Manganese in PDB 6qaf: Crystal Structure of Human Arginase-1 at pH 9.0 in Complex with Cb- 1158/INCB001158
Enzymatic activity of Crystal Structure of Human Arginase-1 at pH 9.0 in Complex with Cb- 1158/INCB001158
All present enzymatic activity of Crystal Structure of Human Arginase-1 at pH 9.0 in Complex with Cb- 1158/INCB001158:
3.5.3.1;
Protein crystallography data
The structure of Crystal Structure of Human Arginase-1 at pH 9.0 in Complex with Cb- 1158/INCB001158, PDB code: 6qaf
was solved by
Y.Grobben,
J.C.M.Uitdehaag,
W.W.A.Tabak,
G.J.R.Zaman,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
51.74 /
1.61
|
Space group
|
P 3
|
Cell size a, b, c (Å), α, β, γ (°)
|
90.130,
90.130,
69.111,
90.00,
90.00,
120.00
|
R / Rfree (%)
|
14.7 /
17.7
|
Other elements in 6qaf:
The structure of Crystal Structure of Human Arginase-1 at pH 9.0 in Complex with Cb- 1158/INCB001158 also contains other interesting chemical elements:
Manganese Binding Sites:
The binding sites of Manganese atom in the Crystal Structure of Human Arginase-1 at pH 9.0 in Complex with Cb- 1158/INCB001158
(pdb code 6qaf). This binding sites where shown within
5.0 Angstroms radius around Manganese atom.
In total 4 binding sites of Manganese where determined in the
Crystal Structure of Human Arginase-1 at pH 9.0 in Complex with Cb- 1158/INCB001158, PDB code: 6qaf:
Jump to Manganese binding site number:
1;
2;
3;
4;
Manganese binding site 1 out
of 4 in 6qaf
Go back to
Manganese Binding Sites List in 6qaf
Manganese binding site 1 out
of 4 in the Crystal Structure of Human Arginase-1 at pH 9.0 in Complex with Cb- 1158/INCB001158
Mono view
Stereo pair view
|
A full contact list of Manganese with other atoms in the Mn binding
site number 1 of Crystal Structure of Human Arginase-1 at pH 9.0 in Complex with Cb- 1158/INCB001158 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mn401
b:17.1
occ:1.00
|
OD2
|
A:ASP128
|
2.1
|
16.7
|
1.0
|
OD2
|
A:ASP124
|
2.2
|
15.1
|
1.0
|
O12
|
A:XC3403
|
2.2
|
18.5
|
1.0
|
ND1
|
A:HIS101
|
2.2
|
15.1
|
1.0
|
OD2
|
A:ASP232
|
2.3
|
16.8
|
1.0
|
O10
|
A:XC3403
|
2.3
|
18.7
|
1.0
|
B9
|
A:XC3403
|
2.8
|
18.8
|
1.0
|
CG
|
A:ASP128
|
3.1
|
15.6
|
1.0
|
CG
|
