Nickel in PDB 5dou: Crystal Structure of Human Carbamoyl Phosphate Synthetase I (CPS1), Ligand-Bound Form
Enzymatic activity of Crystal Structure of Human Carbamoyl Phosphate Synthetase I (CPS1), Ligand-Bound Form
All present enzymatic activity of Crystal Structure of Human Carbamoyl Phosphate Synthetase I (CPS1), Ligand-Bound Form:
6.3.4.16;
Protein crystallography data
The structure of Crystal Structure of Human Carbamoyl Phosphate Synthetase I (CPS1), Ligand-Bound Form, PDB code: 5dou
was solved by
S.De Cima,
L.M.Polo,
I.Fita,
V.Rubio,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
40.00 /
2.60
|
Space group
|
P 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
78.919,
98.558,
214.890,
90.66,
98.65,
90.08
|
R / Rfree (%)
|
19.5 /
22.9
|
Other elements in 5dou:
The structure of Crystal Structure of Human Carbamoyl Phosphate Synthetase I (CPS1), Ligand-Bound Form also contains other interesting chemical elements:
Nickel Binding Sites:
The binding sites of Nickel atom in the Crystal Structure of Human Carbamoyl Phosphate Synthetase I (CPS1), Ligand-Bound Form
(pdb code 5dou). This binding sites where shown within
5.0 Angstroms radius around Nickel atom.
In total 4 binding sites of Nickel where determined in the
Crystal Structure of Human Carbamoyl Phosphate Synthetase I (CPS1), Ligand-Bound Form, PDB code: 5dou:
Jump to Nickel binding site number:
1;
2;
3;
4;
Nickel binding site 1 out
of 4 in 5dou
Go back to
Nickel Binding Sites List in 5dou
Nickel binding site 1 out
of 4 in the Crystal Structure of Human Carbamoyl Phosphate Synthetase I (CPS1), Ligand-Bound Form
Mono view
Stereo pair view
|
A full contact list of Nickel with other atoms in the Ni binding
site number 1 of Crystal Structure of Human Carbamoyl Phosphate Synthetase I (CPS1), Ligand-Bound Form within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ni2001
b:34.2
occ:1.00
|
OE1
|
A:GLN335
|
2.2
|
18.6
|
1.0
|
OD1
|
A:ASN315
|
2.2
|
17.9
|
1.0
|
OE2
|
A:GLU362
|
2.3
|
20.7
|
1.0
|
OE1
|
A:GLU362
|
2.3
|
21.6
|
1.0
|
NE2
|
A:HIS337
|
2.4
|
17.1
|
1.0
|
CD
|
A:GLU362
|
2.5
|
21.6
|
1.0
|
CE1
|
A:HIS337
|
3.2
|
16.7
|
1.0
|
CG
|
A:ASN315
|
3.2
|
17.7
|
1.0
|
CD
|
A:GLN335
|
3.3
|
18.3
|
1.0
|
CD2
|
A:HIS337
|
3.4
|
16.6
|
1.0
|
CB
|
A:ASN315
|
3.6
|
18.1
|
1.0
|
NE2
|
A:GLN335
|
3.7
|
17.9
|
1.0
|
CG
|
A:GLU362
|
4.0
|
22.4
|
1.0
|
CG
|
A:GLN375
|
4.0
|
20.0
|
1.0
|
ND2
|
A:ASN355
|
4.1
|
19.1
|
1.0
|
O
|
A:ASN361
|
4.1
|
20.2
|
1.0
|
OG1
|
A:THR360
|
4.1
|
24.1
|
1.0
|
ND1
|
