Manganese in PDB 6v7e: Human ARGINASE1 Complexed with Bicyclic Inhibitor Compound 12
Enzymatic activity of Human ARGINASE1 Complexed with Bicyclic Inhibitor Compound 12
All present enzymatic activity of Human ARGINASE1 Complexed with Bicyclic Inhibitor Compound 12:
3.5.3.1;
Protein crystallography data
The structure of Human ARGINASE1 Complexed with Bicyclic Inhibitor Compound 12, PDB code: 6v7e
was solved by
R.L.Palte,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
71.62 /
1.99
|
|
Space group
|
P 1 21 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
53.720,
286.490,
67.120,
90.00,
90.03,
90.00
|
|
R / Rfree (%)
|
21.4 /
24.9
|
Manganese Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Manganese atom in the Human ARGINASE1 Complexed with Bicyclic Inhibitor Compound 12
(pdb code 6v7e). This binding sites where shown within
5.0 Angstroms radius around Manganese atom.
In total 12 binding sites of Manganese where determined in the
Human ARGINASE1 Complexed with Bicyclic Inhibitor Compound 12, PDB code: 6v7e:
Jump to Manganese binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Manganese binding site 1 out
of 12 in 6v7e
Go back to
Manganese Binding Sites List in 6v7e
Manganese binding site 1 out
of 12 in the Human ARGINASE1 Complexed with Bicyclic Inhibitor Compound 12
 Mono view
 Stereo pair view
|
|
A full contact list of Manganese with other atoms in the Mn binding
site number 1 of Human ARGINASE1 Complexed with Bicyclic Inhibitor Compound 12 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mn1001
b:15.0
occ:1.00
|
O4
|
A:QRA1003
|
2.1
|
15.2
|
1.0
|
|
ND1
|
A:HIS101
|
2.1
|
19.8
|
1.0
|
|
OD2
|
A:ASP232
|
2.2
|
10.8
|
1.0
|
|
OD2
|
A:ASP128
|
2.2
|
15.7
|
1.0
|
|
OD2
|
A:ASP124
|
2.3
|
18.5
|
1.0
|
|
O2
|
A:QRA1003
|
2.3
|
18.3
|
1.0
|
|
B
|
A:QRA1003
|
2.8
|
17.1
|
1.0
|
|
CG
|
A:HIS101
|
3.1
|
18.4
|
1.0
|
|
CG
|
A:ASP128
|
3.1
|
13.2
|
1.0
|
|
CE1
|
A:HIS101
|
3.2
|
18.8
|
1.0
|
|
CG
|
A:ASP232
|
3.2
|
17.0
|
1.0
|
|
CG
|
A:ASP124
|
3.2
|
18.5
|
1.0
|
|
CB
|
A:HIS101
|
3.4
|
15.2
|
1.0
|
|
MN
|
A:MN1002
|
3.4
|
17.6
|
1.0
|
|
OD1
|
A:ASP128
|
3.4
|
14.2
|
1.0
|
|
OD1
|
A:ASP124
|
3.4
|
18.5
|
1.0
|
|
CB
|
A:ASP232
|
3.6
|
14.1
|
1.0
|
|
O3
|
A:QRA1003
|
3.7
|
15.4
|
1.0
|
|
C11
|
A:QRA1003
|
4.0
|
16.0
|
1.0
|
|
CD2
|
A:HIS101
|
4.3
|
19.3
|
1.0
|
|
NE2
|
A:HIS101
|
4.3
|
18.8
|
1.0
|
|
OD1
|
A:ASP232
|
4.3
|
15.5
|
1.0
|
|
NE1
|
A:TRP122
|
4.4
|
17.8
|
1.0