A:ASP124
|
3.1
|
14.1
|
1.0
|
CG
|
A:HIS101
|
3.2
|
14.3
|
1.0
|
CE1
|
A:HIS101
|
3.2
|
14.7
|
1.0
|
CG
|
A:ASP232
|
3.3
|
14.9
|
1.0
|
OD1
|
A:ASP128
|
3.3
|
15.9
|
1.0
|
MN
|
A:MN402
|
3.3
|
18.1
|
1.0
|
CB
|
A:HIS101
|
3.4
|
15.1
|
1.0
|
OD1
|
A:ASP124
|
3.4
|
15.3
|
1.0
|
CB
|
A:ASP232
|
3.6
|
15.0
|
1.0
|
O11
|
A:XC3403
|
3.7
|
18.0
|
1.0
|
C8
|
A:XC3403
|
4.1
|
18.7
|
1.0
|
CD2
|
A:HIS101
|
4.3
|
15.3
|
1.0
|
NE2
|
A:HIS101
|
4.3
|
14.3
|
1.0
|
OD1
|
A:ASP232
|
4.4
|
15.9
|
1.0
|
NA
|
A:NA404
|
4.4
|
30.0
|
1.0
|
NE1
|
A:TRP122
|
4.4
|
14.7
|
1.0
|
CB
|
A:ASP128
|
4.4
|
16.0
|
1.0
|
O
|
A:HIS141
|
4.5
|
16.8
|
1.0
|
CB
|
A:ASP124
|
4.5
|
13.6
|
1.0
|
CZ2
|
A:TRP122
|
4.6
|
14.8
|
1.0
|
CG
|
A:GLU277
|
4.8
|
17.0
|
1.0
|
CE2
|
A:TRP122
|
4.8
|
14.2
|
1.0
|
OE2
|
A:GLU277
|
4.9
|
17.3
|
1.0
|
CA
|
A:HIS101
|
5.0
|
15.2
|
1.0
|
OD2
|
A:ASP234
|
5.0
|
15.2
|
1.0
|
CA
|
A:ASP232
|
5.0
|
15.0
|
1.0
|
|
Manganese binding site 2 out
of 4 in 6qaf
Go back to
Manganese Binding Sites List in 6qaf
Manganese binding site 2 out
of 4 in the Crystal Structure of Human Arginase-1 at pH 9.0 in Complex with Cb- 1158/INCB001158
Mono view
Stereo pair view
|
A full contact list of Manganese with other atoms in the Mn binding
site number 2 of Crystal Structure of Human Arginase-1 at pH 9.0 in Complex with Cb- 1158/INCB001158 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mn402
b:18.1
occ:1.00
|
OD2
|
A:ASP234
|
2.2
|
15.2
|
1.0
|
ND1
|
A:HIS126
|
2.2
|
16.1
|
1.0
|
O12
|
A:XC3403
|
2.2
|
18.5
|
1.0
|
OD1
|
A:ASP124
|
2.2
|
15.3
|
1.0
|
OD2
|
A:ASP232
|
2.4
|
16.8
|
1.0
|
OD1
|
A:ASP234
|
2.5
|
15.7
|
1.0
|
O11
|
A:XC3403
|
2.6
|
18.0
|
1.0
|
CG
|
A:ASP234
|
2.7
|
15.0
|
1.0
|
B9
|
A:XC3403
|
2.9
|
18.8
|
1.0
|
CE1
|
A:HIS126
|
3.1
|
15.2
|
1.0
|
CG
|
A:ASP124
|
3.2
|
14.1
|
1.0
|
CG
|
A:HIS126
|
3.2
|
14.4
|
1.0
|
CG
|
A:ASP232
|
3.3
|
14.9
|
1.0
|
NA
|
A:NA404
|
3.3
|
30.0
|
1.0
|
MN
|
A:MN401
|
3.3
|
17.1
|
1.0
|
OD2
|
A:ASP124
|
3.5
|
15.1
|
1.0
|
CB
|
A:HIS126
|
3.7
|
14.1
|
1.0
|
OD1
|
A:ASP232
|
3.8
|
15.9
|
1.0
|
O10
|
A:XC3403
|
3.8
|
18.7
|
1.0
|
OG1
|
A:THR246
|
4.0
|
18.0
|
1.0
|
N
|
A:HIS126
|
4.0
|
12.7
|
1.0
|
C8
|
A:XC3403
|
4.2
|
18.7
|
1.0
|
