Manganese in PDB 8aup: Structure of HARG1 with A Novel Inhibitor.
Enzymatic activity of Structure of HARG1 with A Novel Inhibitor.
All present enzymatic activity of Structure of HARG1 with A Novel Inhibitor.:
3.5.3.1;
Protein crystallography data
The structure of Structure of HARG1 with A Novel Inhibitor., PDB code: 8aup
was solved by
A.Napiorkowska-Gromadzka,
E.Nowak,
M.Nowotny,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
49.11 /
2.17
|
|
Space group
|
P 1 21 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
67.36,
52.75,
283.6,
90,
90.65,
90
|
|
R / Rfree (%)
|
20.7 /
24
|
Manganese Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Manganese atom in the Structure of HARG1 with A Novel Inhibitor.
(pdb code 8aup). 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 HARG1 with A Novel Inhibitor., PDB code: 8aup:
Jump to Manganese binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Manganese binding site 1 out
of 12 in 8aup
Go back to
Manganese Binding Sites List in 8aup
Manganese binding site 1 out
of 12 in the Structure of HARG1 with A Novel Inhibitor.
 Mono view
 Stereo pair view
|
|
A full contact list of Manganese with other atoms in the Mn binding
site number 1 of Structure of HARG1 with A Novel Inhibitor. within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mn401
b:27.8
occ:1.00
|
O11
|
A:O93403
|
2.0
|
23.5
|
1.0
|
|
OD2
|
A:ASP234
|
2.1
|
27.5
|
1.0
|
|
OD1
|
A:ASP124
|
2.3
|
31.8
|
1.0
|
|
OD1
|
A:ASP234
|
2.3
|
26.8
|
1.0
|
|
OD2
|
A:ASP232
|
2.3
|
29.2
|
1.0
|
|
ND1
|
A:HIS126
|
2.4
|
31.2
|
1.0
|
|
CG
|
A:ASP234
|
2.5
|
30.7
|
1.0
|
|
O13
|
A:O93403
|
2.8
|
32.3
|
1.0
|
|
B10
|
A:O93403
|
2.9
|
29.3
|
1.0
|
|
CE1
|
A:HIS126
|
3.0
|
29.4
|
1.0
|
|
CG
|
A:ASP232
|
3.1
|
28.8
|
1.0
|
|
CG
|
A:ASP124
|
3.2
|
30.7
|
1.0
|
|
MN
|
A:MN402
|
3.3
|
27.4
|
1.0
|
|
OD2
|
A:ASP124
|
3.4
|
28.3
|
1.0
|
|
OD1
|
A:ASP232
|
3.6
|
29.8
|
1.0
|
|
CG
|
A:HIS126
|
3.6
|
34.1
|
1.0
|
|
O12
|
A:O93403
|
3.9
|
30.0
|
1.0
|
|
CB
|
A:ASP232
|
4.0
|
31.9
|
1.0
|
|
CB
|
A:ASP234
|
4.1
|
29.3
|
1.0
|
|
CB
|
A:HIS126
|
4.1
|
31.6
|
1.0
|
|
N
|
A:HIS126
|
4.2
|
30.1
|
1.0
|
|
C09
|
A:O93403
|
4.2
|
27.8
|
1.0
|
|
NE2
|
A:HIS126
|
4.2
|
32.4
|
1.0
|
|
N
|
A:ALA125
|
4.2
|
27.7
|
1.0
|
|
C08
|
A:O93403
|
4.2
|
35.3
|
1.0
|
|
CD2
|
A:HIS126
|
4.5
|
31.2
|
1.0
|
|
CB
|
A:ASP124
|
4.6
|
28.7
|
1.0
|
|
OD1
|
A:ASP128
|
4.7
|
32.5
|
1.0
|
|
O
|
A:HOH541
|
4.7
|
25.6
|
1.0
|
|
CB
|
A:ALA125
|
4.7
|
30.4
|
1.0
|
|
CA
|
A:HIS126
|
4.7
|
31.3
|
1.0
|
|
CA
|
A:ALA125
|
4.8
|
29.2
|
1.0
|
|
C
|
A:ALA125
|
4.9
|
30.7
|
1.0
|
|
OD2
|
A:ASP128
|
4.9
|
29.6
|
1.0
|
|
CA
|
A:ASP124
|
4.9
|
30.2
|
1.0
|
|
CA
|
A:ASP234
|
5.0
|
30.3
|
1.0
|
|
Manganese binding site 2 out
of 12 in 8aup
Go back to
Manganese Binding Sites List in 8aup
Manganese binding site 2 out
of 12 in the Structure of HARG1 with A Novel Inhibitor.