|
|
O
|
A:HIS141
|
4.4
|
16.7
|
1.0
|
|
CB
|
A:ASP128
|
4.5
|
10.5
|
1.0
|
|
CB
|
A:ASP124
|
4.6
|
17.4
|
1.0
|
|
CZ2
|
A:TRP122
|
4.7
|
18.9
|
1.0
|
|
CG
|
A:GLU277
|
4.7
|
18.0
|
1.0
|
|
OE2
|
A:GLU277
|
4.8
|
18.3
|
1.0
|
|
CA
|
A:HIS101
|
4.9
|
14.5
|
1.0
|
|
CE2
|
A:TRP122
|
4.9
|
19.3
|
1.0
|
|
OD1
|
A:ASP234
|
5.0
|
11.1
|
1.0
|
|
Manganese binding site 2 out
of 12 in 6v7e
Go back to
Manganese Binding Sites List in 6v7e
Manganese binding site 2 out
of 12 in the Human ARGINASE1 Complexed with Bicyclic Inhibitor Compound 12
 Mono view
 Stereo pair view
|
|
A full contact list of Manganese with other atoms in the Mn binding
site number 2 of Human ARGINASE1 Complexed with Bicyclic Inhibitor Compound 12 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mn1002
b:17.6
occ:1.00
|
O2
|
A:QRA1003
|
2.0
|
18.3
|
1.0
|
|
OD1
|
A:ASP124
|
2.1
|
18.5
|
1.0
|
|
ND1
|
A:HIS126
|
2.2
|
17.1
|
1.0
|
|
OD2
|
A:ASP234
|
2.3
|
18.1
|
1.0
|
|
OD1
|
A:ASP234
|
2.3
|
11.1
|
1.0
|
|
OD2
|
A:ASP232
|
2.5
|
10.8
|
1.0
|
|
CG
|
A:ASP234
|
2.6
|
11.8
|
1.0
|
|
O3
|
A:QRA1003
|
3.1
|
15.4
|
1.0
|
|
CE1
|
A:HIS126
|
3.1
|
16.3
|
1.0
|
|
CG
|
A:ASP124
|
3.1
|
18.5
|
1.0
|
|
B
|
A:QRA1003
|
3.1
|
17.1
|
1.0
|
|
CG
|
A:ASP232
|
3.3
|
17.0
|
1.0
|
|
CG
|
A:HIS126
|
3.3
|
15.6
|
1.0
|
|
MN
|
A:MN1001
|
3.4
|
15.0
|
1.0
|
|
OD2
|
A:ASP124
|
3.5
|
18.5
|
1.0
|
|
CB
|
A:HIS126
|
3.7
|
12.3
|
1.0
|
|
OD1
|
A:ASP232
|
3.8
|
15.5
|
1.0
|
|
N
|
A:HIS126
|
3.9
|
11.7
|
1.0
|
|
O4
|
A:QRA1003
|
3.9
|
15.2
|
1.0
|
|
OG1
|
A:THR246
|
4.1
|
12.0
|
1.0
|
|
CB
|
A:ASP234
|
4.1
|
12.5
|
1.0
|
|
N
|
A:ALA125
|
4.1
|
13.4
|
1.0
|
|
CB
|
A:ASP232
|
4.2
|
14.1
|
1.0
|
|
NE2
|
A:HIS126
|
4.3
|
16.1
|
1.0
|
|
C11
|
A:QRA1003
|
4.4
|
16.0
|
1.0
|
|
C10
|
A:QRA1003
|
4.4
|
17.9
|
1.0
|
|
CD2
|
A:HIS126
|
4.4
|
16.4
|
1.0
|
|
CA
|
A:HIS126
|
4.4
|
11.9
|
1.0
|
|
CB
|
A:ASP124
|
4.4
|
17.4
|
1.0
|
|
OD1
|
A:ASP128
|
4.5
|
14.2
|
1.0
|
|
CB
|
A:ALA125
|
4.6
|
14.5
|
1.0
|
|
C
|
A:ALA125
|
4.7
|
17.2
|
1.0
|
|
CA
|
A:ALA125
|
4.8
|
13.8
|
1.0
|
|
O
|
A:HOH1124
|
4.8
|
21.1
|
1.0
|
|
OD2
|
A:ASP128
|
4.8
|
15.7
|
1.0
|
|
CA
|
A:ASP124
|
4.8
|
15.6
|
1.0
|
|
C
|
A:ASP124
|
5.0
|
17.3
|
1.0
|
|
Manganese binding site 3 out
of 12 in 6v7e
Go back to
Manganese Binding Sites List in 6v7e
Manganese binding site 3 out
of 12 in the Human ARGINASE1 Complexed with Bicyclic Inhibitor Compound 12
 Mono view
 Stereo pair view
|
|