A:HIS337
|
4.4
|
16.9
|
1.0
|
ND2
|
A:ASN315
|
4.4
|
17.5
|
1.0
|
CG
|
A:HIS337
|
4.5
|
16.7
|
1.0
|
CG
|
A:GLN335
|
4.6
|
18.1
|
1.0
|
CB
|
A:GLN375
|
4.6
|
19.5
|
1.0
|
CE
|
A:MET311
|
4.8
|
22.0
|
1.0
|
CB
|
A:ASN355
|
4.9
|
19.5
|
1.0
|
CB
|
A:GLU362
|
4.9
|
22.8
|
1.0
|
CB
|
A:GLN335
|
4.9
|
17.8
|
1.0
|
CG
|
A:ASN355
|
5.0
|
19.3
|
1.0
|
|
Nickel binding site 2 out
of 4 in 5dou
Go back to
Nickel Binding Sites List in 5dou
Nickel binding site 2 out
of 4 in the Crystal Structure of Human Carbamoyl Phosphate Synthetase I (CPS1), Ligand-Bound Form
Mono view
Stereo pair view
|
A full contact list of Nickel with other atoms in the Ni binding
site number 2 of Crystal Structure of Human Carbamoyl Phosphate Synthetase I (CPS1), Ligand-Bound Form within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Ni2001
b:75.8
occ:1.00
|
OD1
|
B:ASN315
|
2.1
|
60.7
|
1.0
|
OE2
|
B:GLU362
|
2.4
|
62.1
|
1.0
|
NE2
|
B:HIS337
|
2.4
|
69.4
|
1.0
|
OE1
|
B:GLU362
|
2.5
|
64.3
|
1.0
|
CD
|
B:GLU362
|
2.6
|
62.2
|
1.0
|
OE1
|
B:GLN335
|
2.7
|
51.6
|
1.0
|
CE1
|
B:HIS337
|
3.1
|
68.3
|
1.0
|
CG
|
B:ASN315
|
3.2
|
60.2
|
1.0
|
CD2
|
B:HIS337
|
3.6
|
67.6
|
1.0
|
OG1
|
B:THR360
|
3.7
|
67.9
|
1.0
|
CD
|
B:GLN335
|
3.7
|
51.8
|
1.0
|
CB
|
B:ASN315
|
3.7
|
62.1
|
1.0
|
O
|
B:ASN361
|
3.8
|
59.9
|
1.0
|
CG
|
B:GLU362
|
4.0
|
61.4
|
1.0
|
CG
|
B:GLN375
|
4.0
|
73.6
|
1.0
|
ND2
|
B:ASN355
|
4.1
|
72.5
|
1.0
|
NE2
|
B:GLN335
|
4.1
|
52.0
|
1.0
|
ND2
|
B:ASN315
|
4.3
|
59.5
|
1.0
|
ND1
|
B:HIS337
|
4.3
|
67.6
|
1.0
|
CE
|
B:MET311
|
4.5
|
73.7
|
1.0
|
CG
|
B:HIS337
|
4.6
|
67.5
|
1.0
|
CB
|
B:GLN375
|
4.7
|
72.5
|
1.0
|
CB
|
B:ASN355
|
4.8
|
67.8
|
1.0
|
CB
|
B:THR360
|
4.8
|
66.3
|
1.0
|
C
|
B:ASN361
|
4.9
|
60.5
|
1.0
|
CB
|
B:GLU362
|
4.9
|
63.0
|
1.0
|
CG
|
B:ASN355
|
4.9
|
70.3
|
1.0
|
|
Nickel binding site 3 out
of 4 in 5dou
Go back to
Nickel Binding Sites List in 5dou
Nickel binding site 3 out
of 4 in the Crystal Structure of Human Carbamoyl Phosphate Synthetase I (CPS1), Ligand-Bound Form
Mono view
Stereo pair view
|
A full contact list of Nickel with other atoms in the Ni binding
site number 3 of Crystal Structure of Human Carbamoyl Phosphate Synthetase I (CPS1), Ligand-Bound Form within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Ni2001
b:56.9
occ:1.00
|
OD1
|
C:ASN315
|
2.2
|
88.9
|
1.0
|
OE2
|
C:GLU362
|
2.3
|
0.0
|
1.0
|
CD
|
C:GLU362
|
2.5
|
0.3
|
1.0
|
OE1
|
C:GLU362
|
2.5
|
0.6
|
1.0
|
NE2
|
C:HIS337
|
2.7
|
0.0
|
1.0
|
OE1
|
C:GLN335
|
3.0
|
0.8
|
1.0
|