 Mono view
 Stereo pair view
|
|
A full contact list of Manganese with other atoms in the Mn binding
site number 2 of Structure of HARG1 with A Novel Inhibitor. within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mn402
b:27.4
occ:1.00
|
OD2
|
A:ASP124
|
2.1
|
28.3
|
1.0
|
|
OD2
|
A:ASP128
|
2.1
|
29.6
|
1.0
|
|
OD2
|
A:ASP232
|
2.1
|
29.2
|
1.0
|
|
O12
|
A:O93403
|
2.3
|
30.0
|
1.0
|
|
ND1
|
A:HIS101
|
2.3
|
32.0
|
1.0
|
|
O11
|
A:O93403
|
2.6
|
23.5
|
1.0
|
|
B10
|
A:O93403
|
2.9
|
29.3
|
1.0
|
|
CG
|
A:ASP128
|
3.1
|
31.2
|
1.0
|
|
CG
|
A:ASP232
|
3.1
|
28.8
|
1.0
|
|
CG
|
A:ASP124
|
3.1
|
30.7
|
1.0
|
|
CG
|
A:HIS101
|
3.2
|
30.3
|
1.0
|
|
CE1
|
A:HIS101
|
3.3
|
32.4
|
1.0
|
|
MN
|
A:MN401
|
3.3
|
27.8
|
1.0
|
|
OD1
|
A:ASP128
|
3.4
|
32.5
|
1.0
|
|
CB
|
A:ASP232
|
3.4
|
31.9
|
1.0
|
|
CB
|
A:HIS101
|
3.5
|
26.9
|
1.0
|
|
OD1
|
A:ASP124
|
3.5
|
31.8
|
1.0
|
|
O13
|
A:O93403
|
3.9
|
32.3
|
1.0
|
|
OD1
|
A:ASP232
|
4.2
|
29.8
|
1.0
|
|
C09
|
A:O93403
|
4.3
|
27.8
|
1.0
|
|
NE1
|
A:TRP122
|
4.3
|
30.0
|
1.0
|
|
NE2
|
A:HIS101
|
4.4
|
29.4
|
1.0
|
|
CD2
|
A:HIS101
|
4.4
|
32.4
|
1.0
|
|
O
|
A:HIS141
|
4.4
|
32.6
|
1.0
|
|
CB
|
A:ASP128
|
4.4
|
31.8
|
1.0
|
|
CB
|
A:ASP124
|
4.4
|
28.7
|
1.0
|
|
CZ2
|
A:TRP122
|
4.7
|
33.3
|
1.0
|
|
CA
|
A:ASP232
|
4.8
|
28.7
|
1.0
|
|
CE2
|
A:TRP122
|
4.9
|
31.2
|
1.0
|
|
CG
|
A:GLU277
|
4.9
|
28.6
|
1.0
|
|
OD1
|
A:ASP234
|
4.9
|
26.8
|
1.0
|
|
OD2
|
A:ASP234
|
5.0
|
27.5
|
1.0
|
|
CA
|
A:HIS101
|
5.0
|
33.7
|
1.0
|
|
ND1
|
A:HIS126
|
5.0
|
31.2
|
1.0
|
|
Manganese binding site 3 out
of 12 in 8aup
Go back to
Manganese Binding Sites List in 8aup
Manganese binding site 3 out
of 12 in the Structure of HARG1 with A Novel Inhibitor.
