Nickel in PDB 3qsi: Nickel Binding Domain of Nikr From Helicobacter Pylori Disclosing Partial Metal Occupancy
Protein crystallography data
The structure of Nickel Binding Domain of Nikr From Helicobacter Pylori Disclosing Partial Metal Occupancy, PDB code: 3qsi
was solved by
J.M.Gonzalez,
E.Pozharski,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
103.50 /
3.08
|
Space group
|
C 1 2 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
147.379,
79.400,
122.423,
90.00,
122.28,
90.00
|
R / Rfree (%)
|
25.7 /
30.4
|
Nickel Binding Sites:
The binding sites of Nickel atom in the Nickel Binding Domain of Nikr From Helicobacter Pylori Disclosing Partial Metal Occupancy
(pdb code 3qsi). This binding sites where shown within
5.0 Angstroms radius around Nickel atom.
In total 9 binding sites of Nickel where determined in the
Nickel Binding Domain of Nikr From Helicobacter Pylori Disclosing Partial Metal Occupancy, PDB code: 3qsi:
Jump to Nickel binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
Nickel binding site 1 out
of 9 in 3qsi
Go back to
Nickel Binding Sites List in 3qsi
Nickel binding site 1 out
of 9 in the Nickel Binding Domain of Nikr From Helicobacter Pylori Disclosing Partial Metal Occupancy
Mono view
Stereo pair view
|
A full contact list of Nickel with other atoms in the Ni binding
site number 1 of Nickel Binding Domain of Nikr From Helicobacter Pylori Disclosing Partial Metal Occupancy within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Ni5
b:63.1
occ:1.00
|
NE2
|
B:HIS74
|
2.0
|
76.3
|
1.0
|
NE2
|
A:HIS88
|
2.1
|
70.8
|
1.0
|
NE2
|
B:HIS101
|
2.1
|
81.6
|
1.0
|
CE1
|
B:HIS101
|
2.9
|
81.1
|
1.0
|
CE1
|
B:HIS74
|
3.0
|
75.6
|
1.0
|
CD2
|
A:HIS88
|
3.0
|
67.2
|
1.0
|
CD2
|
B:HIS74
|
3.1
|
74.7
|
1.0
|
CE1
|
A:HIS88
|
3.1
|
68.2
|
1.0
|
CD2
|
B:HIS101
|
3.3
|
81.2
|
1.0
|
ND1
|
B:HIS101
|
4.1
|
80.5
|
1.0
|
ND1
|
B:HIS74
|
4.1
|
75.0
|
1.0
|
CG
|
B:HIS74
|
4.2
|
74.0
|
1.0
|
CG
|
A:HIS88
|
4.2
|
64.0
|
1.0
|
ND1
|
A:HIS88
|
4.2
|
65.9
|
1.0
|
CG
|
B:HIS101
|
4.3
|
79.6
|
1.0
|
CG2
|
A:ILE84
|
4.9
|
49.7
|
1.0
|
|
Nickel binding site 2 out
of 9 in 3qsi
Go back to
Nickel Binding Sites List in 3qsi
Nickel binding site 2 out
of 9 in the Nickel Binding Domain of Nikr From Helicobacter Pylori Disclosing Partial Metal Occupancy
Mono view
Stereo pair view
|
A full contact list of Nickel with other atoms in the Ni binding
site number 2 of Nickel Binding Domain of Nikr From Helicobacter Pylori Disclosing Partial Metal Occupancy within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Ni4
b:42.8
occ:1.00
|
NE2
|
C:HIS99
|
2.0
|
47.6
|
1.0
|
NE2
|
D:HIS88
|
2.0
|
52.5
|
1.0
|
ND1
|
C:HIS101
|
2.1
|
53.4
|
1.0
|
SG
|
C:CYS107
|
2.3
|
51.1
|
1.0
|
CD2
|
C:HIS99
|
3.0
|
45.2
|
1.0
|
CE1
|
D:HIS88
|
3.0
|
52.1
|
1.0
|
CE1
|
C:HIS99
|
3.0
|
45.5
|
1.0
|
CG
|
C:HIS101
|
3.0
|
52.4
|
1.0
|
CD2
|
D:HIS88
|
3.0
|
50.7
|
1.0
|
CE1
|
C:HIS101
|
3.1
|
52.0
|
1.0
|
CB
|
C:HIS101
|
3.3
|
52.9
|
1.0
|
CA
|
C:HIS101
|
3.3
|
52.0
|
1.0
|
CB
|
C:CYS107
|
3.4
|
50.9
|
1.0
|
CG2
|
D:ILE84
|
3.4
|
48.5
|
1.0
|
N
|
C:HIS101
|
3.9
|
51.1
|
1.0
|
ND1
|
C:HIS99
|
4.1
|
45.6
|
1.0
|
ND1
|
D:HIS88
|
4.1
|
51.7
|
1.0
|
CA
|
C:CYS107
|
4.1
|
51.2
|
1.0
|
CG
|
C:HIS99
|
4.1
|
44.9
|
1.0
|
O
|
C:ILE100
|
4.1
|
49.0
|
1.0
|
CG
|
D:HIS88
|
4.2
|
51.4
|
1.0
|
CD2
|
C:HIS101
|
4.2
|
52.2
|
1.0
|
NE2
|
C:HIS101
|
4.2
|
52.0
|
1.0
|
C
|
C:ILE100
|
4.3
|
48.6
|
1.0
|
C
|
C:HIS101
|
4.6
|
54.2
|
1.0
|
O
|
C:ASN106
|
4.7
|
57.2
|
1.0
|
CB
|
D:ILE84
|
4.8
|
48.5
|
1.0
|
N
|
C:CYS107
|
4.9
|
53.1
|
1.0
|
CG1
|
D:ILE84
|
5.0
|
47.8
|
1.0
|
N
|
C:MET102
|
5.0
|
56.2
|
1.0
|
|
Nickel binding site 3 out
of 9 in 3qsi
Go back to
Nickel Binding Sites List in 3qsi
Nickel binding site 3 out
of 9 in the Nickel Binding Domain of Nikr From Helicobacter Pylori Disclosing Partial Metal Occupancy
Mono view
Stereo pair view
|
A full contact list of Nickel with other atoms in the Ni binding
site number 3 of Nickel Binding Domain of Nikr From Helicobacter Pylori Disclosing Partial Metal Occupancy within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Ni7
b:68.8
occ:1.00
|
NE2
|
D:HIS101
|
2.0
|
83.9
|
1.0
|
NE2
|
C:HIS88
|
2.1
|
74.1
|
1.0
|
NE2
|
D:HIS74
|
2.1
|
78.6
|
1.0
|
CE1
|
D:HIS101
|
2.9
|
83.2
|
1.0
|
CD2
|
C:HIS88
|
2.9
|
69.7
|
1.0
|
CE1
|
D:HIS74
|
3.0
|
77.3
|
1.0
|
CE1
|
C:HIS88
|
3.1
|
71.1
|
1.0
|
CD2
|
D:HIS101
|
3.2
|
83.0
|
1.0
|
CD2
|
D:HIS74
|
3.2
|
76.3
|
1.0
|
ND1
|
D:HIS101
|
4.1
|
82.7
|
1.0
|
CG
|
C:HIS88
|
4.1
|
66.1
|
1.0
|
ND1
|
D:HIS74
|
4.1
|
76.0
|
1.0
|
ND1
|
C:HIS88
|
4.1
|
68.3
|
1.0
|
CG
|
D:HIS101
|
4.2
|
81.4
|
1.0
|
CG
|
D:HIS74
|
4.3
|
75.1
|
1.0
|
|
Nickel binding site 4 out
of 9 in 3qsi
Go back to
Nickel Binding Sites List in 3qsi
Nickel binding site 4 out
of 9 in the Nickel Binding Domain of Nikr From Helicobacter Pylori Disclosing Partial Metal Occupancy
Mono view
Stereo pair view
|
A full contact list of Nickel with other atoms in the Ni binding
site number 4 of Nickel Binding Domain of Nikr From Helicobacter Pylori Disclosing Partial Metal Occupancy within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ni3
b:43.6
occ:1.00
|
NE2
|
A:HIS99
|
2.0
|
45.8
|
1.0
|
NE2
|
B:HIS88
|
2.0
|
55.2
|
1.0
|
ND1
|
A:HIS101
|
2.1
|
50.6
|
1.0
|
SG
|
A:CYS107
|
2.3
|
48.9
|
1.0
|
CE1
|
A:HIS99
|
2.9
|
43.8
|
1.0
|
CD2
|
B:HIS88
|
2.9
|
53.5
|
1.0
|
CE1
|
A:HIS101
|
3.0
|
49.4
|
1.0
|
CD2
|
A:HIS99
|
3.0
|
44.0
|
1.0
|
CE1
|
B:HIS88
|
3.1
|
55.1
|
1.0
|
CG
|
A:HIS101
|
3.1
|
49.7
|
1.0
|
CG2
|
B:ILE84
|
3.2
|
49.3
|
1.0
|
CB
|
A:CYS107
|
3.5
|
49.2
|
1.0
|
CB
|
A:HIS101
|
3.5
|
50.2
|
1.0
|
CA
|
A:HIS101
|
3.6
|
49.9
|
1.0
|
ND1
|
A:HIS99
|
4.0
|
44.5
|
1.0
|
CG
|
B:HIS88
|
4.1
|
54.7
|
1.0
|
NE2
|
A:HIS101
|
4.1
|
49.5
|
1.0
|
CG
|
A:HIS99
|
4.1
|
43.8
|
1.0
|
ND1
|
B:HIS88
|
4.1
|
55.3
|
1.0
|
CD2
|
A:HIS101
|
4.2
|
49.6
|
1.0
|
N
|
A:HIS101
|
4.2
|
49.2
|
1.0
|
CA
|
A:CYS107
|
4.3
|
49.4
|
1.0
|
O
|
A:ILE100
|
4.4
|
47.1
|
1.0
|
CB
|
B:ILE84
|
4.5
|
49.0
|
1.0
|
C
|
A:ILE100
|
4.6
|
47.0
|
1.0
|
CG1
|
B:ILE84
|
4.8
|
48.0
|
1.0
|
O
|
A:ASN106
|
4.9
|
54.0
|
1.0
|
C
|
A:HIS101
|
4.9
|
51.8
|
1.0
|
|
Nickel binding site 5 out
of 9 in 3qsi
Go back to
Nickel Binding Sites List in 3qsi
Nickel binding site 5 out
of 9 in the Nickel Binding Domain of Nikr From Helicobacter Pylori Disclosing Partial Metal Occupancy
Mono view
Stereo pair view
|
A full contact list of Nickel with other atoms in the Ni binding
site number 5 of Nickel Binding Domain of Nikr From Helicobacter Pylori Disclosing Partial Metal Occupancy within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Ni6
