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Nickel in PDB 3kbn: Room Temperature Structure of D-Xylose Isomerase in Complex with 2NI(2+) Co-Factors and D12-D-Glucose in the Linear Form

Enzymatic activity of Room Temperature Structure of D-Xylose Isomerase in Complex with 2NI(2+) Co-Factors and D12-D-Glucose in the Linear Form

All present enzymatic activity of Room Temperature Structure of D-Xylose Isomerase in Complex with 2NI(2+) Co-Factors and D12-D-Glucose in the Linear Form:
5.3.1.5;

Protein crystallography data

The structure of Room Temperature Structure of D-Xylose Isomerase in Complex with 2NI(2+) Co-Factors and D12-D-Glucose in the Linear Form, PDB code: 3kbn 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 / 1.53
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 94.007, 99.669, 102.862, 90.00, 90.00, 90.00
R / Rfree (%) 13.8 / 18.1

Nickel Binding Sites:

The binding sites of Nickel atom in the Room Temperature Structure of D-Xylose Isomerase in Complex with 2NI(2+) Co-Factors and D12-D-Glucose in the Linear Form (pdb code 3kbn). 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 Structure of D-Xylose Isomerase in Complex with 2NI(2+) Co-Factors and D12-D-Glucose in the Linear Form, PDB code: 3kbn:
Jump to Nickel binding site number: 1; 2; 3;

Nickel binding site 1 out of 3 in 3kbn

Go back to Nickel Binding Sites List in 3kbn
Nickel binding site 1 out of 3 in the Room Temperature Structure of D-Xylose Isomerase in Complex with 2NI(2+) Co-Factors and D12-D-Glucose in the Linear Form


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 1 of Room Temperature Structure of D-Xylose Isomerase in Complex with 2NI(2+) Co-Factors and D12-D-Glucose in the Linear Form within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ni391

b:19.1
occ:0.50
O A:HOH1001 1.8 23.9 1.0
NI A:NI392 1.9 16.4 0.5
NE2 A:HIS220 2.0 26.5 1.0
O2 A:GLO401 2.2 36.5 1.0
OE2 A:GLU217 2.3 25.6 1.0
O1 A:GLO401 2.4 36.5 1.0
CE1 A:HIS220 2.6 26.1 1.0
C1 A:GLO401 2.8 36.5 1.0
OE1 A:GLU217 2.8 27.4 1.0
CD A:GLU217 2.9 17.7 1.0
OD2 A:ASP255 2.9 19.2 0.5
C2 A:GLO401 3.0 36.5 1.0
CD2 A:HIS220 3.2 20.0 1.0
NI A:NI393 3.7 26.8 1.0
OD1 A:ASP257 3.7 21.8 1.0
ND1 A:HIS220 3.8 21.5 1.0
CG A:ASP255 3.8 15.6 0.5
OD1 A:ASP255 3.9 18.0 0.5
OD2 A:ASP257 3.9 23.2 1.0
OD2 A:ASP287 4.1 24.9 1.0
CG A:HIS220 4.1 16.8 1.0
OE2 A:GLU181 4.2 31.3 1.0
C3 A:GLO401 4.2 36.5 1.0
CG A:GLU217 4.3 16.9 1.0
OD1 A:ASP255 4.3 20.7 0.5
CG A:ASP257 4.3 20.6 1.0
O3 A:GLO401 4.5 36.5 1.0
NZ A:LYS183 4.6 22.5 1.0
CE A:LYS183 4.6 21.2 1.0
ND2 A:ASN247 4.8 19.5 1.0
CG A:ASP287 4.8 19.3 1.0
CB A:GLU217 4.8 18.7 1.0
CD A:LYS183 4.9 18.3 1.0

Nickel binding site 2 out of 3 in 3kbn

Go back to Nickel Binding Sites List in 3kbn
Nickel binding site 2 out of 3 in the Room Temperature Structure of D-Xylose Isomerase in Complex with 2NI(2+) Co-Factors and D12-D-Glucose in the Linear Form


