Magnesium in PDB 8fum: AIBH1H2 Metalated with Fe in the Presence of Tris

Protein crystallography data

The structure of AIBH1H2 Metalated with Fe in the Presence of Tris, PDB code: 8fum was solved by M.M.Powell, J.Rittle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.58 / 1.48
Space group I 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 82.59, 232.64, 147.636, 90, 92.77, 90
R / Rfree (%) 15.9 / 18.4

Other elements in 8fum:

The structure of AIBH1H2 Metalated with Fe in the Presence of Tris also contains other interesting chemical elements:

Iron (Fe) 12 atoms

Magnesium Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 14;

Binding sites:

The binding sites of Magnesium atom in the AIBH1H2 Metalated with Fe in the Presence of Tris (pdb code 8fum). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 14 binding sites of Magnesium where determined in the AIBH1H2 Metalated with Fe in the Presence of Tris, PDB code: 8fum:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Magnesium binding site 1 out of 14 in 8fum

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Magnesium binding site 1 out of 14 in the AIBH1H2 Metalated with Fe in the Presence of Tris


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of AIBH1H2 Metalated with Fe in the Presence of Tris within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg404

b:25.9
occ:1.00
 O A:HOH736 1.9 34.8 1.0
O A:HOH767 2.0 34.2 1.0
O A:HOH663 2.1 15.6 1.0
O A:HOH756 2.1 23.3 1.0
HG3 A:GLU201 3.3 17.8 1.0
O A:HOH508 3.5 40.6 1.0
HB2 A:ALA205 3.7 15.2 1.0
HG2 A:GLU201 3.8 17.8 1.0
O A:HOH540 4.0 16.7 1.0
CG A:GLU201 4.0 14.8 1.0
OE1 A:GLU204 4.2 13.6 1.0
OE1 A:GLU201 4.4 51.2 1.0
O A:GLU201 4.5 13.7 1.0
O A:HOH755 4.5 24.6 1.0
CB A:ALA205 4.6 12.7 1.0
HA A:ALA205 4.7 15.4 1.0
HD1 A:PHE258 4.7 15.8 1.0
HA A:GLU201 4.7 15.2 1.0
CD A:GLU201 4.7 38.5 1.0
HE1 A:PHE258 4.8 19.4 1.0
HB3 A:GLU204 4.9 18.9 1.0
HB1 A:ALA205 4.9 15.2 1.0
H A:ALA205 5.0 15.0 1.0

Magnesium binding site 2 out of 14 in 8fum

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Magnesium binding site 2 out of 14 in the AIBH1H2 Metalated with Fe in the Presence of Tris


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of AIBH1H2 Metalated with Fe in the Presence of Tris within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg405

b:48.9
occ:1.00
 O A:GLY107 2.0 22.1 1.0
O A:HOH652 2.3 33.2 1.0
C A:GLY107 3.1 20.8 1.0
HA2 A:GLY107 3.5 25.7 1.0
HA3 A:GLY107 3.6 25.7 1.0
CA A:GLY107 3.7 21.4 1.0
O A:HOH503 4.0 31.1 1.0
O A:HOH647 4.2 26.1 1.0
OD1 A:ASP110 4.3 20.0 1.0
N A:PHE108 4.3 18.4 1.0
HA A:PHE108 4.3 23.6 1.0
O A:HOH558 4.4 26.7 1.0
CA A:PHE108 4.6 19.7 1.0
C A:PHE108 4.7 19.2 1.0
O A:PHE108 4.8 16.6 1.0
O A:THR109 4.9 16.3 1.0

Magnesium binding site 3 out of 14 in 8fum

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Magnesium binding site 3 out of 14 in the AIBH1H2 Metalated with Fe in the Presence of Tris


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of AIBH1H2 Metalated with Fe in the Presence of Tris within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg505

b:18.3
occ:1.00
 O D:PRO290 2.1 15.6 1.0
O B:PRO290 2.2 17.9 1.0
O B:HOH804 2.3 21.8 1.0
O D:HOH731 2.3 16.4 1.0
O B:HOH854 2.4 27.0 1.0
C D:PRO290 3.3 15.4 1.0
C B:PRO290 3.3 14.2 1.0
HA D:ASP291 3.4 22.2 1.0
HA B:ASP291 3.6 22.4 1.0
HB2 D:PRO290 3.7 16.4 1.0
O D:HOH868 3.7 31.6 1.0
HB2 B:PRO290 3.8 15.2 1.0
CA D:ASP291 4.2 18.6 1.0
HA D:PRO290 4.2 15.8 1.0
N D:ASP291 4.2 14.1 1.0
N B:ASP291 4.2 13.2 1.0
CA B:ASP291 4.2 18.6 1.0
CA D:PRO290 4.2 13.2 1.0
HA B:PRO290 4.2 17.4 1.0
CA B:PRO290 4.3 14.5 1.0
CB D:PRO290 4.4 13.6 1.0
C B:ASP291 4.5 14.6 1.0
CB B:PRO290 4.5 12.7 1.0
OD1 D:ASP291 4.5 32.2 1.0
O B:HOH621 4.6 17.8 1.0
C D:ASP291 4.6 12.7 1.0
O D:LEU292 4.7 12.6 1.0
O B:LEU292 4.8 11.7 1.0
O B:ASP291 4.8 13.7 1.0
O D:ASP291 4.9 13.4 1.0
HB3 D:PRO290 4.9 16.4 1.0
O D:HOH603 5.0 21.2 1.0