 Mono view
 Stereo pair view
|
|
A full contact list of Manganese with other atoms in the Mn binding
site number 3 of Structure of HARG1 with A Novel Inhibitor. within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Mn401
b:25.3
occ:1.00
|
O11
|
B:O93403
|
2.1
|
22.3
|
1.0
|
|
ND1
|
B:HIS126
|
2.1
|
22.3
|
1.0
|
|
OD2
|
B:ASP232
|
2.2
|
26.2
|
1.0
|
|
OD1
|
B:ASP124
|
2.3
|
28.2
|
1.0
|
|
OD2
|
B:ASP234
|
2.3
|
26.4
|
1.0
|
|
OD1
|
B:ASP234
|
2.4
|
23.1
|
1.0
|
|
CG
|
B:ASP234
|
2.7
|
25.4
|
1.0
|
|
CE1
|
B:HIS126
|
2.8
|
26.8
|
1.0
|
|
O13
|
B:O93403
|
3.0
|
24.9
|
1.0
|
|
CG
|
B:ASP124
|
3.0
|
25.8
|
1.0
|
|
B10
|
B:O93403
|
3.1
|
26.8
|
1.0
|
|
CG
|
B:ASP232
|
3.1
|
26.4
|
1.0
|
|
OD2
|
B:ASP124
|
3.2
|
24.4
|
1.0
|
|
CG
|
B:HIS126
|
3.3
|
27.2
|
1.0
|
|
MN
|
B:MN402
|
3.3
|
22.7
|
1.0
|
|
OD1
|
B:ASP232
|
3.7
|
26.1
|
1.0
|
|
CB
|
B:HIS126
|
3.8
|
26.9
|
1.0
|
|
N
|
B:HIS126
|
4.1
|
25.4
|
1.0
|
|
NE2
|
B:HIS126
|
4.1
|
25.7
|
1.0
|
|
C08
|
B:O93403
|
4.1
|
25.3
|
1.0
|
|
CB
|
B:ASP232
|
4.1
|
25.1
|
1.0
|
|
CB
|
B:ASP234
|
4.2
|
23.7
|
1.0
|
|
O12
|
B:O93403
|
4.2
|
28.9
|
1.0
|
|
C09
|
B:O93403
|
4.2
|
29.5
|
1.0
|
|
N
|
B:ALA125
|
4.3
|
24.6
|
1.0
|
|
CD2
|
B:HIS126
|
4.3
|
26.5
|
1.0
|
|
CB
|
B:ASP124
|
4.5
|
22.6
|
1.0
|
|
CA
|
B:HIS126
|
4.5
|
26.9
|
1.0
|
|
O
|
B:HOH524
|
4.6
|
23.7
|
1.0
|
|
OD1
|
B:ASP128
|
4.7
|
27.3
|
1.0
|
|
OD2
|
B:ASP128
|
4.7
|
22.4
|
1.0
|
|
CB
|
B:ALA125
|
4.8
|
23.9
|
1.0
|
|
C
|
B:ALA125
|
4.8
|
28.8
|
1.0
|
|
CA
|
B:ALA125
|
4.8
|
24.7
|
1.0
|
|
CA
|
B:ASP124
|
4.9
|
24.4
|
1.0
|
|
Manganese binding site 4 out
of 12 in 8aup
Go back to
Manganese Binding Sites List in 8aup
Manganese binding site 4 out
of 12 in the Structure of HARG1 with A Novel Inhibitor.
 Mono view
 Stereo pair view
|
|
A full contact list of Manganese with other atoms in the Mn binding
site number 4 of Structure of HARG1 with A Novel Inhibitor. within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Mn402
b:22.7
occ:1.00
|
OD2
|
B:ASP124
|
2.0
|
24.4
|
1.0
|
|
OD2
|
B:ASP128
|
2.1
|
22.4
|
1.0
|
|
ND1
|
B:HIS101
|
2.1
|
24.9
|
1.0
|
|
O11
|
B:O93403
|
2.3
|
22.3
|
1.0
|
|
OD2
|
B:ASP232
|
2.3
|
26.2
|
1.0
|
|
O12
|
B:O93403
|
2.4
|
28.9
|
1.0
|
|
B10
|
B:O93403
|
2.8
|
26.8
|
1.0
|
|
CE1
|
B:HIS101
|
3.1
|
25.5
|
1.0
|
|
CG
|
B:ASP128
|
3.1
|
26.9
|
1.0
|
|
CG
|
B:HIS101
|
3.1
|
26.5
|
1.0
|
|
CG
|
B:ASP124
|
3.2
|
25.8
|
1.0
|
|
CG
|
B:ASP232
|
3.3
|
26.4
|
1.0
|
|
MN
|
B:MN401
|
3.3
|
25.3
|
1.0
|
|
CB
|
B:HIS101
|
3.4
|
26.3
|
1.0
|
|
OD1
|
B:ASP128
|
3.5
|
27.3
|
1.0
|
|
CB
|
B:ASP232
|
3.6
|
25.1
|
1.0
|
|
OD1
|
B:ASP124
|
3.7
|
28.2
|
1.0
|
|
O13
|
B:O93403
|
3.7
|
24.9
|
1.0
|
|
NE2
|
B:HIS101
|
4.2
|
26.4
|
1.0
|
|
CD2
|
B:HIS101
|
4.2
|
24.8
|
1.0
|
|
C09
|
B:O93403
|
4.3
|
29.5
|
1.0
|
|
O
|
B:HIS141
|
4.3
|
29.0
|
1.0
|
|
OD1
|
B:ASP232
|
4.3
|
26.1
|
1.0
|
|
CB
|
B:ASP124
|
4.4
|
22.6
|
1.0
|
|
CZ2
|
B:TRP122
|
4.4
|
22.9
|
1.0
|
|
NE1
|
B:TRP122
|
4.4
|
29.8
|
1.0
|
|
CB
|
B:ASP128
|
4.4
|
26.7
|
1.0
|
|
CE2
|
B:TRP122
|
4.8
|
25.4
|
1.0
|
|
CG
|
B:GLU277
|
4.8
|
28.8
|
1.0
|
|
ND1
|
B:HIS126
|
4.8
|
22.3
|
1.0
|
|
CA
|
B:HIS101
|
5.0
|
26.9
|
1.0
|
|
CA
|
B:ASP232
|
5.0
|
25.2
|
1.0
|
|
CB
|
B:HIS126
|
5.0
|
26.9
|
1.0
|
|
OE2
|
B:GLU277
|
5.0
|
26.1
|
1.0
|
|
Manganese binding site 5 out
of 12 in 8aup
Go back to
Manganese Binding Sites List in 8aup
Manganese binding site 5 out
of 12 in the Structure of HARG1 with A Novel Inhibitor.