CB
|
A:ASP234
|
4.2
|
15.0
|
1.0
|
NE2
|
A:HIS126
|
4.2
|
15.2
|
1.0
|
N
|
A:ALA125
|
4.3
|
14.1
|
1.0
|
CB
|
A:ASP232
|
4.3
|
15.0
|
1.0
|
CD2
|
A:HIS126
|
4.3
|
15.2
|
1.0
|
C7
|
A:XC3403
|
4.3
|
19.5
|
1.0
|
OD1
|
A:ASP128
|
4.4
|
15.9
|
1.0
|
CA
|
A:HIS126
|
4.5
|
13.8
|
1.0
|
CB
|
A:ASP124
|
4.6
|
13.6
|
1.0
|
O
|
A:HOH586
|
4.6
|
19.6
|
1.0
|
CB
|
A:ALA125
|
4.7
|
14.2
|
1.0
|
CA
|
A:ALA125
|
4.8
|
13.7
|
1.0
|
CA
|
A:ASP124
|
4.9
|
13.4
|
1.0
|
C
|
A:ALA125
|
4.9
|
13.7
|
1.0
|
OD2
|
A:ASP128
|
4.9
|
16.7
|
1.0
|
O
|
A:THR246
|
4.9
|
17.3
|
1.0
|
|
Manganese binding site 3 out
of 4 in 6qaf
Go back to
Manganese Binding Sites List in 6qaf
Manganese binding site 3 out
of 4 in the Crystal Structure of Human Arginase-1 at pH 9.0 in Complex with Cb- 1158/INCB001158
Mono view
Stereo pair view
|
A full contact list of Manganese with other atoms in the Mn binding
site number 3 of Crystal Structure of Human Arginase-1 at pH 9.0 in Complex with Cb- 1158/INCB001158 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Mn401
b:18.0
occ:1.00
|
OD2
|
B:ASP124
|
2.1
|
13.7
|
1.0
|
OD2
|
B:ASP128
|
2.1
|
17.5
|
1.0
|
ND1
|
B:HIS101
|
2.3
|
15.8
|
1.0
|
O12
|
B:XC3403
|
2.3
|
17.8
|
1.0
|
OD2
|
B:ASP232
|
2.3
|
16.6
|
1.0
|
O10
|
B:XC3403
|
2.3
|
19.3
|
1.0
|
B9
|
B:XC3403
|
2.8
|
18.2
|
1.0
|
CG
|
B:ASP128
|
3.1
|
16.5
|
1.0
|
CG
|
B:ASP124
|
3.1
|
13.9
|
1.0
|
CG
|
B:HIS101
|
3.2
|
16.0
|
1.0
|
CE1
|
B:HIS101
|
3.2
|
15.4
|
1.0
|
CG
|
B:ASP232
|
3.3
|
16.3
|
1.0
|
MN
|
B:MN402
|
3.3
|
18.9
|
1.0
|
OD1
|
B:ASP128
|
3.4
|
17.5
|
1.0
|
OD1
|
B:ASP124
|
3.4
|
15.6
|
1.0
|
CB
|
B:HIS101
|
3.4
|
16.6
|
1.0
|
O11
|
B:XC3403
|
3.6
|
19.2
|
1.0
|
CB
|
B:ASP232
|
3.6
|
16.2
|
1.0
|
C8
|
B:XC3403
|
4.1
|
19.1
|
1.0
|
CD2
|
B:HIS101
|
4.3
|
15.7
|
1.0
|
NE2
|
B:HIS101
|
4.3
|
16.1
|
1.0
|
NA
|
B:NA404
|
4.4
|
30.0
|
1.0
|
NE1
|
B:TRP122
|
4.4
|
16.9
|
1.0
|
OD1
|
B:ASP232
|
4.4
|
15.3
|
1.0
|
O
|
B:HIS141
|
4.4
|
22.0
|
1.0
|
CB
|
B:ASP128
|
4.5
|
16.5
|
1.0
|
CB
|
B:ASP124
|
4.5
|
13.7
|
1.0
|
CZ2
|
B:TRP122
|
4.5
|
17.9
|
1.0
|
CE2
|
B:TRP122
|
4.8
|
17.4
|
1.0
|
CG
|
B:GLU277
|
4.8
|
20.3
|
1.0
|
CA
|
B:ASP232
|
4.9
|
16.4
|
1.0
|
CA
|
B:HIS101
|
5.0
|
17.4
|
1.0
|