A full contact list of Manganese with other atoms in the Mn binding
site number 3 of Human ARGINASE1 Complexed with Bicyclic Inhibitor Compound 12 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Mn1001
b:17.9
occ:1.00
|
ND1
|
B:HIS101
|
2.1
|
16.6
|
1.0
|
|
OD2
|
B:ASP124
|
2.2
|
25.9
|
1.0
|
|
OD2
|
B:ASP128
|
2.2
|
18.9
|
1.0
|
|
OD2
|
B:ASP232
|
2.3
|
25.4
|
1.0
|
|
O2
|
B:QRA1003
|
2.4
|
12.8
|
1.0
|
|
O4
|
B:QRA1003
|
2.4
|
18.5
|
1.0
|
|
CG
|
B:HIS101
|
3.0
|
16.0
|
1.0
|
|
CE1
|
B:HIS101
|
3.0
|
16.0
|
1.0
|
|
B
|
B:QRA1003
|
3.1
|
18.9
|
1.0
|
|
CG
|
B:ASP124
|
3.1
|
16.8
|
1.0
|
|
CG
|
B:ASP128
|
3.1
|
15.6
|
1.0
|
|
CG
|
B:ASP232
|
3.2
|
20.4
|
1.0
|
|
CB
|
B:HIS101
|
3.4
|
13.3
|
1.0
|
|
OD1
|
B:ASP128
|
3.4
|
16.4
|
1.0
|
|
MN
|
B:MN1002
|
3.4
|
16.3
|
1.0
|
|
OD1
|
B:ASP124
|
3.4
|
15.7
|
1.0
|
|
CB
|
B:ASP232
|
3.6
|
15.7
|
1.0
|
|
O3
|
B:QRA1003
|
3.9
|
22.6
|
1.0
|
|
NE2
|
B:HIS101
|
4.2
|
16.5
|
1.0
|
|
CD2
|
B:HIS101
|
4.2
|
16.9
|
1.0
|
|
C11
|
B:QRA1003
|
4.2
|
22.4
|
1.0
|
|
NE1
|
B:TRP122
|
4.3
|
16.1
|
1.0
|
|
OD1
|
B:ASP232
|
4.4
|
21.0
|
1.0
|
|
O
|
B:HIS141
|
4.4
|
15.1
|
1.0
|
|
CB
|
B:ASP124
|
4.5
|
16.2
|
1.0
|
|
CZ2
|
B:TRP122
|
4.5
|
16.5
|
1.0
|
|
CB
|
B:ASP128
|
4.5
|
17.7
|
1.0
|
|
CE2
|
B:TRP122
|
4.7
|
17.5
|
1.0
|
|
CG
|
B:GLU277
|
4.8
|
18.8
|
1.0
|
|
OE2
|
B:GLU277
|
4.9
|
16.0
|
1.0
|
|
CA
|
B:HIS101
|
4.9
|
13.3
|
1.0
|
|
CA
|
B:ASP232
|
4.9
|
14.7
|
1.0
|
|
Manganese binding site 4 out
of 12 in 6v7e
Go back to
Manganese Binding Sites List in 6v7e
Manganese binding site 4 out
of 12 in the Human ARGINASE1 Complexed with Bicyclic Inhibitor Compound 12
 Mono view
 Stereo pair view
|
|
A full contact list of Manganese with other atoms in the Mn binding
site number 4 of Human ARGINASE1 Complexed with Bicyclic Inhibitor Compound 12 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Mn1002
b:16.3
occ:1.00
|
OD1
|
B:ASP124
|
2.1
|
15.7
|
1.0
|
|
O2
|
B:QRA1003
|
2.1
|
12.8
|
1.0
|
|
OD2
|
B:ASP234
|
2.2
|
18.2
|
1.0
|
|
OD2
|
B:ASP232
|
2.3
|
25.4
|
1.0
|
|
ND1
|
B:HIS126
|
2.4
|
17.4
|
1.0
|
|
OD1
|
B:ASP234
|
2.4
|
16.3
|
1.0
|
|
CG
|
B:ASP234
|
2.7
|
18.4
|
1.0
|
|
O3
|
B:QRA1003
|
2.9
|
22.6
|
1.0
|
|
B
|
B:QRA1003
|
3.1
|
18.9
|
1.0
|
|
CG
|
B:ASP124
|
3.1
|
16.8
|
1.0
|
|
CG
|
B:ASP232
|
3.2
|
20.4
|
1.0
|
|
CE1
|
B:HIS126
|
3.2
|
16.4
|
1.0
|
|
MN
|
B:MN1001
|
3.4
|
17.9
|
1.0
|
|
OD2
|
B:ASP124
|
3.5
|
25.9
|
1.0
|
|
CG
|
B:HIS126
|
3.5
|
16.5
|
1.0