 Mono view
 Stereo pair view
|
|
A full contact list of Manganese with other atoms in the Mn binding
site number 5 of Structure of HARG1 with A Novel Inhibitor. within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Mn401
b:29.2
occ:1.00
|
OD2
|
C:ASP124
|
2.1
|
28.5
|
1.0
|
|
OD2
|
C:ASP128
|
2.1
|
29.7
|
1.0
|
|
ND1
|
C:HIS101
|
2.2
|
29.3
|
1.0
|
|
O12
|
C:O93403
|
2.2
|
33.0
|
1.0
|
|
OD2
|
C:ASP232
|
2.2
|
27.5
|
1.0
|
|
O11
|
C:O93403
|
2.6
|
26.6
|
1.0
|
|
B10
|
C:O93403
|
2.9
|
29.7
|
1.0
|
|
CG
|
C:ASP128
|
3.0
|
32.9
|
1.0
|
|
CG
|
C:ASP124
|
3.1
|
29.8
|
1.0
|
|
CE1
|
C:HIS101
|
3.1
|
33.4
|
1.0
|
|
CG
|
C:HIS101
|
3.2
|
27.6
|
1.0
|
|
CG
|
C:ASP232
|
3.2
|
26.6
|
1.0
|
|
OD1
|
C:ASP128
|
3.3
|
34.2
|
1.0
|
|
MN
|
C:MN402
|
3.4
|
31.1
|
1.0
|
|
CB
|
C:HIS101
|
3.4
|
28.6
|
1.0
|
|
CB
|
C:ASP232
|
3.5
|
32.0
|
1.0
|
|
OD1
|
C:ASP124
|
3.6
|
31.3
|
1.0
|
|
O13
|
C:O93403
|
3.8
|
31.3
|
1.0
|
|
NE2
|
C:HIS101
|
4.3
|
31.2
|
1.0
|
|
CD2
|
C:HIS101
|
4.3
|
31.4
|
1.0
|
|
O
|
C:HIS141
|
4.3
|
30.6
|
1.0
|
|
C09
|
C:O93403
|
4.3
|
30.0
|
1.0
|
|
OD1
|
C:ASP232
|
4.3
|
26.6
|
1.0
|
|
CB
|
C:ASP128
|
4.4
|
31.8
|
1.0
|
|
CB
|
C:ASP124
|
4.4
|
26.0
|
1.0
|
|
NE1
|
C:TRP122
|
4.5
|
32.1
|
1.0
|
|
CZ2
|
C:TRP122
|
4.5
|
29.6
|
1.0
|
|
CG
|
C:GLU277
|
4.8
|
29.4
|
1.0
|
|
CE2
|
C:TRP122
|
4.8
|
30.0
|
1.0
|
|
CA
|
C:ASP232
|
4.9
|
30.5
|
1.0
|
|
OD2
|
C:ASP234
|
4.9
|
28.1
|
1.0
|
|
CA
|
C:HIS101
|
5.0
|
33.0
|
1.0
|
|
OE2
|
C:GLU277
|
5.0
|
30.4
|
1.0
|
|
ND1
|
C:HIS126
|
5.0
|
29.0
|
1.0
|
|
Manganese binding site 6 out
of 12 in 8aup
Go back to
Manganese Binding Sites List in 8aup
Manganese binding site 6 out
of 12 in the Structure of HARG1 with A Novel Inhibitor.