Magnesium binding site 4 out of 14 in 8fum

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Magnesium binding site 4 out of 14 in the AIBH1H2 Metalated with Fe in the Presence of Tris


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of AIBH1H2 Metalated with Fe in the Presence of Tris within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg403

b:53.3
occ:1.00
 O C:HOH541 1.8 49.2 1.0
O C:GLY107 1.9 24.3 1.0
O C:HOH640 2.0 41.0 1.0
O C:HOH511 2.1 36.7 1.0
C C:GLY107 3.0 20.1 1.0
HA2 C:GLY107 3.4 23.9 1.0
HA3 C:GLY107 3.6 23.9 1.0
CA C:GLY107 3.6 19.9 1.0
N C:PHE108 4.2 27.8 1.0
HA C:PHE108 4.2 26.4 1.0
OD1 C:ASP110 4.2 21.9 1.0
O C:HOH545 4.3 24.9 1.0
O C:HOH521 4.4 25.4 1.0
CA C:PHE108 4.5 22.0 1.0
C C:PHE108 4.6 21.3 1.0
O C:PHE108 4.8 20.1 1.0
O C:HOH742 4.9 42.1 1.0
H C:PHE108 4.9 33.3 1.0
O C:THR109 4.9 17.6 1.0

Magnesium binding site 5 out of 14 in 8fum

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Magnesium binding site 5 out of 14 in the AIBH1H2 Metalated with Fe in the Presence of Tris


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of AIBH1H2 Metalated with Fe in the Presence of Tris within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg505

b:30.4
occ:1.00
 O D:HOH668 2.0 19.8 1.0
O D:HOH828 2.1 31.1 1.0
O D:HOH611 2.1 31.2 1.0
O D:HOH671 2.2 29.0 1.0
O D:HOH822 2.2 29.9 1.0
HD21 D:LEU206 3.9 20.0 1.0
O D:VAL176 3.9 13.9 1.0
HD23 D:LEU206 3.9 20.0 1.0
HA D:PRO174 4.1 19.0 1.0
HA D:ALA172 4.2 27.6 1.0
O D:GLY171 4.3 19.5 1.0
CD2 D:LEU206 4.4 16.6 1.0
O D:GLN204 4.4 21.7 1.0
O D:ASP173 4.5 15.5 1.0
O D:ALA172 4.6 19.8 1.0
HB3 D:ASN205 4.7 28.9 1.0
HG D:LEU206 4.7 15.2 1.0
HA D:VAL177 4.7 13.3 1.0
O D:ASN205 4.8 21.5 1.0
O D:HOH661 4.8 18.3 1.0
C D:ALA172 4.9 15.7 1.0
CA D:ALA172 5.0 23.0 1.0

Magnesium binding site 6 out of 14 in 8fum

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Magnesium binding site 6 out of 14 in the AIBH1H2 Metalated with Fe in the Presence of Tris


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 6 of AIBH1H2 Metalated with Fe in the Presence of Tris within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Mg404

b:25.6
occ:0.50
 O E:HOH698 1.8 24.2 1.0
O E:HOH756 2.2 34.1 1.0
O F:HOH630 2.2 42.0 1.0
HD1 E:HIS346 3.4 14.5 1.0
O F:HOH588 3.8 19.4 1.0
O E:HOH597 3.9 25.0 1.0
ND1 E:HIS346 4.2 12.1 1.0
O F:HOH550 4.2 18.3 1.0
HB3 F:GLU283 4.2 15.9 1.0
O F:HOH730 4.2 23.9 1.0
HE1 E:HIS346 4.4 15.3 1.0
O F:GLU283 4.4 13.8 1.0
HA E:HIS346 4.5 11.2 1.0
CE1 E:HIS346 4.7 12.7 1.0

Magnesium binding site 7 out of 14 in 8fum

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Magnesium binding site 7 out of 14 in the AIBH1H2 Metalated with Fe in the Presence of Tris


