Nickel in PDB 4dvo: Room-Temperature Joint X-Ray/Neutron Structure of D-Xylose Isomerase in Complex with 2NI2+ and Per-Deuterated D-Sorbitol at pH 5.9
Enzymatic activity of Room-Temperature Joint X-Ray/Neutron Structure of D-Xylose Isomerase in Complex with 2NI2+ and Per-Deuterated D-Sorbitol at pH 5.9
All present enzymatic activity of Room-Temperature Joint X-Ray/Neutron Structure of D-Xylose Isomerase in Complex with 2NI2+ and Per-Deuterated D-Sorbitol at pH 5.9:
5.3.1.5;
Protein crystallography data
The structure of Room-Temperature Joint X-Ray/Neutron Structure of D-Xylose Isomerase in Complex with 2NI2+ and Per-Deuterated D-Sorbitol at pH 5.9, PDB code: 4dvo
was solved by
A.Y.Kovalevsky,
L.Hanson,
P.Langan,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
20.00 /
2.00
|
Space group
|
I 2 2 2
|
Cell size a, b, c (Å), α, β, γ (°)
|
94.061,
99.428,
102.798,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
19 /
21.4
|
Nickel Binding Sites:
The binding sites of Nickel atom in the Room-Temperature Joint X-Ray/Neutron Structure of D-Xylose Isomerase in Complex with 2NI2+ and Per-Deuterated D-Sorbitol at pH 5.9
(pdb code 4dvo). This binding sites where shown within
5.0 Angstroms radius around Nickel atom.
In total 3 binding sites of Nickel where determined in the
Room-Temperature Joint X-Ray/Neutron Structure of D-Xylose Isomerase in Complex with 2NI2+ and Per-Deuterated D-Sorbitol at pH 5.9, PDB code: 4dvo:
Jump to Nickel binding site number:
1;
2;
3;
Nickel binding site 1 out
of 3 in 4dvo
Go back to
Nickel Binding Sites List in 4dvo
Nickel binding site 1 out
of 3 in the Room-Temperature Joint X-Ray/Neutron Structure of D-Xylose Isomerase in Complex with 2NI2+ and Per-Deuterated D-Sorbitol at pH 5.9
Mono view
Stereo pair view
|
A full contact list of Nickel with other atoms in the Ni binding
site number 1 of Room-Temperature Joint X-Ray/Neutron Structure of D-Xylose Isomerase in Complex with 2NI2+ and Per-Deuterated D-Sorbitol at pH 5.9 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ni401