|
|
OD1
|
B:ASP232
|
3.7
|
21.0
|
1.0
|
|
O4
|
B:QRA1003
|
3.9
|
18.5
|
1.0
|
|
CB
|
B:HIS126
|
3.9
|
13.5
|
1.0
|
|
N
|
B:HIS126
|
4.0
|
14.0
|
1.0
|
|
N
|
B:ALA125
|
4.1
|
13.8
|
1.0
|
|
OG1
|
B:THR246
|
4.1
|
18.0
|
1.0
|
|
CB
|
B:ASP232
|
4.1
|
15.7
|
1.0
|
|
CB
|
B:ASP234
|
4.2
|
15.8
|
1.0
|
|
C11
|
B:QRA1003
|
4.3
|
22.4
|
1.0
|
|
C10
|
B:QRA1003
|
4.3
|
22.8
|
1.0
|
|
CB
|
B:ASP124
|
4.4
|
16.2
|
1.0
|
|
NE2
|
B:HIS126
|
4.4
|
16.8
|
1.0
|
|
OD1
|
B:ASP128
|
4.4
|
16.4
|
1.0
|
|
CD2
|
B:HIS126
|
4.6
|
17.4
|
1.0
|
|
CA
|
B:HIS126
|
4.6
|
13.5
|
1.0
|
|
O
|
B:HOH1136
|
4.7
|
22.0
|
1.0
|
|
CB
|
B:ALA125
|
4.7
|
15.2
|
1.0
|
|
CA
|
B:ASP124
|
4.8
|
14.3
|
1.0
|
|
CA
|
B:ALA125
|
4.8
|
14.0
|
1.0
|
|
C
|
B:ALA125
|
4.9
|
16.9
|
1.0
|
|
OD2
|
B:ASP128
|
4.9
|
18.9
|
1.0
|
|
C
|
B:ASP124
|
4.9
|
16.7
|
1.0
|
|
Manganese binding site 5 out
of 12 in 6v7e
Go back to
Manganese Binding Sites List in 6v7e
Manganese binding site 5 out
of 12 in the Human ARGINASE1 Complexed with Bicyclic Inhibitor Compound 12
 Mono view
 Stereo pair view
|
|
A full contact list of Manganese with other atoms in the Mn binding
site number 5 of Human ARGINASE1 Complexed with Bicyclic Inhibitor Compound 12 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Mn1001
b:15.7
occ:1.00
|
OD2
|
C:ASP128
|
2.1
|
12.9
|
1.0
|
|
OD2
|
C:ASP232
|
2.2
|
19.5
|
1.0
|
|
O2
|
C:QRA1003
|
2.2
|
20.9
|
1.0
|
|
OD2
|
C:ASP124
|
2.2
|
17.7
|
1.0
|
|
ND1
|
C:HIS101
|
2.3
|
19.5
|
1.0
|
|
O4
|
C:QRA1003
|
2.5
|
17.5
|
1.0
|
|
B
|
C:QRA1003
|
2.9
|
19.5
|
1.0
|
|
CG
|
C:ASP128
|
3.1
|
14.4
|
1.0
|
|
CG
|
C:ASP124
|
3.1
|
17.9
|
1.0
|
|
CG
|
C:ASP232
|
3.2
|
19.6
|
1.0
|
|
CG
|
C:HIS101
|
3.2
|
17.8
|
1.0
|
|
OD1
|
C:ASP128
|
3.3
|
14.6
|
1.0
|
|
OD1
|
C:ASP124
|
3.3
|
17.7
|
1.0
|
|
CE1
|
C:HIS101
|
3.4
|
18.1
|
1.0
|
|
CB
|
C:HIS101
|
3.4
|
15.3
|
1.0
|
|
MN
|
C:MN1002
|
3.4
|
16.8
|
1.0
|
|
CB
|
C:ASP232
|
3.5
|
11.3
|
1.0
|
|
O3
|
C:QRA1003
|
3.8
|
19.2
|
1.0
|
|
C11
|
C:QRA1003
|
4.1
|
14.6
|
1.0
|
|
OD1
|
C:ASP232
|
4.3
|
17.9
|
1.0
|
|
NE1
|
C:TRP122
|
4.3
|
15.1
|
1.0
|
|
CD2
|
C:HIS101
|
4.4
|
19.1
|
1.0
|
|
O
|
C:HIS141
|
4.4
|
15.6
|
1.0
|
|
CB
|
C:ASP128
|
4.4
|
12.5
|
1.0
|
|
CB
|
C:ASP124
|
4.5
|
13.8
|
1.0
|
|
NE2
|
C:HIS101
|
4.5
|
18.1
|
1.0
|
|
CZ2
|
C:TRP122
|
4.6
|
16.2
|
1.0
|
|
CG
|
C:GLU277
|
4.8
|
14.9
|
1.0
|
|
OD1
|
C:ASP234
|
4.8
|
17.3
|
1.0
|
|
CE2
|
C:TRP122
|
4.8
|
16.6
|
1.0
|
|
OE2
|
C:GLU277
|
4.9
|
22.5
|
1.0
|
|
CA
|
C:HIS101
|
4.9
|
15.0
|
1.0
|
|
OD2
|
C:ASP234
|
4.9
|
23.9
|
1.0
|
|
CA
|
C:ASP232
|
5.0
|
10.8
|
1.0
|
|
Manganese binding site 6 out
of 12 in 6v7e
Go back to
Manganese Binding Sites List in 6v7e
Manganese binding site 6 out
of 12 in the Human ARGINASE1 Complexed with Bicyclic Inhibitor Compound 12
 Mono view
 Stereo pair view
|
|
A full contact list of Manganese with other atoms in the Mn binding
site number 6 of Human ARGINASE1 Complexed with Bicyclic Inhibitor Compound 12 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Mn1002
b:16.8
occ:1.00
|
OD1
|
C:ASP124
|
2.1
|
17.7
|
1.0
|
|
OD2
|
C:ASP234
|
2.2
|
23.9
|
1.0
|
|
O2
|
C:QRA1003
|
2.2
|
20.9
|
1.0
|
|
OD1
|
C:ASP234
|
2.2
|
17.3
|
1.0
|
|
ND1
|
C:HIS126
|
2.3
|
12.5
|
1.0
|
|
OD2
|
C:ASP232
|
2.5
|
19.5
|
1.0
|
|
CG
|
C:ASP234
|
2.5
|
17.9
|
1.0
|
|
O3
|
C:QRA1003
|
3.0
|
19.2
|
1.0
|
|
CE1
|
C:HIS126
|
3.0
|
10.9
|
1.0
|
|
CG
|
C:ASP124
|
3.1
|
17.9
|
1.0
|
|
B
|
C:QRA1003
|
3.2
|
19.5
|
1.0
|
|
CG
|
C:ASP232
|
3.3
|
19.6
|
1.0
|
|
MN
|
C:MN1001
|
3.4
|
15.7
|
1.0
|
|
CG
|
C:HIS126
|
3.4
|
11.8
|
1.0
|
|
OD2
|
C:ASP124
|
3.6
|
17.7
|
1.0
|
|
OD1
|
C:ASP232
|
3.8
|
17.9
|
1.0
|
|
CB
|
C:HIS126
|
3.9
|
9.7
|
1.0
|
|
CB
|
C:ASP234
|
4.0
|
12.8
|
1.0
|
|
N
|
C:HIS126
|
4.0
|
12.3
|
1.0
|
|
OG1
|
C:THR246
|
4.1
|
17.9
|
1.0
|
|
O4
|
C:QRA1003
|
4.1
|
17.5
|
1.0
|
|
N
|
C:ALA125
|
4.1
|
15.3
|
1.0
|
|
CB
|
C:ASP232
|
4.3
|
11.3
|
1.0
|
|
NE2
|
C:HIS126
|
4.3
|
11.8
|
1.0
|
|
C10
|
C:QRA1003
|
4.3
|
14.6
|
1.0
|
|
C11
|
C:QRA1003
|
4.3
|
14.6
|
1.0
|
|
CB
|
C:ASP124
|
4.4
|
13.8
|
1.0
|
|
CD2
|
C:HIS126
|
4.5
|
12.3
|
1.0
|
|
OD1
|
C:ASP128
|
4.5
|
14.6
|
1.0
|
|
CB
|
C:ALA125
|
4.6
|
16.7
|
1.0
|
|
CA
|
C:HIS126
|
4.6
|
10.5
|
1.0
|
|
CA
|
C:ALA125
|
4.7
|
15.4
|
1.0
|
|
CA
|
C:ASP124
|
4.8
|
12.8
|
1.0
|
|
O
|
C:HOH1118
|
4.8
|
20.0
|
1.0
|
|
C
|
C:ALA125
|
4.8
|
17.1
|
1.0
|
|
OD2
|
C:ASP128
|
4.9
|
12.9
|
1.0
|
|
C
|
C:ASP124
|
4.9
|
18.1
|
1.0
|
|
CA
|
C:ASP234
|
4.9
|
11.5
|
1.0
|
|
O
|
C:THR246
|
4.9
|
19.4
|
1.0
|
|
Manganese binding site 7 out
of 12 in 6v7e
Go back to
Manganese Binding Sites List in 6v7e
Manganese binding site 7 out
of 12 in the Human ARGINASE1 Complexed with Bicyclic Inhibitor Compound 12
 Mono view
 Stereo pair view
|
|
A full contact list of Manganese with other atoms in the Mn binding
site number 7 of Human ARGINASE1 Complexed with Bicyclic Inhibitor Compound 12 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Mn1001
b:16.7
occ:1.00
|
ND1
|
D:HIS101
|
2.1
|
14.8
|
1.0
|
|
OD2
|
D:ASP124
|
2.2
|
18.9
|
1.0
|
|
OD2
|
D:ASP128
|
2.2
|
28.7
|
1.0
|
|
OD2
|
D:ASP232
|
2.3
|
14.0
|
1.0
|
|
O4
|
D:QRA1003
|
2.3
|
16.8
|
1.0
|
|
O2
|
D:QRA1003
|
2.3
|
17.2
|
1.0
|
|
B
|
D:QRA1003
|
2.9
|
19.6
|
1.0
|
|
CE1
|
D:HIS101
|
3.0
|
15.1
|
1.0
|
|
CG
|
D:HIS101
|
3.1
|
14.1
|
1.0
|
|
CG
|
D:ASP124
|
3.1
|
16.7
|
1.0
|
|
CG
|
D:ASP128
|
3.2
|
22.0
|
1.0
|
|
CG
|
D:ASP232
|
3.2
|
15.6
|
1.0
|
|
CB
|
D:HIS101
|
3.4
|
11.5
|
1.0
|
|
OD1
|
D:ASP128
|
3.4
|
19.3
|
1.0
|
|
MN
|
D:MN1002
|
3.4
|
18.9
|
1.0
|
|
OD1
|
D:ASP124
|
3.5
|
15.4
|
1.0
|
|
CB
|
D:ASP232
|
3.5
|
14.1
|
1.0
|
|
O3
|
D:QRA1003
|
3.7
|
22.1
|
1.0
|
|
C11
|
D:QRA1003
|
4.1
|
21.1
|
1.0
|
|
NE2
|
D:HIS101
|
4.2
|
15.7
|
1.0
|
|
CD2
|
D:HIS101
|
4.2
|
15.8
|
1.0
|
|
OD1
|
D:ASP232
|
4.3
|
20.3
|
1.0
|
|
NE1
|
D:TRP122
|
4.3
|
16.3
|
1.0
|
|
O
|
D:HIS141
|
4.4
|
19.0
|
1.0
|
|
CB
|
D:ASP124
|
4.5
|
13.1
|
1.0
|
|
CB
|
D:ASP128
|
4.5
|
19.1
|
1.0
|
|
CZ2
|
D:TRP122
|
4.7
|
16.8
|
1.0
|
|
CG
|
D:GLU277
|
4.8
|
25.0
|
1.0
|
|
CE2
|
D:TRP122
|
4.8
|
17.8
|
1.0
|
|
CA
|
D:ASP232
|
4.9
|
13.0
|
1.0
|
|
OD2
|
D:ASP234
|
4.9
|
27.5
|
1.0
|
|
CA
|
D:HIS101
|
4.9
|
12.1
|
1.0
|
|
OE2
|
D:GLU277
|
5.0
|
30.9
|
1.0
|
|
Manganese binding site 8 out
of 12 in 6v7e
Go back to
Manganese Binding Sites List in 6v7e
Manganese binding site 8 out
of 12 in the Human ARGINASE1 Complexed with Bicyclic Inhibitor Compound 12
 Mono view
 Stereo pair view
|
|
A full contact list of Manganese with other atoms in the Mn binding
site number 8 of Human ARGINASE1 Complexed with Bicyclic Inhibitor Compound 12 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Mn1002
b:18.9
occ:1.00
|
O2
|
D:QRA1003
|
2.0
|
17.2
|
1.0
|
|
OD2
|
D:ASP234
|
2.1
|
27.5
|
1.0
|
|
OD1
|
D:ASP124
|
2.2
|
15.4
|
1.0
|
|
ND1
|
D:HIS126
|
2.2
|
18.1
|
1.0
|
|
OD2
|
D:ASP232
|
2.3
|
14.0
|
1.0
|
|
OD1
|
D:ASP234
|
2.4
|
21.7
|
1.0
|
|
CG
|
D:ASP234
|
2.6
|
22.6
|
1.0
|
|
O3
|
D:QRA1003
|
2.7
|
22.1
|
1.0
|
|
B
|
D:QRA1003
|
2.9
|
19.6
|
1.0
|
|
CE1
|
D:HIS126
|
3.1
|
17.1
|
1.0
|
|
CG
|
D:ASP124
|
3.2
|
16.7
|
1.0
|
|
CG
|
D:ASP232
|
3.2
|
15.6
|
1.0
|
|
CG
|
D:HIS126
|
3.4
|
16.7
|
1.0
|
|
MN
|
D:MN1001
|
3.4
|
16.7
|
1.0
|
|
OD2
|
D:ASP124
|
3.6
|
18.9
|
1.0
|
|
OD1
|
D:ASP232
|
3.7
|
20.3
|
1.0
|
|
CB
|
D:HIS126
|
3.8
|
13.3
|
1.0
|
|
O4
|
D:QRA1003
|