b:64.7
occ:1.00
|
NE2
|
F:HIS101
|
2.0
|
80.6
|
1.0
|
NE2
|
E:HIS88
|
2.0
|
69.7
|
1.0
|
NE2
|
F:HIS74
|
2.1
|
76.2
|
1.0
|
CE1
|
F:HIS74
|
2.8
|
75.4
|
1.0
|
CD2
|
E:HIS88
|
2.8
|
65.9
|
1.0
|
CE1
|
F:HIS101
|
3.0
|
80.1
|
1.0
|
CD2
|
F:HIS101
|
3.0
|
80.3
|
1.0
|
CE1
|
E:HIS88
|
3.1
|
67.0
|
1.0
|
CD2
|
F:HIS74
|
3.3
|
74.2
|
1.0
|
ND1
|
F:HIS74
|
4.0
|
74.8
|
1.0
|
CG
|
E:HIS88
|
4.0
|
62.5
|
1.0
|
ND1
|
F:HIS101
|
4.1
|
79.7
|
1.0
|
CG
|
F:HIS101
|
4.1
|
78.7
|
1.0
|
ND1
|
E:HIS88
|
4.1
|
64.5
|
1.0
|
CG
|
F:HIS74
|
4.3
|
73.8
|
1.0
|
|
Nickel binding site 6 out
of 9 in 3qsi
Go back to
Nickel Binding Sites List in 3qsi
Nickel binding site 6 out
of 9 in the Nickel Binding Domain of Nikr From Helicobacter Pylori Disclosing Partial Metal Occupancy
Mono view
Stereo pair view
|
A full contact list of Nickel with other atoms in the Ni binding
site number 6 of Nickel Binding Domain of Nikr From Helicobacter Pylori Disclosing Partial Metal Occupancy within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:Ni2
b:38.3
occ:1.00
|
NE2
|
G:HIS99
|
2.0
|
44.3
|
1.0
|
NE2
|
H:HIS88
|
2.0
|
57.4
|
1.0
|
ND1
|
G:HIS101
|
2.1
|
48.8
|
1.0
|
SG
|
G:CYS107
|
2.3
|
52.4
|
1.0
|
CE1
|
G:HIS99
|
3.0
|
43.4
|
1.0
|
CE1
|
H:HIS88
|
3.0
|
57.5
|
1.0
|
CD2
|
G:HIS99
|
3.0
|
41.6
|
1.0
|
CD2
|
H:HIS88
|
3.1
|
55.1
|
1.0
|
CE1
|
G:HIS101
|
3.1
|
46.2
|
1.0
|
CG
|
G:HIS101
|
3.1
|
47.8
|
1.0
|
CG2
|
H:ILE84
|
3.3
|
53.8
|
1.0
|
CB
|
G:CYS107
|
3.4
|
52.3
|
1.0
|
CB
|
G:HIS101
|
3.4
|
50.2
|
1.0
|
CA
|
G:HIS101
|
3.4
|
50.9
|
1.0
|
O
|
G:ILE100
|
4.0
|
47.7
|
1.0
|
N
|
G:HIS101
|
4.0
|
48.5
|
1.0
|
ND1
|
G:HIS99
|
4.1
|
43.0
|
1.0
|
CA
|
G:CYS107
|
4.1
|
54.1
|
1.0
|
ND1
|
H:HIS88
|
4.1
|
57.1
|
1.0
|
CG
|
G:HIS99
|
4.2
|
41.0
|
1.0
|
CG
|
H:HIS88
|
4.2
|
55.9
|
1.0
|
NE2
|
G:HIS101
|
4.2
|
45.6
|
1.0
|
CD2
|
G:HIS101
|
4.2
|
45.9
|
1.0
|
C
|
G:ILE100
|
4.3
|
46.9
|
1.0
|
O
|
G:ASN106
|
4.5
|
60.6
|
1.0
|
CB
|
H:ILE84
|
4.6
|
54.0
|
1.0
|
C
|
G:HIS101
|
4.7
|
54.9
|
1.0
|
CG1
|
H:ILE84
|
4.8
|
52.8
|
1.0
|
N
|
G:CYS107
|
4.8
|
57.7
|
1.0
|
C
|
G:ASN106
|
5.0
|
61.7
|
1.0
|
|
Nickel binding site 7 out
of 9 in 3qsi
Go back to
Nickel Binding Sites List in 3qsi
Nickel binding site 7 out
of 9 in the Nickel Binding Domain of Nikr From Helicobacter Pylori Disclosing Partial Metal Occupancy
Mono view
Stereo pair view
|
A full contact list of Nickel with other atoms in the Ni binding
site number 7 of Nickel Binding Domain of Nikr From Helicobacter Pylori Disclosing Partial Metal Occupancy within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:Ni9
b:73.2
occ:1.00
|
NE2
|
H:HIS101
|
2.0
|
90.2
|
1.0
|
NE2
|
G:HIS88
|
2.0
|
72.2
|
1.0
|
NE2
|
H:HIS74
|
2.1
|
88.4
|
1.0
|
O4
|
G:SO41
|
2.6
|
63.7
|
0.5
|
CE1
|
H:HIS74
|
2.7
|
88.0
|
1.0
|
CD2
|
G:HIS88
|
2.7
|
68.2
|
1.0
|
CD2
|
H:HIS101
|
2.9
|
88.8
|
1.0
|
CE1
|
H:HIS101
|
3.1
|
88.1
|
1.0
|
CE1
|
G:HIS88
|
3.2
|
70.7
|
1.0
|
CD2
|
H:HIS74
|
3.3
|
85.5
|
1.0
|
O2
|
G:SO41
|
3.4
|
61.1
|
0.5
|
S
|
G:SO41
|
3.5
|
61.6
|
0.5
|
ND1
|
H:HIS74
|
3.9
|
87.3
|
1.0
|
CG
|
G:HIS88
|
4.0
|
66.3
|
1.0
|
O1
|
G:SO41
|
4.1
|
61.2
|
0.5
|
CG
|
H:HIS101
|
4.1
|
85.6
|
1.0
|
ND1
|
G:HIS88
|
4.1
|
69.7
|
1.0
|
ND1
|
H:HIS101
|
4.1
|
86.3
|
1.0
|
CG
|
H:HIS74
|
4.2
|
85.3
|
1.0
|
O3
|
G:SO41
|
4.7
|
60.9
|
0.5
|
|
Nickel binding site 8 out
of 9 in 3qsi
Go back to
Nickel Binding Sites List in 3qsi
Nickel binding site 8 out
of 9 in the Nickel Binding Domain of Nikr From Helicobacter Pylori Disclosing Partial Metal Occupancy
Mono view
Stereo pair view
|
A full contact list of Nickel with other atoms in the Ni binding
site number 8 of Nickel Binding Domain of Nikr From Helicobacter Pylori Disclosing Partial Metal Occupancy within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Ni8
b:45.7
occ:1.00
|
NE2
|
E:HIS99
|
2.0
|
43.0
|
1.0
|
NE2
|
F:HIS88
|
2.1
|
51.4
|
1.0
|
ND1
|
E:HIS101
|
2.1
|
47.3
|
1.0
|
SG
|
E:CYS107
|
2.3
|
46.3
|
1.0
|
CD2
|
E:HIS99
|
3.0
|
41.0
|
1.0
|
CE1
|
E:HIS99
|
3.0
|
41.4
|
1.0
|
CE1
|
F:HIS88
|
3.0
|
51.1
|
1.0
|
CG
|
E:HIS101
|
3.0
|
46.1
|
1.0
|
CE1
|
E:HIS101
|
3.1
|
45.8
|
1.0
|
CD2
|
F:HIS88
|
3.1
|
49.4
|
1.0
|
CB
|
E:HIS101
|
3.3
|
46.5
|
1.0
|
CB
|
E:CYS107
|
3.3
|
47.5
|
1.0
|
CA
|
E:HIS101
|
3.3
|
46.5
|
1.0
|
CG2
|
F:ILE84
|
3.4
|
