|
4.0
|
18.9
|
1.0
|
|
O
|
C:HOH1206
|
4.2
|
26.3
|
1.0
|
|
OG1
|
C:THR246
|
4.3
|
29.5
|
1.0
|
|
CB
|
C:ASP124
|
4.4
|
18.1
|
1.0
|
|
NE2
|
C:HIS126
|
4.5
|
23.1
|
1.0
|
|
CA
|
C:HIS126
|
4.5
|
17.5
|
1.0
|
|
OD1
|
C:ASP128
|
4.6
|
18.4
|
1.0
|
|
CB
|
C:ALA125
|
4.6
|
20.0
|
1.0
|
|
CD2
|
C:HIS126
|
4.6
|
23.3
|
1.0
|
|
O
|
C:HOH1123
|
4.7
|
24.4
|
1.0
|
|
CA
|
C:ASP124
|
4.7
|
16.8
|
1.0
|
|
CA
|
C:ALA125
|
4.7
|
19.2
|
1.0
|
|
OD2
|
C:ASP128
|
4.8
|
22.9
|
1.0
|
|
C
|
C:ALA125
|
4.8
|
21.1
|
1.0
|
|
C
|
C:ASP124
|
4.9
|
21.4
|
1.0
|
|
CA
|
C:ASP234
|
4.9
|
17.5
|
1.0
|
|
C
|
C:ASP234
|
5.0
|
21.0
|
1.0
|
|
Manganese binding site 7 out
of 12 in 8e5m
Go back to
Manganese Binding Sites List in 8e5m
Manganese binding site 7 out
of 12 in the Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 6
 Mono view
 Stereo pair view
|
|
A full contact list of Manganese with other atoms in the Mn binding
site number 7 of Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 6 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Mn1001
b:19.8
occ:1.00
|
OD2
|
D:ASP232
|
2.1
|
20.1
|
1.0
|
|
ND1
|
D:HIS101
|
2.2
|
20.6
|
1.0
|
|
OD2
|
D:ASP128
|
2.2
|
23.5
|
1.0
|
|
O
|
D:HOH1114
|
2.2
|
20.2
|
1.0
|
|
OD2
|
D:ASP124
|
2.2
|
23.0
|
1.0
|
|
O
|
D:HOH1166
|
2.6
|
33.1
|
1.0
|
|
CG
|
D:ASP128
|
3.1
|
22.2
|
1.0
|
|
CG
|
D:ASP232
|
3.1
|
21.8
|
1.0
|
|
CG
|
D:ASP124
|
3.1
|
21.5
|
1.0
|
|
CG
|
D:HIS101
|
3.2
|
20.4
|
1.0
|
|
CE1
|
D:HIS101
|
3.2
|
19.9
|
1.0
|
|
MN
|
D:MN1002
|
3.3
|
20.9
|
1.0
|
|
OD1
|
D:ASP128
|
3.4
|
21.2
|
1.0
|
|
OD1
|
D:ASP124
|
3.4
|
20.2
|
1.0
|
|
CB
|
D:HIS101
|
3.4
|
18.0
|
1.0
|
|
CB
|
D:ASP232
|
3.5
|
19.1
|
1.0
|
|
O
|
D:HOH1167
|
4.0
|
32.9
|
1.0
|
|
OD1
|
D:ASP232
|
4.3
|
20.9
|
1.0
|
|
NE1
|
D:TRP122
|
4.3
|
20.1
|
1.0
|
|
O
|
D:HIS141
|
4.3
|
24.3
|
1.0
|
|
NE2
|
D:HIS101
|
4.3
|
20.0
|
1.0
|
|
CD2
|
D:HIS101
|
4.3
|
20.2
|
1.0
|
|
CB
|
D:ASP128
|
4.5
|
20.7
|
1.0
|
|
CB
|
D:ASP124
|
4.5
|
18.2
|
1.0
|
|
OE2
|
D:GLU277
|
4.6
|
24.5
|
1.0
|
|
CZ2
|
D:TRP122
|
4.6
|
21.4
|
1.0
|
|
CG
|
D:GLU277
|
4.8
|
22.1
|
1.0
|
|
OD2
|
D:ASP234
|
4.8
|
19.1
|
1.0
|
|
CE2
|
D:TRP122
|
4.8
|
21.2
|
1.0
|
|
CA
|
D:ASP232
|
4.8
|
18.0
|
1.0
|
|
ND1
|
D:HIS126
|
4.9
|
22.2
|
1.0
|
|
CA
|
D:HIS101
|
4.9
|
18.1
|
1.0
|
|
CB
|
D:HIS126
|
5.0
|
18.1
|
1.0
|
|
Manganese binding site 8 out
of 12 in 8e5m
Go back to
Manganese Binding Sites List in 8e5m
Manganese binding site 8 out
of 12 in the Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 6
 Mono view
 Stereo pair view
|
|
A full contact list of Manganese with other atoms in the Mn binding