3.8
|
16.8
|
1.0
|
|
OG1
|
D:THR246
|
3.9
|
19.3
|
1.0
|
|
N
|
D:HIS126
|
4.0
|
14.5
|
1.0
|
|
CB
|
D:ASP234
|
4.1
|
14.9
|
1.0
|
|
C11
|
D:QRA1003
|
4.1
|
21.1
|
1.0
|
|
C10
|
D:QRA1003
|
4.2
|
19.6
|
1.0
|
|
N
|
D:ALA125
|
4.2
|
14.5
|
1.0
|
|
CB
|
D:ASP232
|
4.2
|
14.1
|
1.0
|
|
NE2
|
D:HIS126
|
4.3
|
17.6
|
1.0
|
|
CD2
|
D:HIS126
|
4.4
|
18.1
|
1.0
|
|
CB
|
D:ASP124
|
4.5
|
13.1
|
1.0
|
|
CA
|
D:HIS126
|
4.5
|
13.8
|
1.0
|
|
OD1
|
D:ASP128
|
4.6
|
19.3
|
1.0
|
|
CB
|
D:ALA125
|
4.6
|
14.7
|
1.0
|
|
O
|
D:HOH1142
|
4.6
|
20.4
|
1.0
|
|
C
|
D:ALA125
|
4.8
|
18.2
|
1.0
|
|
CA
|
D:ALA125
|
4.8
|
14.2
|
1.0
|
|
CA
|
D:ASP124
|
4.8
|
12.6
|
1.0
|
|
O
|
D:THR246
|
4.9
|
23.0
|
1.0
|
|
C
|
D:ASP124
|
5.0
|
17.2
|
1.0
|
|
Manganese binding site 9 out
of 12 in 6v7e
Go back to
Manganese Binding Sites List in 6v7e
Manganese binding site 9 out
of 12 in the Human ARGINASE1 Complexed with Bicyclic Inhibitor Compound 12
 Mono view
 Stereo pair view
|
|
A full contact list of Manganese with other atoms in the Mn binding
site number 9 of Human ARGINASE1 Complexed with Bicyclic Inhibitor Compound 12 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Mn1001
b:20.0
occ:1.00
|
OD2
|
E:ASP124
|
2.0
|
12.2
|
1.0
|
|
OD2
|
E:ASP128
|
2.0
|
21.7
|
1.0
|
|
ND1
|
E:HIS101
|
2.1
|
19.5
|
1.0
|
|
O4
|
E:QRA1003
|
2.3
|
32.6
|
1.0
|
|
O2
|
E:QRA1003
|
2.4
|
32.2
|
1.0
|
|
OD2
|
E:ASP232
|
2.5
|
23.9
|
1.0
|
|
B
|
E:QRA1003
|
3.0
|
29.1
|
1.0
|
|
CG
|
E:ASP128
|
3.0
|
21.3
|
1.0
|
|
CG
|
E:ASP124
|
3.1
|
19.4
|
1.0
|
|
CG
|
E:HIS101
|
3.1
|
18.1
|
1.0
|
|
CE1
|
E:HIS101
|
3.1
|
18.7
|
1.0
|
|
CG
|
E:ASP232
|
3.3
|
25.4
|
1.0
|
|
CB
|
E:HIS101
|
3.3
|
15.7
|
1.0
|
|
OD1
|
E:ASP128
|
3.4
|
23.8
|
1.0
|
|
OD1
|
E:ASP124
|
3.4
|
18.1
|
1.0
|
|
MN
|
E:MN1002
|
3.5
|
19.2
|
1.0
|
|
CB
|
E:ASP232
|
3.5
|
21.6
|
1.0
|
|
O3
|
E:QRA1003
|
3.9
|
25.9
|
1.0
|
|
NE1
|
E:TRP122
|
4.1
|
20.1
|
1.0
|
|
C11
|
E:QRA1003
|
4.1
|
26.0
|
1.0
|
|
CD2
|
E:HIS101
|
4.2
|
19.2
|
1.0
|
|
NE2
|
E:HIS101
|
4.2
|
19.3
|
1.0
|
|
O
|
E:HIS141
|
4.3
|
24.6
|
1.0
|
|
CB
|
E:ASP128
|
4.3
|
22.1
|
1.0
|
|
CB
|
E:ASP124
|
4.4
|
18.5
|
1.0
|
|
CZ2
|
E:TRP122
|
4.4
|
20.4
|
1.0
|
|
OD1
|
E:ASP232
|
4.5
|
26.6
|
1.0
|
|
CE2
|
E:TRP122
|
4.6
|
21.5
|
1.0
|
|
CA
|
E:HIS101
|
4.8
|
15.9
|
1.0
|
|
CA
|
E:ASP232
|
4.9
|
20.2
|
1.0
|
|
CG
|
E:GLU277
|
5.0
|
27.6
|
1.0
|
|
Manganese binding site 10 out
of 12 in 6v7e
Go back to
Manganese Binding Sites List in 6v7e