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 2 of Room Temperature Structure of D-Xylose Isomerase in Complex with 2NI(2+) Co-Factors and D12-D-Glucose in the Linear Form within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ni392

b:16.4
occ:0.50
OD2 A:ASP255 1.7 19.2 0.5
NI A:NI391 1.9 19.1 0.5
OE2 A:GLU217 2.2 25.6 1.0
OD1 A:ASP255 2.2 18.0 0.5
OD1 A:ASP257 2.2 21.8 1.0
CG A:ASP255 2.3 15.6 0.5
O A:HOH1001 2.5 23.9 1.0
NE2 A:HIS220 2.5 26.5 1.0
CD2 A:HIS220 3.0 20.0 1.0
CG A:ASP257 3.1 20.6 1.0
OD2 A:ASP257 3.3 23.2 1.0
CD A:GLU217 3.3 17.7 1.0
OD1 A:ASP255 3.4 20.7 0.5
O1 A:GLO401 3.5 36.5 1.0
CE1 A:HIS220 3.7 26.1 1.0
CB A:ASP255 3.8 18.4 0.5
CB A:ASP255 3.8 17.8 0.5
OE1 A:GLU217 3.9 27.4 1.0
ND2 A:ASN247 3.9 19.5 1.0
O2 A:GLO401 4.0 36.5 1.0
O A:HOH1017 4.0 22.7 1.0
CG A:ASP255 4.1 21.8 0.5
C1 A:GLO401 4.3 36.5 1.0
CG A:HIS220 4.3 16.8 1.0
O A:HOH1084 4.4 36.3 1.0
CG A:GLU217 4.4 16.9 1.0
CE A:LYS183 4.6 21.2 1.0
CB A:ASP257 4.6 18.8 1.0
ND1 A:HIS220 4.6 21.5 1.0
NZ A:LYS183 4.6 22.5 1.0
C2 A:GLO401 4.8 36.5 1.0
CA A:ASP255 4.9 17.7 0.5
CA A:ASP257 5.0 17.8 1.0
N A:ASP257 5.0 17.4 1.0
CA A:ASP255 5.0 17.1 0.5

Nickel binding site 3 out of 3 in 3kbn

Go back to Nickel Binding Sites List in 3kbn
Nickel binding site 3 out of 3 in the Room Temperature Structure of D-Xylose Isomerase in Complex with 2NI(2+) Co-Factors and D12-D-Glucose in the Linear Form


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 3 of Room Temperature Structure of D-Xylose Isomerase in Complex with 2NI(2+) Co-Factors and D12-D-Glucose in the Linear Form within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ni393

b:26.8
occ:1.00
OE2 A:GLU181 2.0 31.3 1.0
O2 A:GLO401 2.1 36.5 1.0
OE1 A:GLU217 2.1 27.4 1.0
OD2 A:ASP287 2.1 24.9 1.0
O4 A:GLO401 2.2 36.5 1.0
OD2 A:ASP245 2.2 25.5 1.0
CD A:GLU181 3.0 23.0 1.0
C2 A:GLO401 3.1 36.5 1.0
CG A:ASP287 3.2 19.3 1.0
OE1 A:GLU181 3.2 26.2 1.0
C4 A:GLO401 3.2 36.5 1.0
CD A:GLU217 3.3 17.7 1.0
CG A:ASP245 3.3 22.1 1.0
C3 A:GLO401 3.4 36.5 1.0
O3 A:GLO401 3.5 36.5 1.0
CB A:ASP287 3.6 19.4 1.0
NI A:NI391 3.7 19.1 0.5
O A:HOH1096 3.8 35.5 1.0
CB A:ASP245 3.9 19.2 1.0
O A:HOH1001 4.0 23.9 1.0
OE2 A:GLU217 4.1 25.6 1.0
CE1 A:HIS220 4.1 26.1 1.0
CG A:GLU217 4.3 16.9 1.0
CB A:GLU217 4.3 18.7 1.0
OD1 A:ASP287 4.3 20.8 1.0
CG A:GLU181 4.3 20.8 1.0
OD1 A:ASP245 4.4 23.1 1.0
C5 A:GLO401 4.4 36.5 1.0
C1 A:GLO401 4.4 36.5 1.0
NE2 A:HIS220 4.6 26.5 1.0
ND2 A:ASN215 4.8 19.8 1.0
ND1 A:HIS220 5.0 21.5 1.0

Reference:

A.Y.Kovalevsky, L.Hanson, S.Z.Fisher, M.Mustyakimov, S.A.Mason, V.T.Forsyth, M.P.Blakeley, D.A.Keen, T.Wagner, H.L.Carrell, A.K.Katz, J.P.Glusker, P.Langan. Metal Ion Roles and the Movement of Hydrogen During Reaction Catalyzed By D-Xylose Isomerase: A Joint X-Ray and Neutron Diffraction Study. Structure V. 18 688 2010.
ISSN: ISSN 0969-2126
PubMed: 20541506
DOI: 10.1016/J.STR.2010.03.011
Page generated: Wed Oct 9 17:27:04 2024

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