CE1
|
C:HIS337
|
3.2
|
0.9
|
1.0
|
CG
|
C:ASN315
|
3.3
|
88.8
|
1.0
|
OG1
|
C:THR360
|
3.4
|
1.0
|
1.0
|
O
|
C:ASN361
|
3.6
|
0.2
|
1.0
|
CG
|
C:GLU362
|
3.8
|
0.9
|
1.0
|
CD2
|
C:HIS337
|
4.0
|
0.2
|
1.0
|
ND2
|
C:ASN355
|
4.0
|
0.4
|
1.0
|
CD
|
C:GLN335
|
4.0
|
0.4
|
1.0
|
CB
|
C:ASN315
|
4.0
|
89.8
|
1.0
|
CG
|
C:GLN375
|
4.1
|
0.1
|
1.0
|
NE2
|
C:GLN335
|
4.3
|
99.2
|
1.0
|
ND2
|
C:ASN315
|
4.3
|
86.7
|
1.0
|
CB
|
C:ASN355
|
4.5
|
0.5
|
1.0
|
CE
|
C:MET311
|
4.5
|
0.5
|
1.0
|
CB
|
C:THR360
|
4.5
|
1.0
|
1.0
|
ND1
|
C:HIS337
|
4.5
|
0.6
|
1.0
|
C
|
C:ASN361
|
4.6
|
0.5
|
1.0
|
CG
|
C:ASN355
|
4.7
|
0.7
|
1.0
|
CB
|
C:GLN375
|
4.8
|
0.3
|
1.0
|
CB
|
C:GLU362
|
4.8
|
0.3
|
1.0
|
CA
|
C:GLU362
|
4.9
|
0.5
|
1.0
|
CG
|
C:HIS337
|
4.9
|
0.1
|
1.0
|
|
Nickel binding site 4 out
of 4 in 5dou
Go back to
Nickel Binding Sites List in 5dou
Nickel binding site 4 out
of 4 in the Crystal Structure of Human Carbamoyl Phosphate Synthetase I (CPS1), Ligand-Bound Form
Mono view
Stereo pair view
|
A full contact list of Nickel with other atoms in the Ni binding
site number 4 of Crystal Structure of Human Carbamoyl Phosphate Synthetase I (CPS1), Ligand-Bound Form within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Ni2001
b:34.5
occ:1.00
|
OE1
|
D:GLN335
|
2.2
|
14.8
|
1.0
|
OD1
|
D:ASN315
|
2.2
|
17.8
|
1.0
|
NE2
|
D:HIS337
|
2.3
|
19.7
|
1.0
|
OE2
|
D:GLU362
|
2.3
|
20.4
|
1.0
|
OE1
|
D:GLU362
|
2.3
|
23.3
|
1.0
|
CD
|
D:GLU362
|
2.6
|
21.0
|
1.0
|
CE1
|
D:HIS337
|
3.2
|
18.9
|
1.0
|
CG
|
D:ASN315
|
3.2
|
18.2
|
1.0
|
CD
|
D:GLN335
|
3.3
|
14.8
|
1.0
|
CD2
|
D:HIS337
|
3.4
|
18.4
|
1.0
|
CB
|
D:ASN315
|
3.6
|
18.6
|
1.0
|
NE2
|
D:GLN335
|
3.7
|
14.4
|
1.0
|
CG
|
D:GLN375
|
3.9
|
17.6
|
1.0
|
CG
|
D:GLU362
|
4.0
|
20.6
|
1.0
|
O
|
D:ASN361
|
4.1
|
22.2
|
1.0
|
OG1
|
D:THR360
|
4.1
|
23.4
|
1.0
|
ND2
|
D:ASN355
|
4.1
|
18.6
|
1.0
|
ND1
|
D:HIS337
|
4.3
|
18.9
|
1.0
|
ND2
|
D:ASN315
|
4.4
|
17.5
|
1.0
|
CG
|
D:HIS337
|
4.5
|
18.4
|
1.0
|
CB
|
D:GLN375
|
4.5
|
17.0
|
1.0
|
CG
|
D:GLN335
|
4.6
|
15.1
|
1.0
|
CE
|
D:MET311
|
4.8
|
24.6
|
1.0
|
CB
|
D:GLU362
|
4.9
|
20.2
|
1.0
|
CB
|
D:GLN335
|
4.9
|
15.4
|
1.0
|
CB
|
D:ASN355
|
4.9
|
20.0
|
1.0
|
|
Reference:
S.De Cima,
L.M.Polo,
C.Diez-Fernandez,
A.I.Martinez,
J.Cervera,
I.Fita,
V.Rubio.
Structure of Human Carbamoyl Phosphate Synthetase: Deciphering the on/Off Switch of Human Ureagenesis. Sci Rep V. 5 16950 2015.
ISSN: ESSN 2045-2322
PubMed: 26592762
DOI: 10.1038/SREP16950
Page generated: Thu Oct 10 06:20:11 2024
|