 Mono view
 Stereo pair view
|
|
A full contact list of Manganese with other atoms in the Mn binding
site number 6 of Structure of HARG1 with A Novel Inhibitor. within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Mn402
b:31.1
occ:1.00
|
O11
|
C:O93403
|
1.9
|
26.6
|
1.0
|
|
OD2
|
C:ASP234
|
2.1
|
28.1
|
1.0
|
|
OD1
|
C:ASP124
|
2.2
|
31.3
|
1.0
|
|
ND1
|
C:HIS126
|
2.3
|
29.0
|
1.0
|
|
OD2
|
C:ASP232
|
2.4
|
27.5
|
1.0
|
|
OD1
|
C:ASP234
|
2.5
|
25.2
|
1.0
|
|
CG
|
C:ASP234
|
2.6
|
24.8
|
1.0
|
|
O13
|
C:O93403
|
2.9
|
31.3
|
1.0
|
|
B10
|
C:O93403
|
2.9
|
29.7
|
1.0
|
|
CE1
|
C:HIS126
|
3.0
|
30.4
|
1.0
|
|
CG
|
C:ASP232
|
3.0
|
26.6
|
1.0
|
|
CG
|
C:ASP124
|
3.1
|
29.8
|
1.0
|
|
OD2
|
C:ASP124
|
3.3
|
28.5
|
1.0
|
|
MN
|
C:MN401
|
3.4
|
29.2
|
1.0
|
|
CG
|
C:HIS126
|
3.5
|
30.6
|
1.0
|
|
OD1
|
C:ASP232
|
3.5
|
26.6
|
1.0
|
|
O12
|
C:O93403
|
4.0
|
33.0
|
1.0
|
|
CB
|
C:HIS126
|
4.0
|
30.0
|
1.0
|
|
CB
|
C:ASP232
|
4.0
|
32.0
|
1.0
|
|
N
|
C:HIS126
|
4.1
|
28.0
|
1.0
|
|
CB
|
C:ASP234
|
4.1
|
27.0
|
1.0
|
|
C08
|
C:O93403
|
4.2
|
34.3
|
1.0
|
|
NE2
|
C:HIS126
|
4.2
|
31.1
|
1.0
|
|
C09
|
C:O93403
|
4.2
|
30.0
|
1.0
|
|
N
|
C:ALA125
|
4.3
|
24.9
|
1.0
|
|
CD2
|
C:HIS126
|
4.5
|
31.5
|
1.0
|
|
CB
|
C:ASP124
|
4.5
|
26.0
|
1.0
|
|
OD1
|
C:ASP128
|
4.6
|
34.2
|
1.0
|
|
CA
|
C:HIS126
|
4.7
|
28.5
|
1.0
|
|
CB
|
C:ALA125
|
4.8
|
30.5
|
1.0
|
|
O
|
C:HOH536
|
4.8
|
26.6
|
1.0
|
|
CA
|
C:ASP124
|
4.8
|
29.1
|
1.0
|
|
CA
|
C:ALA125
|
4.9
|
28.6
|
1.0
|
|
C
|
C:ALA125
|
4.9
|
27.9
|
1.0
|
|
OD2
|
C:ASP128
|
4.9
|
29.7
|
1.0
|
|
C
|
C:ASP124
|
5.0
|
28.2
|
1.0
|
|
O
|
C:HOH517
|
5.0
|
24.9
|
1.0
|
|
Manganese binding site 7 out
of 12 in 8aup
Go back to
Manganese Binding Sites List in 8aup
Manganese binding site 7 out
of 12 in the Structure of HARG1 with A Novel Inhibitor.
 Mono view
 Stereo pair view
|
|
A full contact list of Manganese with other atoms in the Mn binding
site number 7 of Structure of HARG1 with A Novel Inhibitor. within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Mn401
b:26.6
occ:1.00
|
O12
|
D:O93403
|
2.0
|
25.0
|
1.0
|
|
ND1
|
D:HIS126
|
2.2
|
25.1
|
1.0
|
|
OD1
|
D:ASP124
|
2.2
|
29.2
|
1.0
|
|
OD2
|
D:ASP234
|
2.3
|
29.9
|
1.0
|
|
OD2
|
D:ASP232
|
2.3
|
25.2
|
1.0
|
|
OD1
|
D:ASP234
|
2.4
|
25.4
|
1.0
|
|
CG
|
D:ASP234
|
2.7
|
27.1
|
1.0
|
|
O11
|
D:O93403
|
2.8
|
31.6
|
1.0
|
|
CE1
|
D:HIS126
|
2.8
|
28.0
|
1.0
|
|
B10
|
D:O93403
|
3.0
|
29.6
|
1.0
|
|
CG
|
D:ASP124
|
3.1
|
27.8
|
1.0
|
|
CG
|
D:ASP232
|
3.1
|
26.6
|
1.0
|
|
OD2
|
D:ASP124
|
3.2
|
25.8
|
1.0
|
|
MN
|
D:MN402
|
3.2
|
25.1
|
1.0
|
|
CG
|
D:HIS126
|
3.5
|
27.6
|
1.0
|
|
OD1
|
D:ASP232
|
3.7
|
26.1
|
1.0
|
|
CB
|
D:HIS126
|
4.0
|
27.8
|
1.0
|
|
CB
|
D:ASP232
|
4.1
|
25.4
|
1.0
|
|
NE2
|
D:HIS126
|
4.1
|
26.8
|
1.0
|
|
N
|
D:HIS126
|
4.1
|
27.9
|
1.0
|
|
O13
|
D:O93403
|
4.1
|
29.8
|
1.0
|
|
C08
|
D:O93403
|
4.1
|
28.6
|
1.0
|
|
C09
|
D:O93403
|
4.2
|
29.1
|
1.0
|
|
N
|
D:ALA125
|
4.2
|
25.6
|
1.0
|
|
CB
|
D:ASP234
|
4.2
|
31.4
|
1.0
|
|
O
|
D:HOH511
|
4.4
|
26.0
|
1.0
|
|
CD2
|
D:HIS126
|
4.4
|
28.3
|
1.0
|
|
CB
|
D:ASP124
|
4.5
|
25.6
|
1.0
|
|
OD1
|
D:ASP128
|
4.5
|
24.9
|
1.0
|
|
CB
|
D:ALA125
|
4.7
|
27.1
|
1.0
|
|
CA
|
D:HIS126
|
4.7
|
27.3
|
1.0
|
|
OD2
|
D:ASP128
|
4.7
|
25.0
|
1.0
|
|
CA
|
D:ALA125
|
4.8
|
28.1
|
1.0
|
|
C
|
D:ALA125
|
4.8
|
32.0
|
1.0
|
|
CA
|
D:ASP124
|
4.9
|
27.3
|
1.0
|
|
Manganese binding site 8 out
of 12 in 8aup
Go back to
Manganese Binding Sites List in 8aup
Manganese binding site 8 out
of 12 in the Structure of HARG1 with A Novel Inhibitor.
 Mono view
 Stereo pair view
|
|
A full contact list of Manganese with other atoms in the Mn binding
site number 8 of Structure of HARG1 with A Novel Inhibitor. within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Mn402
b:25.1
occ:1.00
|
OD2
|
D:ASP124
|
2.1
|
25.8
|
1.0
|
|
OD2
|
D:ASP128
|
2.1
|
25.0
|
1.0
|
|
ND1
|
D:HIS101
|
2.1
|
28.2
|
1.0
|
|
O12
|
D:O93403
|
2.1
|
25.0
|
1.0
|
|
OD2
|
D:ASP232
|
2.3
|
25.2
|
1.0
|
|
O13
|
D:O93403
|
2.6
|
29.8
|
1.0
|
|
B10
|
D:O93403
|
2.9
|
29.6
|
1.0
|
|
CE1
|
D:HIS101
|
3.1
|
26.9
|
1.0
|
|
CG
|
D:ASP128
|
3.1
|
24.9
|
1.0
|
|
CG
|
D:HIS101
|
3.1
|
28.7
|
1.0
|
|
CG
|
D:ASP124
|
3.2
|
27.8
|
1.0
|
|
MN
|
D:MN401
|
3.2
|
26.6
|
1.0
|
|
CG
|
D:ASP232
|
3.2
|
26.6
|
1.0
|
|
OD1
|
D:ASP128
|
3.4
|
24.9
|
1.0
|
|
CB
|
D:HIS101
|
3.4
|
25.1
|
1.0
|
|
CB
|
D:ASP232
|
3.6
|
25.4
|
1.0
|
|
OD1