46.4
|
1.0
|
N
|
E:HIS101
|
3.9
|
46.0
|
1.0
|
ND1
|
E:HIS99
|
4.1
|
41.9
|
1.0
|
CG
|
E:HIS99
|
4.1
|
41.0
|
1.0
|
ND1
|
F:HIS88
|
4.1
|
51.2
|
1.0
|
CD2
|
E:HIS101
|
4.1
|
45.8
|
1.0
|
CA
|
E:CYS107
|
4.1
|
47.5
|
1.0
|
NE2
|
E:HIS101
|
4.1
|
45.3
|
1.0
|
CG
|
F:HIS88
|
4.2
|
50.7
|
1.0
|
O
|
E:ILE100
|
4.2
|
44.9
|
1.0
|
C
|
E:ILE100
|
4.3
|
44.0
|
1.0
|
C
|
E:HIS101
|
4.7
|
48.4
|
1.0
|
CB
|
F:ILE84
|
4.8
|
46.3
|
1.0
|
O
|
E:ASN106
|
4.8
|
51.7
|
1.0
|
N
|
E:CYS107
|
4.9
|
49.3
|
1.0
|
CG1
|
F:ILE84
|
5.0
|
45.4
|
1.0
|
|
Nickel binding site 9 out
of 9 in 3qsi
Go back to
Nickel Binding Sites List in 3qsi
Nickel binding site 9 out
of 9 in the Nickel Binding Domain of Nikr From Helicobacter Pylori Disclosing Partial Metal Occupancy
Mono view
Stereo pair view
|
A full contact list of Nickel with other atoms in the Ni binding
site number 9 of Nickel Binding Domain of Nikr From Helicobacter Pylori Disclosing Partial Metal Occupancy within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
I:Ni1
b:42.7
occ:1.00
|
NE2
|
I:HIS99
|
2.0
|
44.0
|
1.0
|
ND1
|
I:HIS101
|
2.2
|
48.6
|
1.0
|
SG
|
I:CYS107
|
2.2
|
47.3
|
1.0
|
CE1
|
I:HIS99
|
2.9
|
41.8
|
1.0
|
CE1
|
I:HIS101
|
3.1
|
47.1
|
1.0
|
CD2
|
I:HIS99
|
3.1
|
41.6
|
1.0
|
CG
|
I:HIS101
|
3.2
|
47.6
|
1.0
|
CB
|
I:CYS107
|
3.4
|
47.5
|
1.0
|
CB
|
I:HIS101
|
3.6
|
48.6
|
1.0
|
CA
|
I:HIS101
|
3.7
|
48.3
|
1.0
|
ND1
|
I:HIS99
|
4.1
|
42.3
|
1.0
|
CA
|
I:CYS107
|
4.1
|
47.9
|
1.0
|
CG
|
I:HIS99
|
4.2
|
41.1
|
1.0
|
NE2
|
I:HIS101
|
4.2
|
47.3
|
1.0
|
O
|
I:ILE100
|
4.2
|
45.0
|
1.0
|
N
|
I:HIS101
|
4.3
|
47.0
|
1.0
|
CD2
|
I:HIS101
|
4.3
|
47.2
|
1.0
|
C
|
I:ILE100
|
4.5
|
44.7
|
1.0
|
O
|
I:ASN106
|
4.7
|
53.5
|
1.0
|
N
|
I:CYS107
|
4.8
|
50.3
|
1.0
|
CB
|
I:HIS74
|
4.9
|
62.2
|
1.0
|
ND1
|
I:HIS74
|
5.0
|
63.5
|
1.0
|
C
|
I:HIS101
|
5.0
|
50.9
|
1.0
|
|
Reference:
A.L.West,
S.E.Evans,
J.M.Gonzalez,
L.G.Carter,
H.Tsuruta,
E.Pozharski,
S.L.Michel.
Ni(II) Coordination to Mixed Sites Modulates Dna Binding of Hpnikr Via A Long-Range Effect. Proc.Natl.Acad.Sci.Usa V. 109 5633 2012.
ISSN: ISSN 0027-8424
PubMed: 22451934
DOI: 10.1073/PNAS.1120283109
Page generated: Wed Oct 9 17:45:45 2024
|