site number 8 of Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 6 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Mn1002
b:20.9
occ:1.00
|
OD1
|
D:ASP124
|
2.0
|
20.2
|
1.0
|
|
OD2
|
D:ASP234
|
2.1
|
19.1
|
1.0
|
|
ND1
|
D:HIS126
|
2.1
|
22.2
|
1.0
|
|
O
|
D:HOH1114
|
2.1
|
20.2
|
1.0
|
|
OD2
|
D:ASP232
|
2.3
|
20.1
|
1.0
|
|
OD1
|
D:ASP234
|
2.4
|
20.8
|
1.0
|
|
CG
|
D:ASP234
|
2.6
|
20.0
|
1.0
|
|
CE1
|
D:HIS126
|
3.0
|
22.4
|
1.0
|
|
CG
|
D:ASP124
|
3.1
|
21.5
|
1.0
|
|
CG
|
D:ASP232
|
3.1
|
21.8
|
1.0
|
|
O
|
D:HOH1167
|
3.2
|
32.9
|
1.0
|
|
CG
|
D:HIS126
|
3.2
|
20.5
|
1.0
|
|
MN
|
D:MN1001
|
3.3
|
19.8
|
1.0
|
|
OD2
|
D:ASP124
|
3.5
|
23.0
|
1.0
|
|
OD1
|
D:ASP232
|
3.6
|
20.9
|
1.0
|
|
CB
|
D:HIS126
|
3.6
|
18.1
|
1.0
|
|
CB
|
D:ASP232
|
4.1
|
19.1
|
1.0
|
|
OG1
|
D:THR246
|
4.1
|
20.1
|
1.0
|
|
CB
|
D:ASP234
|
4.1
|
16.2
|
1.0
|
|
N
|
D:HIS126
|
4.1
|
19.9
|
1.0
|
|
NE2
|
D:HIS126
|
4.2
|
22.4
|
1.0
|
|
N
|
D:ALA125
|
4.2
|
17.8
|
1.0
|
|
O
|
D:HOH1166
|
4.3
|
33.1
|
1.0
|
|
CD2
|
D:HIS126
|
4.3
|
22.8
|
1.0
|
|
CB
|
D:ASP124
|
4.4
|
18.2
|
1.0
|
|
OD1
|
D:ASP128
|
4.5
|
21.2
|
1.0
|
|
CA
|
D:HIS126
|
4.5
|
18.8
|
1.0
|
|
CB
|
D:ALA125
|
4.7
|
17.3
|
1.0
|
|
OD2
|
D:ASP128
|
4.8
|
23.5
|
1.0
|
|
CA
|
D:ASP124
|
4.8
|
17.6
|
1.0
|
|
O
|
D:HOH1106
|
4.9
|
21.9
|
1.0
|
|
C21
|
D:UKR1003
|
4.9
|
23.6
|
1.0
|
|
C
|
D:ALA125
|
4.9
|
22.7
|
1.0
|
|
CA
|
D:ALA125
|
4.9
|
17.6
|
1.0
|
|
Manganese binding site 9 out
of 12 in 8e5m
Go back to
Manganese Binding Sites List in 8e5m
Manganese binding site 9 out
of 12 in the Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 6
 Mono view
 Stereo pair view
|
|
A full contact list of Manganese with other atoms in the Mn binding
site number 9 of Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 6 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Mn1001
b:23.0
occ:1.00
|
OD2
|
E:ASP128
|
2.0
|
17.8
|
1.0
|
|
OD2
|
E:ASP124
|
2.1
|
16.2
|
1.0
|
|
ND1
|
E:HIS101
|
2.2
|
26.8
|
1.0
|
|
OD2
|
E:ASP232
|
2.3
|
25.2
|
1.0
|
|
O
|
E:HOH1110
|
2.3
|
42.3
|
1.0
|
|
O
|
E:HOH1132
|
2.6
|
32.3
|
1.0
|
|
CG
|
E:ASP128
|
3.0
|
18.5
|
1.0
|
|
CG
|
E:ASP124
|
3.1
|
21.9
|
1.0
|
|
CG
|
E:HIS101
|
3.1
|
25.2
|
1.0
|
|
CG
|
E:ASP232
|
3.2
|
21.1
|
1.0
|
|
CE1
|
E:HIS101
|
3.2
|
25.4
|
1.0
|
|
OD1
|
E:ASP128
|
3.3
|
19.8
|
1.0
|
|
MN
|
E:MN1002
|
3.3
|
25.1
|
1.0
|
|
CB
|
E:HIS101
|
3.4
|
22.8
|
1.0
|
|
OD1
|
E:ASP124
|
3.5
|
23.3
|
1.0
|
|
CB
|
E:ASP232
|
3.5
|
18.5
|
1.0
|
|
O
|
E:HOH1142
|
4.0
|
18.6
|
1.0
|
|
O
|
E:HIS141
|
4.2
|
25.1
|
1.0
|
|
CD2
|
E:HIS101
|
4.3
|
25.6
|
1.0
|
|
NE1
|
E:TRP122
|
4.3
|
19.6
|
1.0
|
|
NE2
|
E:HIS101
|
4.3
|
25.6
|
1.0
|
|
OD1
|