|
D:ASP124
|
3.6
|
29.2
|
1.0
|
|
O11
|
D:O93403
|
3.9
|
31.6
|
1.0
|
|
NE2
|
D:HIS101
|
4.2
|
30.1
|
1.0
|
|
C09
|
D:O93403
|
4.2
|
29.1
|
1.0
|
|
CD2
|
D:HIS101
|
4.2
|
26.5
|
1.0
|
|
OD1
|
D:ASP232
|
4.4
|
26.1
|
1.0
|
|
O
|
D:HIS141
|
4.4
|
30.7
|
1.0
|
|
CB
|
D:ASP124
|
4.4
|
25.6
|
1.0
|
|
CB
|
D:ASP128
|
4.5
|
24.9
|
1.0
|
|
NE1
|
D:TRP122
|
4.5
|
29.0
|
1.0
|
|
CZ2
|
D:TRP122
|
4.6
|
29.4
|
1.0
|
|
CG
|
D:GLU277
|
4.8
|
27.7
|
1.0
|
|
ND1
|
D:HIS126
|
4.8
|
25.1
|
1.0
|
|
OD2
|
D:ASP234
|
4.9
|
29.9
|
1.0
|
|
CE2
|
D:TRP122
|
4.9
|
27.5
|
1.0
|
|
OE2
|
D:GLU277
|
4.9
|
31.2
|
1.0
|
|
CA
|
D:ASP232
|
4.9
|
26.9
|
1.0
|
|
CA
|
D:HIS101
|
5.0
|
26.5
|
1.0
|
|
Manganese binding site 9 out
of 12 in 8aup
Go back to
Manganese Binding Sites List in 8aup
Manganese binding site 9 out
of 12 in the Structure of HARG1 with A Novel Inhibitor.
 Mono view
 Stereo pair view
|
|
A full contact list of Manganese with other atoms in the Mn binding
site number 9 of Structure of HARG1 with A Novel Inhibitor. within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Mn401
b:35.5
occ:1.00
|
O12
|
E:O93403
|
1.6
|
38.4
|
1.0
|
|
OD1
|
E:ASP124
|
2.2
|
33.7
|
1.0
|
|
OD2
|
E:ASP234
|
2.3
|
37.1
|
1.0
|
|
OD1
|
E:ASP234
|
2.3
|
37.7
|
1.0
|
|
OD2
|
E:ASP232
|
2.6
|
36.3
|
1.0
|
|
ND1
|
E:HIS126
|
2.6
|
38.5
|
1.0
|
|
CG
|
E:ASP234
|
2.7
|
37.0
|
1.0
|
|
B10
|
E:O93403
|
2.9
|
40.5
|
1.0
|
|
CG
|
E:ASP124
|
3.0
|
36.5
|
1.0
|
|
CG
|
E:ASP232
|
3.1
|
36.4
|
1.0
|
|
OD2
|
E:ASP124
|
3.2
|
34.2
|
1.0
|
|
O11
|
E:O93403
|
3.2
|
42.3
|
1.0
|
|
MN
|
E:MN402
|
3.3
|
41.7
|
1.0
|
|
CE1
|
E:HIS126
|
3.4
|
38.8
|
1.0
|
|
OD1
|
E:ASP232
|
3.6
|
38.8
|
1.0
|
|
CG
|
E:HIS126
|
3.8
|
39.3
|
1.0
|
|
O13
|
E:O93403
|
3.8
|
39.8
|
1.0
|
|
CB
|
E:ASP232
|
4.0
|
34.3
|
1.0
|
|
N
|
E:HIS126
|
4.1
|
32.8
|
1.0
|
|
N
|
E:ALA125
|
4.1
|
34.7
|
1.0
|
|
CB
|
E:HIS126
|
4.2
|
38.0
|
1.0
|
|
C09
|
E:O93403
|
4.2
|
41.4
|
1.0
|
|
CB
|
E:ASP234
|
4.2
|
37.1
|
1.0
|
|
C08
|
E:O93403
|
4.3
|
43.9
|
1.0
|
|
CB
|
E:ASP124
|
4.5
|
36.8
|
1.0
|
|
CB
|
E:ALA125
|
4.5
|
34.5
|
1.0
|
|
O
|
E:HOH515
|
4.5
|
37.9
|
1.0
|
|
NE2
|
E:HIS126
|
4.6
|
40.4
|
1.0
|
|
CA
|
E:ALA125
|
4.7
|
34.7
|
1.0
|
|
CA
|
E:HIS126
|
4.7
|
37.5
|
1.0
|
|
OD1
|
E:ASP128
|
4.7
|
44.5
|
1.0
|
|
C
|
E:ALA125
|
4.8
|
33.4
|
1.0
|
|
CD2
|
E:HIS126
|
4.8
|
37.6
|
1.0
|
|
CA
|
E:ASP124
|
4.9
|
37.0
|
1.0
|
|
C
|
E:ASP124
|
5.0
|
31.1
|
1.0
|
|
Manganese binding site 10 out
of 12 in 8aup
Go back to
Manganese Binding Sites List in 8aup
Manganese binding site 10 out
of 12 in the Structure of HARG1 with A Novel Inhibitor.