b:21.7
occ:0.50
|
NI
|
A:NI402
|
1.8
|
17.5
|
0.5
|
O
|
A:DOD1001
|
2.0
|
28.7
|
1.0
|
NE2
|
A:HIS220
|
2.1
|
21.1
|
1.0
|
O2
|
A:SOR404
|
2.2
|
31.2
|
1.0
|
OE2
|
A:GLU217
|
2.3
|
25.6
|
1.0
|
DO2
|
A:SOR404
|
2.3
|
36.5
|
1.0
|
DO1
|
A:SOR404
|
2.4
|
31.9
|
1.0
|
O1
|
A:SOR404
|
2.4
|
31.2
|
1.0
|
D1
|
A:DOD1001
|
2.5
|
28.7
|
1.0
|
D2
|
A:DOD1001
|
2.6
|
29.0
|
1.0
|
CD
|
A:GLU217
|
2.9
|
20.7
|
1.0
|
OE1
|
A:GLU217
|
2.9
|
24.2
|
1.0
|
CE1
|
A:HIS220
|
2.9
|
20.2
|
1.0
|
C1
|
A:SOR404
|
3.0
|
32.1
|
1.0
|
D11
|
A:SOR404
|
3.0
|
31.7
|
1.0
|
OD2
|
A:ASP255
|
3.0
|
31.9
|
1.0
|
C2
|
A:SOR404
|
3.1
|
31.5
|
1.0
|
HE1
|
A:HIS220
|
3.1
|
21.3
|
1.0
|
CD2
|
A:HIS220
|
3.2
|
21.4
|
1.0
|
O
|
A:DOD1247
|
3.4
|
41.3
|
1.0
|
D2
|
A:SOR404
|
3.5
|
30.8
|
1.0
|
OD1
|
A:ASP257
|
3.5
|
24.9
|
1.0
|
HD2
|
A:HIS220
|
3.6
|
18.4
|
1.0
|
NI
|
A:NI403
|
3.6
|
32.3
|
1.0
|
D1
|
A:DOD1247
|
3.8
|
40.6
|
1.0
|
D12
|
A:SOR404
|
4.0
|
32.4
|
1.0
|
D2
|
A:DOD1247
|
4.0
|
40.8
|
1.0
|
DD22
|
A:ASN247
|
4.0
|
18.4
|
0.8
|
HD22
|
A:ASN247
|
4.0
|
18.4
|
0.2
|
DZ1
|
A:LYS183
|
4.0
|
20.4
|
1.0
|
CG
|
A:ASP255
|
4.0
|
32.0
|
1.0
|
ND1
|
A:HIS220
|
4.1
|
20.5
|
1.0
|
HD2
|
A:LYS183
|
4.1
|
18.4
|
1.0
|
OD2
|
A:ASP287
|
4.2
|
23.7
|
1.0
|
OD1
|
A:ASP255
|
4.2
|
33.6
|
1.0
|
DO3
|
A:SOR404
|
4.2
|
26.1
|
1.0
|
HE3
|
A:LYS183
|
4.2
|
19.5
|
1.0
|
OE2
|
A:GLU181
|
4.2
|
27.3
|
1.0
|
CG
|
A:GLU217
|
4.2
|
18.6
|
1.0
|
CG
|
A:HIS220
|
4.3
|
18.1
|
1.0
|
C3
|
A:SOR404
|
4.3
|
29.5
|
1.0
|
O3
|
A:SOR404
|
4.4
|
29.3
|
1.0
|
CG
|
A:ASP257
|
4.4
|
22.5
|
1.0
|
OD2
|
A:ASP257
|
4.4
|
29.9
|
1.0
|
DD21
|
A:ASN247
|
4.5
|
18.6
|
1.0
|
HD21
|
A:ASN247
|
4.5
|
18.6
|
0.0
|
HG2
|
A:GLU217
|
4.5
|
19.4
|
1.0
|
DZ2
|
A:LYS183
|
4.5
|
21.3
|
1.0
|
ND2
|
A:ASN247
|
4.6
|
19.5
|
1.0
|
D2
|
A:DOD1227
|
4.6
|
33.6
|
0.5
|
NZ
|
A:LYS183
|
4.6
|
21.8
|
1.0
|
CG
|
A:ASP287
|
4.6
|
19.0
|
1.0
|
HB3
|
A:GLU217
|
4.7
|
18.3
|
1.0
|
HB3
|
A:ASP287
|
4.8
|
16.6
|
1.0
|
HB2
|
A:GLU217
|
4.8
|
17.9
|
1.0
|
CE
|
A:LYS183
|
4.8
|
19.7