OE2
|
B:GLU277
|
5.0
|
21.6
|
1.0
|
|
Manganese binding site 4 out
of 4 in 6qaf
Go back to
Manganese Binding Sites List in 6qaf
Manganese binding site 4 out
of 4 in the Crystal Structure of Human Arginase-1 at pH 9.0 in Complex with Cb- 1158/INCB001158
Mono view
Stereo pair view
|
A full contact list of Manganese with other atoms in the Mn binding
site number 4 of Crystal Structure of Human Arginase-1 at pH 9.0 in Complex with Cb- 1158/INCB001158 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Mn402
b:18.9
occ:1.00
|
OD2
|
B:ASP234
|
2.2
|
14.9
|
1.0
|
OD1
|
B:ASP124
|
2.2
|
15.6
|
1.0
|
O12
|
B:XC3403
|
2.2
|
17.8
|
1.0
|
OD2
|
B:ASP232
|
2.3
|
16.6
|
1.0
|
ND1
|
B:HIS126
|
2.4
|
16.4
|
1.0
|
OD1
|
B:ASP234
|
2.5
|
13.8
|
1.0
|
O11
|
B:XC3403
|
2.5
|
19.2
|
1.0
|
CG
|
B:ASP234
|
2.7
|
14.7
|
1.0
|
B9
|
B:XC3403
|
2.9
|
18.2
|
1.0
|
NA
|
B:NA404
|
3.2
|
30.0
|
1.0
|
CG
|
B:ASP232
|
3.2
|
16.3
|
1.0
|
CG
|
B:ASP124
|
3.2
|
13.9
|
1.0
|
CE1
|
B:HIS126
|
3.2
|
15.5
|
1.0
|
MN
|
B:MN401
|
3.3
|
18.0
|
1.0
|
CG
|
B:HIS126
|
3.4
|
16.4
|
1.0
|
OD2
|
B:ASP124
|
3.5
|
13.7
|
1.0
|
OD1
|
B:ASP232
|
3.7
|
15.3
|
1.0
|
CB
|
B:HIS126
|
3.8
|
15.8
|
1.0
|
O10
|
B:XC3403
|
3.8
|
19.3
|
1.0
|
OG1
|
B:THR246
|
4.0
|
20.7
|
1.0
|
N
|
B:HIS126
|
4.1
|
14.2
|
1.0
|
CB
|
B:ASP232
|
4.2
|
16.2
|
1.0
|
C8
|
B:XC3403
|
4.2
|
19.1
|
1.0
|
CB
|
B:ASP234
|
4.2
|
14.0
|
1.0
|
N
|
B:ALA125
|
4.2
|
14.0
|
1.0
|
C7
|
B:XC3403
|
4.4
|
18.5
|
1.0
|
NE2
|
B:HIS126
|
4.4
|
16.6
|
1.0
|
CD2
|
B:HIS126
|
4.5
|
16.7
|
1.0
|
OD1
|
B:ASP128
|
4.5
|
17.5
|
1.0
|
CB
|
B:ASP124
|
4.6
|
13.7
|
1.0
|
CA
|
B:HIS126
|
4.6
|
15.4
|
1.0
|
O
|
B:HOH531
|
4.7
|
19.7
|
1.0
|
CB
|
B:ALA125
|
4.8
|
13.4
|
1.0
|
CA
|
B:ALA125
|
4.8
|
13.8
|
1.0
|
OD2
|
B:ASP128
|
4.9
|
17.5
|
1.0
|
CA
|
B:ASP124
|
4.9
|
14.0
|
1.0
|
C
|
B:ALA125
|
4.9
|
13.6
|
1.0
|
O
|
B:THR246
|
4.9
|
18.0
|
1.0
|
|
Reference:
Y.Grobben,
J.C.M.Uitdehaag,
W.W.A.Tabak,
G.J.R.Zaman.
Structural Insights Into Human Arginase-1 pH Dependence and Its Inhibition By the Small Molecule Inhibitor Cb-1158 Journal of Structural 2019BIOLOGY: X.
ISSN: ESSN 2590-1524
DOI: 10.1016/J.YJSBX.2019.100014
Page generated: Sun Oct 6 05:56:22 2024
|