Manganese binding site 10 out
of 12 in the Human ARGINASE1 Complexed with Bicyclic Inhibitor Compound 12
 Mono view
 Stereo pair view
|
|
A full contact list of Manganese with other atoms in the Mn binding
site number 10 of Human ARGINASE1 Complexed with Bicyclic Inhibitor Compound 12 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Mn1002
b:19.2
occ:1.00
|
O2
|
E:QRA1003
|
2.0
|
32.2
|
1.0
|
|
OD2
|
E:ASP234
|
2.1
|
22.6
|
1.0
|
|
OD2
|
E:ASP232
|
2.2
|
23.9
|
1.0
|
|
OD1
|
E:ASP124
|
2.2
|
18.1
|
1.0
|
|
OD1
|
E:ASP234
|
2.3
|
17.5
|
1.0
|
|
ND1
|
E:HIS126
|
2.4
|
23.1
|
1.0
|
|
CG
|
E:ASP234
|
2.5
|
19.5
|
1.0
|
|
O3
|
E:QRA1003
|
2.8
|
25.9
|
1.0
|
|
B
|
E:QRA1003
|
3.0
|
29.1
|
1.0
|
|
CG
|
E:ASP232
|
3.1
|
25.4
|
1.0
|
|
CG
|
E:ASP124
|
3.1
|
19.4
|
1.0
|
|
CE1
|
E:HIS126
|
3.3
|
22.6
|
1.0
|
|
MN
|
E:MN1001
|
3.5
|
20.0
|
1.0
|
|
CG
|
E:HIS126
|
3.5
|
21.8
|
1.0
|
|
OD2
|
E:ASP124
|
3.5
|
12.2
|
1.0
|
|
O4
|
E:QRA1003
|
3.8
|
32.6
|
1.0
|
|
OD1
|
E:ASP232
|
3.8
|
26.6
|
1.0
|
|
CB
|
E:HIS126
|
3.8
|
18.5
|
1.0
|
|
CB
|
E:ASP232
|
4.0
|
21.6
|
1.0
|
|
CB
|
E:ASP234
|
4.0
|
16.5
|
1.0
|
|
N
|
E:HIS126
|
4.1
|
17.8
|
1.0
|
|
OG1
|
E:THR246
|
4.1
|
24.6
|
1.0
|
|
N
|
E:ALA125
|
4.2
|
15.2
|
1.0
|
|
C11
|
E:QRA1003
|
4.2
|
26.0
|
1.0
|
|
C10
|
E:QRA1003
|
4.2
|
27.1
|
1.0
|
|
CB
|
E:ASP124
|
4.5
|
18.5
|
1.0
|
|
OD1
|
E:ASP128
|
4.5
|
23.8
|
1.0
|
|
NE2
|
E:HIS126
|
4.5
|
23.2
|
1.0
|
|
CA
|
E:HIS126
|
4.6
|
17.9
|
1.0
|
|
CD2
|
E:HIS126
|
4.6
|
23.3
|
1.0
|
|
CB
|
E:ALA125
|
4.7
|
16.1
|
1.0
|
|
OD2
|
E:ASP128
|
4.8
|
21.7
|
1.0
|
|
CA
|
E:ASP124
|
4.8
|
17.3
|
1.0
|
|
O
|
E:HOH1147
|
4.8
|
27.6
|
1.0
|
|
CA
|
E:ALA125
|
4.8
|
15.4
|
1.0
|
|
C
|
E:ALA125
|
4.9
|
18.9
|
1.0
|
|
O
|
E:THR246
|
4.9
|
23.9
|
1.0
|
|
C
|
E:ASP124
|
5.0
|
18.8
|
1.0
|
|
CA
|
E:ASP234
|
5.0
|
16.1
|
1.0
|
|
Reference:
M.J.Mitcheltree,
D.Li,
A.Achab,
A.Beard,
K.Chakravarthy,
M.Cheng,
H.Cho,
P.Eangoor,
P.Fan,
S.Gathiaka,
H.Y.Kim,
C.A.Lesburg,
T.W.Lyons,
T.A.Martinot,
J.R.Miller,
S.Mcminn,
J.O'neil,
A.Palani,
R.L.Palte,
J.Sauri,
D.L.Sloman,
H.Zhang,
J.N.Cumming,
C.Fischer.
Discovery and Optimization of Rationally Designed Bicyclic Inhibitors of Human Arginase to Enhance Cancer Immunotherapy. Acs Med.Chem.Lett. V. 11 582 2020.
ISSN: ISSN 1948-5875
PubMed: 32292567
DOI: 10.1021/ACSMEDCHEMLETT.0C00058
Page generated: Sun Oct 6 07:20:01 2024
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