E:ASP232
|
4.4
|
20.0
|
1.0
|
|
CB
|
E:ASP128
|
4.4
|
20.3
|
1.0
|
|
CB
|
E:ASP124
|
4.4
|
23.1
|
1.0
|
|
CZ2
|
E:TRP122
|
4.6
|
20.8
|
1.0
|
|
CE2
|
E:TRP122
|
4.8
|
21.6
|
1.0
|
|
OE2
|
E:GLU277
|
4.8
|
40.7
|
1.0
|
|
ND1
|
E:HIS126
|
4.9
|
23.8
|
1.0
|
|
CA
|
E:HIS101
|
4.9
|
23.0
|
1.0
|
|
CG
|
E:GLU277
|
4.9
|
29.4
|
1.0
|
|
CA
|
E:ASP232
|
4.9
|
17.9
|
1.0
|
|
CB
|
E:HIS126
|
5.0
|
20.7
|
1.0
|
|
Manganese binding site 10 out
of 12 in 8e5m
Go back to
Manganese Binding Sites List in 8e5m
Manganese binding site 10 out
of 12 in the Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 6
 Mono view
 Stereo pair view
|
|
A full contact list of Manganese with other atoms in the Mn binding
site number 10 of Structure of ARG1 Complex with Pyrrolidine-Based Non-Boronic Acid Inhibitor 6 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Mn1002
b:25.1
occ:1.00
|
ND1
|
E:HIS126
|
2.1
|
23.8
|
1.0
|
|
OD1
|
E:ASP124
|
2.1
|
23.3
|
1.0
|
|
O
|
E:HOH1110
|
2.2
|
42.3
|
1.0
|
|
OD1
|
E:ASP234
|
2.2
|
22.8
|
1.0
|
|
OD2
|
E:ASP232
|
2.2
|
25.2
|
1.0
|
|
OD2
|
E:ASP234
|
2.3
|
24.9
|
1.0
|
|
CG
|
E:ASP234
|
2.6
|
23.3
|
1.0
|
|
CE1
|
E:HIS126
|
3.0
|
22.6
|
1.0
|
|
CG
|
E:ASP124
|
3.0
|
21.9
|
1.0
|
|
CG
|
E:ASP232
|
3.1
|
21.1
|
1.0
|
|
O
|
E:HOH1142
|
3.1
|
18.6
|
1.0
|
|
CG
|
E:HIS126
|
3.3
|
23.6
|
1.0
|
|
MN
|
E:MN1001
|
3.3
|
23.0
|
1.0
|
|
OD2
|
E:ASP124
|
3.3
|
16.2
|
1.0
|
|
CB
|
E:HIS126
|
3.7
|
20.7
|
1.0
|
|
OD1
|
E:ASP232
|
3.7
|
20.0
|
1.0
|
|
CB
|
E:ASP232
|
4.0
|
18.5
|
1.0
|
|
N
|
E:HIS126
|
4.0
|
19.2
|
1.0
|
|
OG1
|
E:THR246
|
4.1
|
22.0
|
1.0
|
|
CB
|
E:ASP234
|
4.1
|
20.4
|
1.0
|
|
NE2
|
E:HIS126
|
4.2
|
23.2
|
1.0
|
|
N
|
E:ALA125
|
4.2
|
18.9
|
1.0
|
|
CD2
|
E:HIS126
|
4.3
|
24.0
|
1.0
|
|
CB
|
E:ASP124
|
4.4
|
23.1
|
1.0
|
|
O
|
E:HOH1132
|
4.4
|
32.3
|
1.0
|
|
CA
|
E:HIS126
|
4.5
|
20.1
|
1.0
|
|
OD1
|
E:ASP128
|
4.6
|
19.8
|
1.0
|
|
CB
|
E:ALA125
|
4.7
|
18.5
|
1.0
|
|
CA
|
E:ASP124
|
4.8
|
22.4
|
1.0
|
|
OD2
|
E:ASP128
|
4.8
|
17.8
|
1.0
|
|
O
|
E:HOH1150
|
4.8
|
24.1
|
1.0
|
|
CA
|
E:ALA125
|
4.9
|
18.0
|
1.0
|
|
C
|
E:ALA125
|
4.9
|
21.3
|
1.0
|
|
C
|
E:ASP124
|
4.9
|
23.4
|
1.0
|
|
CA
|
E:ASP234
|
5.0
|
20.2
|
1.0
|
|
Reference:
S.Gathiaka,
R.L.Palte,
S.S.So,
X.Chai,
J.Richard Miller,
R.Kuvelkar,
J.Wen,
S.Cifelli,
A.Kreamer,
A.Liaw,
D.G.Mclaren,
C.Fischer.
Discovery of Non-Boronic Acid Arginase 1 Inhibitors Through Virtual Screening and Biophysical Methods. Bioorg.Med.Chem.Lett. 29193 2023.
ISSN: ESSN 1464-3405
PubMed: 36822300
DOI: 10.1016/J.BMCL.2023.129193
Page generated: Sun Oct 6 11:38:11 2024
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