|
1.0
|
CB
|
A:GLU217
|
4.9
|
18.2
|
1.0
|
DD1
|
A:HIS220
|
4.9
|
18.6
|
1.0
|
O4
|
A:SOR404
|
4.9
|
31.1
|
1.0
|
HG3
|
A:GLU217
|
4.9
|
18.5
|
1.0
|
OD1
|
A:ASP287
|
4.9
|
21.6
|
1.0
|
CD
|
A:LYS183
|
5.0
|
16.8
|
1.0
|
|
Nickel binding site 2 out
of 3 in 4dvo
Go back to
Nickel Binding Sites List in 4dvo
Nickel binding site 2 out
of 3 in the Room-Temperature Joint X-Ray/Neutron Structure of D-Xylose Isomerase in Complex with 2NI2+ and Per-Deuterated D-Sorbitol at pH 5.9
Mono view
Stereo pair view
|
A full contact list of Nickel with other atoms in the Ni binding
site number 2 of Room-Temperature Joint X-Ray/Neutron Structure of D-Xylose Isomerase in Complex with 2NI2+ and Per-Deuterated D-Sorbitol at pH 5.9 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ni402
b:17.5
occ:0.50
|
NI
|
A:NI401
|
1.8
|
21.7
|
0.5
|
OD2
|
A:ASP255
|
1.9
|
31.9
|
1.0
|
OE2
|
A:GLU217
|
2.1
|
25.6
|
1.0
|
OD1
|
A:ASP257
|
2.4
|
24.9
|
1.0
|
CG
|
A:ASP255
|
2.5
|
32.0
|
1.0
|
OD1
|
A:ASP255
|
2.5
|
33.6
|
1.0
|
NE2
|
A:HIS220
|
2.7
|
21.1
|
1.0
|
O
|
A:DOD1001
|
2.7
|
28.7
|
1.0
|
HD2
|
A:HIS220
|
2.8
|
18.4
|
1.0
|
D2
|
A:DOD1001
|
2.8
|
29.0
|
1.0
|
DO1
|
A:SOR404
|
2.9
|
31.9
|
1.0
|
CD2
|
A:HIS220
|
3.1
|
21.4
|
1.0
|
DD22
|
A:ASN247
|
3.1
|
18.4
|
0.8
|
HD22
|
A:ASN247
|
3.1
|
18.4
|
0.2
|
CD
|
A:GLU217
|
3.3
|
20.7
|
1.0
|
O
|
A:DOD1247
|
3.3
|
41.3
|
1.0
|
O1
|
A:SOR404
|
3.4
|
31.2
|
1.0
|
CG
|
A:ASP257
|
3.4
|
22.5
|
1.0
|
D2
|
A:DOD1247
|
3.5
|
40.8
|
1.0
|
D1
|
A:DOD1247
|
3.5
|
40.6
|
1.0
|
D1
|
A:DOD1001
|
3.5
|
28.7
|
1.0
|
OD2
|
A:ASP257
|
3.7
|
29.9
|
1.0
|
ND2
|
A:ASN247
|
3.8
|
19.5
|
1.0
|
HE3
|
A:LYS183
|
3.8
|
19.5
|
1.0
|
DD21
|
A:ASN247
|
3.8
|
18.6
|
1.0
|
HD21
|
A:ASN247
|
3.8
|
18.6
|
0.0
|
OE1
|
A:GLU217
|
3.9
|
24.2
|
1.0
|
CE1
|
A:HIS220
|
3.9
|
20.2
|
1.0
|
O2
|
A:SOR404
|
4.0
|
31.2
|
1.0
|
CB
|
A:ASP255
|
4.0
|
24.1
|
1.0
|
DO2
|
A:SOR404
|
4.0
|
36.5
|
1.0
|
O
|
A:DOD1026
|
4.1
|
23.6
|
1.0
|
DZ2
|
A:LYS183
|
4.2
|
21.3
|
1.0
|
D11
|
A:SOR404
|
4.2
|
31.7
|
1.0
|
HG2
|