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 7 of AIBH1H2 Metalated with Fe in the Presence of Tris within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Mg405

b:37.5
occ:1.00
 O E:HOH505 1.9 34.3 1.0
O F:HOH755 2.0 36.3 1.0
O E:HOH792 2.1 42.0 1.0
O E:HOH778 2.2 33.7 1.0
O E:HOH660 4.0 23.2 1.0
OE1 E:GLU318 4.2 20.4 1.0
O F:HOH535 4.3 21.0 1.0
O F:HOH568 4.4 24.7 1.0
OE2 E:GLU318 4.8 17.9 1.0
CD E:GLU318 5.0 16.2 1.0

Magnesium binding site 8 out of 14 in 8fum

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Magnesium binding site 8 out of 14 in the AIBH1H2 Metalated with Fe in the Presence of Tris


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 8 of AIBH1H2 Metalated with Fe in the Presence of Tris within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Mg406

b:15.9
occ:1.00
 O E:HOH740 1.9 39.6 1.0
OD1 E:ASN354 2.0 16.9 1.0
O E:HOH504 2.1 29.9 1.0
O E:HOH674 2.1 21.5 1.0
O E:HOH746 2.2 19.4 1.0
CG E:ASN354 3.1 19.6 1.0
HD21 E:ASN354 3.4 19.1 1.0
ND2 E:ASN354 3.6 15.9 1.0
O E:HOH667 3.8 32.6 1.0
HB2 E:ALA319 4.0 15.3 1.0
HA E:ASN354 4.2 17.6 1.0
CB E:ASN354 4.3 15.6 1.0
HB2 E:ASN354 4.5 18.7 1.0
HD22 E:ASN354 4.5 19.1 1.0
O E:ASN354 4.6 14.5 1.0
CA E:ASN354 4.8 14.6 1.0
CB E:ALA319 4.9 12.7 1.0
HA E:ALA319 4.9 12.8 1.0
HB1 E:ALA319 5.0 15.3 1.0

Magnesium binding site 9 out of 14 in 8fum

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Magnesium binding site 9 out of 14 in the AIBH1H2 Metalated with Fe in the Presence of Tris


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 9 of AIBH1H2 Metalated with Fe in the Presence of Tris within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Mg406

b:19.7
occ:1.00
 O F:HOH579 2.1 21.0 1.0
O F:HOH577 2.1 17.3 1.0
O F:HOH576 2.1 29.2 1.0
O F:HOH748 2.2 27.0 1.0
HE21 F:GLN293 3.5 29.6 1.0
HA F:ASP291 4.1 13.9 1.0
O F:HOH647 4.2 19.5 0.5
HG2 F:GLN293 4.2 15.9 1.0
O F:HOH740 4.2 14.3 1.0
NE2 F:GLN293 4.3 24.7 1.0
O F:HOH728 4.4 27.8 1.0
O F:ASP291 4.6 14.0 1.0
OD1 F:ASP291 4.6 18.2 1.0
HB3 F:ASP291 4.6 14.0 1.0
HE22 F:GLN293 4.7 29.6 1.0
HG3 F:GLN293 4.8 15.9 1.0
CG F:GLN293 4.8 13.3 1.0
CA F:ASP291 4.9 11.6 1.0

Magnesium binding site 10 out of 14 in 8fum

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Magnesium binding site 10 out of 14 in the AIBH1H2 Metalated with Fe in the Presence of Tris


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 10 of AIBH1H2 Metalated with Fe in the Presence of Tris within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Mg404

b:34.0
occ:1.00
 O H:HOH559 2.3 26.0 1.0
O G:HOH622 2.3 22.7 1.0
O G:HOH561 2.3 25.1 1.0
HZ2 G:LYS285 3.7 33.9 1.0
HD3 G:LYS285 4.0 44.8 1.0
OD2 G:ASP281 4.2 24.8 1.0
OE1 H:GLU315 4.4 48.2 1.0
OD1 G:ASP281 4.4 23.4 1.0
NZ G:LYS285 4.6 28.2 1.0
HZ1 G:LYS285 4.6 33.9 1.0
CG G:ASP281 4.7 18.0 1.0
HD12 G:LEU299 4.8 31.3 1.0
HD13 G:LEU299 4.9 31.3 1.0
HG G:SER297 4.9 32.6 1.0
CD G:LYS285 4.9 37.4 1.0

Reference:

M.M.Powell, G.Rao, R.D.Britt, J.Rittle. Enzymatic Hydroxylation of Aliphatic C-H Bonds By A Mn/Fe Cofactor. Biorxiv 2023.
ISSN: ISSN 2692-8205
PubMed: 36945426
DOI: 10.1101/2023.03.10.532131
Page generated: Tue Apr 11 16:14:24 2023

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