 Mono view
 Stereo pair view
|
|
A full contact list of Manganese with other atoms in the Mn binding
site number 10 of Structure of HARG1 with A Novel Inhibitor. within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Mn402
b:41.7
occ:1.00
|
O13
|
E:O93403
|
1.8
|
39.8
|
1.0
|
|
OD2
|
E:ASP124
|
1.9
|
34.2
|
1.0
|
|
OD2
|
E:ASP128
|
2.1
|
40.3
|
1.0
|
|
OD2
|
E:ASP232
|
2.3
|
36.3
|
1.0
|
|
ND1
|
E:HIS101
|
2.4
|
43.1
|
1.0
|
|
O12
|
E:O93403
|
2.8
|
38.4
|
1.0
|
|
B10
|
E:O93403
|
2.8
|
40.5
|
1.0
|
|
CG
|
E:ASP124
|
3.0
|
36.5
|
1.0
|
|
CG
|
E:ASP128
|
3.1
|
39.4
|
1.0
|
|
CG
|
E:ASP232
|
3.3
|
36.4
|
1.0
|
|
OD1
|
E:ASP128
|
3.3
|
44.5
|
1.0
|
|
CG
|
E:HIS101
|
3.3
|
43.1
|
1.0
|
|
MN
|
E:MN401
|
3.3
|
35.5
|
1.0
|
|
CE1
|
E:HIS101
|
3.4
|
39.3
|
1.0
|
|
CB
|
E:HIS101
|
3.5
|
43.4
|
1.0
|
|
OD1
|
E:ASP124
|
3.5
|
33.7
|
1.0
|
|
CB
|
E:ASP232
|
3.6
|
34.3
|
1.0
|
|
O11
|
E:O93403
|
3.9
|
42.3
|
1.0
|
|
C09
|
E:O93403
|
4.0
|
41.4
|
1.0
|
|
O
|
E:HIS141
|
4.2
|
42.8
|
1.0
|
|
NE1
|
E:TRP122
|
4.3
|
35.7
|
1.0
|
|
CB
|
E:ASP124
|
4.3
|
36.8
|
1.0
|
|
OD1
|
E:ASP232
|
4.4
|
38.8
|
1.0
|
|
CB
|
E:ASP128
|
4.5
|
39.0
|
1.0
|
|
NE2
|
E:HIS101
|
4.5
|
39.9
|
1.0
|
|
CD2
|
E:HIS101
|
4.5
|
40.6
|
1.0
|
|
CZ2
|
E:TRP122
|
4.7
|
36.4
|
1.0
|
|
CE2
|
E:TRP122
|
4.8
|
36.5
|
1.0
|
|
CG
|
E:GLU277
|
4.9
|
41.6
|
1.0
|
|
Reference:
B.Borek,
J.Nowicka,
A.Gzik,
M.Dziegielewski,
K.Jedrzejczak,
J.Brzezinska,
M.Grzybowski,
P.Stanczak,
P.Pomper,
A.Zagozdzon,
T.Rejczak,
K.Matyszewski,
A.Golebiowski,
J.Olczak,
K.Lisiecki,
M.Tyszkiewicz,
M.Kania,
S.Piasecka,
A.Cabaj,
P.Dera,
K.Mulewski,
J.Chrzanowski,
D.Kusmirek,
E.Sobolewska,
M.Magdycz,
L.Mucha,
M.Masnyk,
J.Golab,
M.Nowotny,
E.Nowak,
A.Napiorkowska-Gromadzka,
S.Pikul,
R.Jazwiec,
K.Dzwonek,
P.Dobrzanski,
M.Meyring,
K.Skowronek,
P.Iwanowski,
Z.Zaslona,
R.Blaszczyk.
Arginase 1/2 Inhibitor Oatd-02: From Discovery to First-in-Man Setup in Cancer Immunotherapy Mol.Cancer Ther. 2023.
ISSN: ESSN 1538-8514
DOI: 10.1158/1535-7163.MCT-22-0721
Page generated: Sun Oct 6 11:19:19 2024
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