A:GLU217
|
4.3
|
19.4
|
1.0
|
HB3
|
A:ASP255
|
4.3
|
26.7
|
1.0
|
C1
|
A:SOR404
|
4.3
|
32.1
|
1.0
|
DZ1
|
A:LYS183
|
4.3
|
20.4
|
1.0
|
CG
|
A:HIS220
|
4.4
|
18.1
|
1.0
|
CG
|
A:GLU217
|
4.4
|
18.6
|
1.0
|
HE1
|
A:HIS220
|
4.4
|
21.3
|
1.0
|
HB2
|
A:ASP255
|
4.5
|
25.9
|
1.0
|
HA
|
A:ASP257
|
4.5
|
18.7
|
1.0
|
D2
|
A:DOD1026
|
4.5
|
26.4
|
1.0
|
NZ
|
A:LYS183
|
4.6
|
21.8
|
1.0
|
HA3
|
A:GLY219
|
4.6
|
16.8
|
1.0
|
H
|
A:ASP257
|
4.6
|
17.7
|
0.2
|
D
|
A:ASP257
|
4.6
|
17.7
|
0.8
|
CE
|
A:LYS183
|
4.7
|
19.7
|
1.0
|
CB
|
A:ASP257
|
4.7
|
20.1
|
1.0
|
ND1
|
A:HIS220
|
4.7
|
20.5
|
1.0
|
C2
|
A:SOR404
|
4.8
|
31.5
|
1.0
|
HD2
|
A:LYS183
|
4.8
|
18.4
|
1.0
|
D1
|
A:DOD1026
|
4.9
|
24.6
|
1.0
|
D
|
A:HIS220
|
4.9
|
15.6
|
0.1
|
H
|
A:HIS220
|
4.9
|
15.6
|
0.9
|
HA
|
A:ASP255
|
5.0
|
20.9
|
1.0
|
CA
|
A:ASP255
|
5.0
|
19.7
|
1.0
|
|
Nickel binding site 3 out
of 3 in 4dvo
Go back to
Nickel Binding Sites List in 4dvo
Nickel binding site 3 out
of 3 in the Room-Temperature Joint X-Ray/Neutron Structure of D-Xylose Isomerase in Complex with 2NI2+ and Per-Deuterated D-Sorbitol at pH 5.9
Mono view
Stereo pair view
|
A full contact list of Nickel with other atoms in the Ni binding
site number 3 of Room-Temperature Joint X-Ray/Neutron Structure of D-Xylose Isomerase in Complex with 2NI2+ and Per-Deuterated D-Sorbitol at pH 5.9 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ni403
b:32.3
occ:1.00
|
O4
|
A:SOR404
|
2.0
|
31.1
|
1.0
|
OE1
|
A:GLU217
|
2.1
|
24.2
|
1.0
|
DO2
|
A:SOR404
|
2.1
|
36.5
|
1.0
|
OD2
|
A:ASP287
|
2.1
|
23.7
|
1.0
|
OE2
|
A:GLU181
|
2.2
|
27.3
|
1.0
|
OD2
|
A:ASP245
|
2.2
|
21.4
|
1.0
|
O2
|
A:SOR404
|
2.2
|
31.2
|
1.0
|
DO4
|
A:SOR404
|
2.4
|
29.5
|
1.0
|
DO3
|
A:SOR404
|
2.9
|
26.1
|
1.0
|
CD
|
A:GLU181
|
3.0
|
23.6
|
1.0
|
CG
|
A:ASP287
|
3.2
|
19.0
|
1.0
|
C4
|
A:SOR404
|
3.2
|
30.5
|
1.0
|
D2
|
A:DOD1163
|
3.2
|
45.1
|
1.0
|
OE1
|
A:GLU181
|
3.3
|
25.4
|
1.0
|
CD
|
A:GLU217
|
3.3
|
20.7
|
1.0
|
C2
|
A:SOR404
|
3.3
|
31.5
|
1.0
|
CG
|
A:ASP245
|
3.3
|
20.2
|
1.0
|
D1
|
A:DOD1001
|
3.4
|
28.7
|
1.0
|
HB2
|
A:GLU217
|
3.5
|
17.9
|
1.0
|
HB3
|
A:ASP287
|
3.5
|
16.6
|
1.0
|
D4
|
A:SOR404
|
3.5
|
30.8
|
1.0
|
C3
|
A:SOR404
|
3.5
|
29.5
|
1.0
|
O
|
A:DOD1163
|
3.6
|
45.0
|
1.0
|
HB3
|
A:ASP245
|
3.6
|
18.5
|
1.0
|
O3
|
A:SOR404
|
3.6
|
29.3
|
1.0
|
NI
|
A:NI401
|
3.6
|
21.7
|
0.5
|
HB2
|
A:ASP287
|
3.6
|
16.9
|
1.0
|
HE1
|
A:HIS220
|
3.6
|
21.3
|
1.0
|
D2
|
A:SOR404
|
3.7
|
30.8
|
1.0
|
CB
|
A:ASP287
|
3.7
|
16.6
|
1.0
|
O
|
A:DOD1001
|
3.8
|
28.7
|
1.0
|
CB
|
A:ASP245
|
3.9
|
17.7
|
1.0
|
HB2
|
A:ASP245
|
3.9
|
17.7
|
1.0
|
OE2
|
A:GLU217
|
4.0
|
25.6
|
1.0
|
CE1
|
A:HIS220
|
4.1
|
20.2
|
1.0
|
OD1
|
A:ASP287
|
4.2
|
21.6
|
1.0
|
D1
|
A:DOD1163
|
4.2
|
46.1
|
1.0
|
CG
|
A:GLU217
|
4.2
|
18.6
|
1.0
|
CB
|
A:GLU217
|
4.3
|
18.2
|
1.0
|
OD1
|
A:ASP245
|
4.3
|
20.4
|
1.0
|
CG
|
A:GLU181
|
4.4
|
22.7
|
1.0
|
C5
|
A:SOR404
|
4.4
|
30.9
|
1.0
|
D5
|
A:SOR404
|
4.4
|
30.2
|
1.0
|
HG3
|
A:GLU217
|
4.4
|
18.5
|
1.0
|
NE2
|
A:HIS220
|
4.5
|
21.1
|
1.0
|
DD22
|
A:ASN215
|
4.5
|
20.4
|
1.0
|
D3
|
A:SOR404
|
4.5
|
30.1
|
1.0
|
C1
|
A:SOR404
|
4.6
|
32.1
|
1.0
|
HG3
|
A:GLU181
|
4.6
|
21.5
|
1.0
|
HZ2
|
A:TRP16
|
4.6
|
20.1
|
1.0
|
D62
|
A:SOR404
|
4.6
|
31.8
|
1.0
|
D11
|
A:SOR404
|
4.6
|
31.7
|
1.0
|
HB3
|
A:GLU217
|
4.6
|
18.3
|
1.0
|
HG2
|
A:GLU181
|
4.7
|
22.1
|
1.0
|
D2
|
A:DOD1001
|
4.7
|
29.0
|
1.0
|
DO6
|
A:SOR404
|
4.8
|
36.3
|
1.0
|
DD21
|
A:ASN215
|
4.8
|
19.8
|
0.9
|
HD21
|
A:ASN215
|
4.8
|
19.8
|
0.1
|
C6
|
A:SOR404
|
4.9
|
31.5
|
1.0
|
ND2
|
A:ASN215
|
4.9
|
19.8
|
1.0
|
ND1
|
A:HIS220
|
5.0
|
20.5
|
1.0
|
O1
|
A:SOR404
|
5.0
|
31.2
|
1.0
|
|
Reference:
A.Kovalevsky,
B.L.Hanson,
S.A.Mason,
V.T.Forsyth,
Z.Fisher,
M.Mustyakimov,
M.P.Blakeley,
D.A.Keen,
P.Langan.
Inhibition of D-Xylose Isomerase By Polyols: Atomic Details By Joint X-Ray/Neutron Crystallography. Acta Crystallogr.,Sect.D V. 68 1201 2012.
ISSN: ISSN 0907-4449
PubMed: 22948921
DOI: 10.1107/S0907444912024808
Page generated: Wed Oct 9 18:05:48 2024
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