Atomistry » Nickel » PDB 4d00-4gu7 » 4dvo
Atomistry »
  Nickel »
    PDB 4d00-4gu7 »
      4dvo »

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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy