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Manganese in PDB 6qrv: X-Ray Radiation Dose Series on Xylose Isomerase - 2.63 Mgy

Enzymatic activity of X-Ray Radiation Dose Series on Xylose Isomerase - 2.63 Mgy

All present enzymatic activity of X-Ray Radiation Dose Series on Xylose Isomerase - 2.63 Mgy:
5.3.1.5;

Protein crystallography data

The structure of X-Ray Radiation Dose Series on Xylose Isomerase - 2.63 Mgy, PDB code: 6qrv was solved by H.Taberman, C.S.Bury, M.J.Van Der Woerd, E.H.Snell, E.F.Garman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.72 / 1.17
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 92.567, 97.577, 102.560, 90.00, 90.00, 90.00
R / Rfree (%) 10.4 / 12.4

Other elements in 6qrv:

The structure of X-Ray Radiation Dose Series on Xylose Isomerase - 2.63 Mgy also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms
Sodium (Na) 2 atoms

Manganese Binding Sites:

The binding sites of Manganese atom in the X-Ray Radiation Dose Series on Xylose Isomerase - 2.63 Mgy (pdb code 6qrv). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 4 binding sites of Manganese where determined in the X-Ray Radiation Dose Series on Xylose Isomerase - 2.63 Mgy, PDB code: 6qrv:
Jump to Manganese binding site number: 1; 2; 3; 4;

Manganese binding site 1 out of 4 in 6qrv

Go back to Manganese Binding Sites List in 6qrv
Manganese binding site 1 out of 4 in the X-Ray Radiation Dose Series on Xylose Isomerase - 2.63 Mgy


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of X-Ray Radiation Dose Series on Xylose Isomerase - 2.63 Mgy within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn414

b:10.9
occ:0.40
MN A:MN414 0.0 10.9 0.4
MN A:MN414 0.8 11.1 0.6
MN A:MN414 1.7 9.3 0.1
OD1 A:ASP257 1.7 13.1 0.6
OD1 A:ASP257 1.9 10.7 0.4
OD2 A:ASP255 1.9 12.7 0.3
O A:HOH574 1.9 16.5 1.0
OE2 A:GLU217 2.0 10.3 0.9
OE2 A:GLU217 2.1 8.0 0.1
OD2 A:ASP255 2.6 12.8 0.7
OD1 A:ASP255 2.6 10.8 0.7
CG A:ASP257 2.6 13.1 0.6
CG A:ASP257 2.8 10.7 0.4
CG A:ASP255 2.8 12.5 0.3
OD2 A:ASP257 2.9 15.0 0.6
CG A:ASP255 2.9 11.3 0.7
NE2 A:HIS220 2.9 10.3 0.7
OD1 A:ASP255 3.0 13.7 0.3
OD2 A:ASP257 3.0 11.0 0.4
CD A:GLU217 3.0 10.0 0.9
HD21 A:ASN247 3.2 11.8 1.0
OE1 A:GLU217 3.3 11.8 0.9
CD A:GLU217 3.3 7.9 0.1
HD22 A:ASN247 3.5 11.8 1.0
NE2 A:HIS220 3.5 9.2 0.3
HD2 A:HIS220 3.6 10.4 0.3
O A:HOH557 3.7 60.4 0.5
ND2 A:ASN247 3.7 9.9 1.0
CD2 A:HIS220 3.7 9.7 0.7
HD2 A:HIS220 3.7 11.6 0.7
O A:HOH539 3.7 36.4 1.0
OE1 A:GLU217 3.9 8.0 0.1
CE1 A:HIS220 3.9 10.0 0.7
CD2 A:HIS220 3.9 8.7 0.3
O A:HOH671 4.0 19.5 0.7
HE1 A:HIS220 4.1 12.0 0.7
CB A:ASP257 4.1 12.2 0.6
CB A:ASP257 4.2 10.7 0.4
O A:HOH525 4.2 12.7 1.0
HA A:ASP257 4.2 11.7 0.4
HA A:ASP257 4.2 12.2 0.6
CB A:ASP255 4.2 11.2 0.3
O A:HOH727 4.3 77.7 0.9
HG2 A:GLU217 4.3 9.4 0.1
OD2 A:ASP287 4.3 13.2 1.0
O A:HOH521 4.4 29.7 1.0
CG A:GLU217 4.4 9.2 0.9
HB3 A:ASP255 4.4 13.4 0.3
HG2 A:GLU217 4.4 11.1 0.9
CB A:ASP255 4.4 10.9 0.7
H A:ASP257 4.4 11.3 0.4
H A:ASP257 4.5 11.3 0.6
CG A:GLU217 4.5 7.8 0.1
HB2 A:ASP257 4.6 14.7 0.6
HB3 A:ASP257 4.6 12.8 0.4
HE3 A:LYS183 4.6 12.8 0.3
O A:ASP287 4.6 11.0 1.0
HZ2 A:LYS183 4.6 13.9 0.3
CA A:ASP257 4.6 10.1 0.6
HB3 A:ASP257 4.6 14.7 0.6
CA A:ASP257 4.6 9.7 0.4
CG A:ASP287 4.6 11.0 1.0
HB2 A:ASP255 4.7 13.4 0.3
CE1 A:HIS220 4.7 9.1 0.3
HZ2 A:LYS289 4.7 18.2 0.6
HB2 A:ASP257 4.7 12.8 0.4
MG A:MG416 4.7 9.9 0.5
HE3 A:LYS183 4.7 14.5 0.7
HB3 A:ASP255 4.8 13.1 0.7
HZ1 A:LYS183 4.8 13.9 0.3
N A:ASP257 4.8 9.4 1.0
HG3 A:GLU217 4.8 11.1 0.9
HZ3 A:LYS289 4.8 18.2 0.6
CG A:HIS220 4.8 8.9 0.7
OD1 A:ASP287 4.9 11.1 1.0
ND1 A:HIS220 4.9 9.5 0.7
MN A:MN415 4.9 14.4 0.5
HB3 A:ASP287 4.9 12.3 1.0
HB2 A:ASP255 4.9 13.1 0.7
CG A:ASN247 5.0 8.7 1.0

Manganese binding site 2 out of 4 in 6qrv

Go back to Manganese Binding Sites List in 6qrv
Manganese binding site 2 out of 4 in the X-Ray Radiation Dose Series on Xylose Isomerase - 2.63 Mgy


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of X-Ray Radiation Dose Series on Xylose Isomerase - 2.63 Mgy within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn414

b:11.1
occ:0.55
MN A:MN414 0.0 11.1 0.6
MN A:MN414 0.8 10.9 0.4
MN A:MN414 1.3 9.3 0.1
OD2 A:ASP255 1.6 12.7 0.3
OE2 A:GLU217 2.0 10.3 0.9
OE2 A:GLU217 2.2 8.0 0.1
NE2 A:HIS220 2.2 10.3 0.7
OD1 A:ASP255 2.2 10.8 0.7
O A:HOH574 2.2 16.5 1.0
OD2 A:ASP255 2.3 12.8 0.7
OD1 A:ASP257 2.3 13.1 0.6
CG A:ASP255 2.5 12.5 0.3
OD1 A:ASP257 2.6 10.7 0.4
CG A:ASP255 2.6 11.3 0.7
OD1 A:ASP255 2.7 13.7 0.3
NE2 A:HIS220 2.9 9.2 0.3
HD2 A:HIS220 2.9 10.4 0.3
CD A:GLU217 3.0 10.0 0.9
CD2 A:HIS220 3.0 9.7 0.7
HD2 A:HIS220 3.1 11.6 0.7
CD2 A:HIS220 3.2 8.7 0.3
CE1 A:HIS220 3.3 10.0 0.7
OE1 A:GLU217 3.3 11.8 0.9
CG A:ASP257 3.3 13.1 0.6
O A:HOH539 3.3 36.4 1.0
CD A:GLU217 3.3 7.9 0.1
CG A:ASP257 3.4 10.7 0.4
HD21 A:ASN247 3.5 11.8 1.0
HE1 A:HIS220 3.5 12.0 0.7
OD2 A:ASP257 3.5 11.0 0.4
OD2 A:ASP257 3.6 15.0 0.6
O A:HOH557 3.8 60.4 0.5
HE3 A:LYS183 3.8 12.8 0.3
O A:HOH671 3.9 19.5 0.7
CB A:ASP255 3.9 11.2 0.3
OE1 A:GLU217 3.9 8.0 0.1
HZ2 A:LYS183 4.0 13.9 0.3
HE3 A:LYS183 4.0 14.5 0.7
HD22 A:ASN247 4.1 11.8 1.0
CE1 A:HIS220 4.1 9.1 0.3
O A:HOH727 4.1 77.7 0.9
CB A:ASP255 4.1 10.9 0.7
ND2 A:ASN247 4.1 9.9 1.0
HB3 A:ASP255 4.1 13.4 0.3
HB2 A:ASP255 4.2 13.4 0.3
CG A:HIS220 4.2 8.9 0.7
O A:HOH525 4.2 12.7 1.0
HZ1 A:LYS183 4.2 13.9 0.3
ND1 A:HIS220 4.3 9.5 0.7
HG2 A:GLU217 4.3 9.4 0.1
CG A:GLU217 4.3 9.2 0.9
HG2 A:GLU217 4.3 11.1 0.9
HB2 A:ASP255 4.4 13.1 0.7
CG A:GLU217 4.4 7.8 0.1
NZ A:LYS183 4.4 11.6 0.3
CG A:HIS220 4.5 8.4 0.3
HZ2 A:LYS183 4.5 17.1 0.7
HE1 A:HIS220 4.5 10.9 0.3
HB3 A:ASP255 4.5 13.1 0.7
CE A:LYS183 4.6 10.7 0.3
O A:HOH521 4.6 29.7 1.0
OD2 A:ASP287 4.7 13.2 1.0
HD2 A:LYS183 4.7 12.0 0.3
CB A:ASP257 4.7 12.2 0.6
H A:ASP257 4.8 11.3 0.4
H A:ASP257 4.8 11.3 0.6
HA A:ASP257 4.8 11.7 0.4
HA A:ASP257 4.8 12.2 0.6
MG A:MG416 4.8 9.9 0.5
HD2 A:LYS183 4.8 12.7 0.7
CB A:ASP257 4.8 10.7 0.4
HG3 A:GLU217 4.8 11.1 0.9
CE A:LYS183 4.8 12.1 0.7
ND1 A:HIS220 4.9 8.7 0.3
HB3 A:GLU217 4.9 9.5 0.1
HA A:ASP255 4.9 12.1 1.0
MN A:MN415 5.0 14.4 0.5
HZ1 A:LYS183 5.0 17.1 0.7
NZ A:LYS183 5.0 14.3 0.7

Manganese binding site 3 out of 4 in 6qrv

Go back to Manganese Binding Sites List in 6qrv
Manganese binding site 3 out of 4 in the X-Ray Radiation Dose Series on Xylose Isomerase - 2.63 Mgy


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of X-Ray Radiation Dose Series on Xylose Isomerase - 2.63 Mgy within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn414

b:9.3
occ:0.05
MN A:MN414 0.0 9.3 0.1
MN A:MN414 1.3 11.1 0.6
MN A:MN414 1.7 10.9 0.4
NE2 A:HIS220 1.8 10.3 0.7
O A:HOH574 2.0 16.5 1.0
NE2 A:HIS220 2.1 9.2 0.3
OE2 A:GLU217 2.2 8.0 0.1
OE2 A:GLU217 2.3 10.3 0.9
CE1 A:HIS220 2.3 10.0 0.7
HE1 A:HIS220 2.4 12.0 0.7
OE1 A:GLU217 2.5 11.8 0.9
OD2 A:ASP255 2.6 12.7 0.3
O A:HOH671 2.6 19.5 0.7
CD A:GLU217 2.7 10.0 0.9
O A:HOH539 2.8 36.4 1.0
OD2 A:ASP255 2.9 12.8 0.7
CD2 A:HIS220 3.0 8.7 0.3
CD A:GLU217 3.0 7.9 0.1
CD2 A:HIS220 3.0 9.7 0.7
CE1 A:HIS220 3.1 9.1 0.3
O A:HOH727 3.1 77.7 0.9
HD2 A:HIS220 3.1 10.4 0.3
OE1 A:GLU217 3.2 8.0 0.1
HE1 A:HIS220 3.3 10.9 0.3
OD1 A:ASP255 3.4 10.8 0.7
HD2 A:HIS220 3.5 11.6 0.7
OD1 A:ASP257 3.5 13.1 0.6
O A:HOH557 3.5 60.4 0.5
ND1 A:HIS220 3.5 9.5 0.7
CG A:ASP255 3.6 12.5 0.3
CG A:ASP255 3.6 11.3 0.7
OD1 A:ASP257 3.6 10.7 0.4
MG A:MG416 3.7 9.9 0.5
HZ2 A:LYS183 3.8 13.9 0.3
CG A:HIS220 3.9 8.9 0.7
HE3 A:LYS183 3.9 12.8 0.3
OD1 A:ASP255 3.9 13.7 0.3
MN A:MN415 3.9 14.4 0.5
OD2 A:ASP287 3.9 13.2 1.0
HD2 A:LYS183 4.0 12.0 0.3
CG A:HIS220 4.1 8.4 0.3
ND1 A:HIS220 4.1 8.7 0.3
HE3 A:LYS183 4.1 14.5 0.7
CG A:GLU217 4.1 9.2 0.9
HD2 A:LYS183 4.2 12.7 0.7
OD2 A:ASP257 4.2 15.0 0.6
HD21 A:ASN247 4.2 11.8 1.0
HD1 A:HIS220 4.2 11.4 0.7
CG A:GLU217 4.2 7.8 0.1
CG A:ASP257 4.3 13.1 0.6
OE2 A:GLU181 4.3 13.0 1.0
OD2 A:ASP257 4.3 11.0 0.4
HG2 A:GLU217 4.3 9.4 0.1
HZ2 A:LYS183 4.4 17.1 0.7
CG A:ASP257 4.4 10.7 0.4
NZ A:LYS183 4.4 11.6 0.3
HG2 A:GLU217 4.4 11.1 0.9
HZ1 A:LYS183 4.4 13.9 0.3
CE A:LYS183 4.5 10.7 0.3
HB3 A:GLU217 4.5 9.5 0.1
HB3 A:GLU217 4.6 10.1 0.9
HO2 A:EDO401 4.6 18.1 1.0
CG A:ASP287 4.7 11.0 1.0
HG3 A:GLU217 4.7 11.1 0.9
HB2 A:GLU217 4.7 9.5 0.1
HD22 A:ASN247 4.8 11.8 1.0
HO1 A:EDO409 4.8 72.5 1.0
HB2 A:GLU217 4.8 10.1 0.9
CD A:LYS183 4.8 10.0 0.3
CB A:GLU217 4.8 8.4 0.9
CB A:GLU217 4.8 7.9 0.1
CE A:LYS183 4.8 12.1 0.7
ND2 A:ASN247 4.8 9.9 1.0
CB A:ASP255 4.8 11.2 0.3
HD1 A:HIS220 4.9 10.4 0.3
CD A:LYS183 4.9 10.5 0.7
HB2 A:ASP255 4.9 13.4 0.3
HG3 A:LYS183 5.0 11.4 0.7
HB3 A:ASP255 5.0 13.4 0.3
HG3 A:GLU217 5.0 9.4 0.1
NZ A:LYS183 5.0 14.3 0.7
CB A:ASP255 5.0 10.9 0.7

Manganese binding site 4 out of 4 in 6qrv

Go back to Manganese Binding Sites List in 6qrv
Manganese binding site 4 out of 4 in the X-Ray Radiation Dose Series on Xylose Isomerase - 2.63 Mgy


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of X-Ray Radiation Dose Series on Xylose Isomerase - 2.63 Mgy within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn415

b:14.4
occ:0.47
MG A:MG416 0.2 9.9 0.5
HO2 A:EDO401 1.3 18.1 1.0
OE1 A:GLU217 1.8 8.0 0.1
OD2 A:ASP245 1.9 13.3 1.0
OD2 A:ASP287 2.0 13.2 1.0
OE2 A:GLU181 2.1 13.0 1.0
O2 A:EDO401 2.1 15.1 1.0
OE1 A:GLU217 2.2 11.8 0.9
O A:HOH671 2.4 19.5 0.7
CD A:GLU181 3.0 12.4 1.0
CD A:GLU217 3.0 7.9 0.1
CG A:ASP287 3.1 11.0 1.0
CG A:ASP245 3.2 11.8 1.0
C2 A:EDO401 3.2 16.4 1.0
OE1 A:GLU181 3.2 14.0 1.0
H22 A:EDO401 3.4 19.7 1.0
HB3 A:ASP287 3.4 12.3 1.0
CD A:GLU217 3.4 10.0 0.9
HB2 A:ASP287 3.4 12.3 1.0
H21 A:EDO401 3.5 19.7 1.0
HB2 A:GLU217 3.5 10.1 0.9
CB A:ASP287 3.5 10.3 1.0
HB2 A:GLU217 3.6 9.5 0.1
HB3 A:ASP245 3.7 12.6 1.0
OE2 A:GLU217 3.7 8.0 0.1
HE1 A:HIS220 3.8 12.0 0.7
O A:HOH709 3.8 17.0 0.9
CB A:ASP245 3.9 10.5 1.0
HB2 A:ASP245 3.9 12.6 1.0
MN A:MN414 3.9 9.3 0.1
CG A:GLU217 4.1 7.8 0.1
O A:HOH574 4.1 16.5 1.0
HE1 A:HIS220 4.1 10.9 0.3
OD1 A:ASP245 4.1 13.2 1.0
OD1 A:ASP287 4.2 11.1 1.0
CG A:GLU217 4.2 9.2 0.9
HG3 A:GLU217 4.2 9.4 0.1
CB A:GLU217 4.3 8.4 0.9
HG3 A:GLU217 4.3 11.1 0.9
CE1 A:HIS220 4.3 10.0 0.7
CB A:GLU217 4.3 7.9 0.1
HD21 A:ASN215 4.3 15.2 1.0
CG A:GLU181 4.3 11.6 1.0
OE2 A:GLU217 4.4 10.3 0.9
O A:HOH727 4.4 77.7 0.9
CE1 A:HIS220 4.4 9.1 0.3
HZ2 A:TRP16 4.4 13.2 1.0
C1 A:EDO401 4.5 16.4 1.0
HG3 A:GLU181 4.5 13.9 1.0
HD22 A:ASN215 4.6 15.2 1.0
HB3 A:GLU217 4.6 10.1 0.9
HG2 A:GLU181 4.6 13.9 1.0
NE2 A:HIS220 4.7 9.2 0.3
H12 A:EDO401 4.7 19.7 1.0
HB3 A:GLU217 4.7 9.5 0.1
ND2 A:ASN215 4.7 12.7 1.0
HO1 A:EDO409 4.8 72.5 1.0
H11 A:EDO401 4.9 19.7 1.0
NE2 A:HIS220 4.9 10.3 0.7
MN A:MN414 4.9 10.9 0.4
HG2 A:GLU217 4.9 9.4 0.1
MN A:MN414 5.0 11.1 0.6
ND1 A:HIS220 5.0 9.5 0.7

Reference:

H.Taberman, C.S.Bury, M.J.Van Der Woerd, E.H.Snell, E.F.Garman. Structural Knowledge or X-Ray Damage? A Case Study on Xylose Isomerase Illustrating Both. J.Synchrotron Radiat. V. 26 931 2019.
ISSN: ESSN 1600-5775
PubMed: 31274415
DOI: 10.1107/S1600577519005599
Page generated: Sun Oct 6 06:02:26 2024

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