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Magnesium in PDB 3nwb: Rat Comt in Complex with A Fluorinated Desoxyribose-Containing Bisubstrate Inhibitor Avoids Hydroxyl Group

Enzymatic activity of Rat Comt in Complex with A Fluorinated Desoxyribose-Containing Bisubstrate Inhibitor Avoids Hydroxyl Group

All present enzymatic activity of Rat Comt in Complex with A Fluorinated Desoxyribose-Containing Bisubstrate Inhibitor Avoids Hydroxyl Group:
2.1.1.6;

Protein crystallography data

The structure of Rat Comt in Complex with A Fluorinated Desoxyribose-Containing Bisubstrate Inhibitor Avoids Hydroxyl Group, PDB code: 3nwb was solved by A.Ehler, D.Schlatter, M.Stihle, J.Benz, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 23.42 / 1.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.389, 55.351, 79.356, 90.00, 90.00, 90.00
R / Rfree (%) 13.2 / 16.4

Other elements in 3nwb:

The structure of Rat Comt in Complex with A Fluorinated Desoxyribose-Containing Bisubstrate Inhibitor Avoids Hydroxyl Group also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Chlorine (Cl) 3 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Rat Comt in Complex with A Fluorinated Desoxyribose-Containing Bisubstrate Inhibitor Avoids Hydroxyl Group (pdb code 3nwb). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Rat Comt in Complex with A Fluorinated Desoxyribose-Containing Bisubstrate Inhibitor Avoids Hydroxyl Group, PDB code: 3nwb:

Magnesium binding site 1 out of 1 in 3nwb

Go back to Magnesium Binding Sites List in 3nwb
Magnesium binding site 1 out of 1 in the Rat Comt in Complex with A Fluorinated Desoxyribose-Containing Bisubstrate Inhibitor Avoids Hydroxyl Group


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Rat Comt in Complex with A Fluorinated Desoxyribose-Containing Bisubstrate Inhibitor Avoids Hydroxyl Group within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg222

b:11.2
occ:1.00
 O A:HOH336 2.0 12.6 1.0
O22 A:659226 2.1 11.1 1.0
OD1 A:ASP141 2.1 11.1 1.0
OD2 A:ASP169 2.1 11.9 1.0
O21 A:659226 2.1 10.8 1.0
OD1 A:ASN170 2.1 10.7 1.0
HO21 A:659226 2.2 12.9 1.0
HO22 A:659226 2.8 13.3 1.0
C9 A:659226 2.9 10.3 1.0
C14 A:659226 2.9 10.4 1.0
HD22 A:ASN170 3.0 13.5 1.0
CG A:ASP141 3.0 10.9 1.0
CG A:ASN170 3.1 10.3 1.0
HZ1 A:LYS144 3.1 12.9 1.0
CG A:ASP169 3.2 11.5 1.0
OD2 A:ASP141 3.3 13.0 1.0
HB3 A:ASP169 3.3 12.0 1.0
ND2 A:ASN170 3.4 11.2 1.0
HZ2 A:LYS144 3.7 12.9 1.0
CB A:ASP169 3.8 10.0 1.0
NZ A:LYS144 3.8 10.7 1.0
O A:HOH311 3.9 22.8 1.0
HG12 A:VAL42 4.0 18.4 0.5
HN25 A:659226 4.0 14.9 1.0
OD1 A:ASP169 4.2 12.6 1.0
HZ2 A:LYS46 4.2 15.1 1.0
OE2 A:GLU199 4.2 12.0 1.0
HB2 A:ASP169 4.2 12.0 1.0
C10 A:659226 4.2 10.5 1.0
HA A:VAL42 4.3 15.8 0.5
C13 A:659226 4.3 11.1 1.0
O A:MET40 4.3 14.1 1.0
HD21 A:ASN170 4.3 13.5 1.0
HA A:VAL42 4.3 15.9 0.5
HE3 A:LYS144 4.3 13.1 1.0
HZ1 A:LYS46 4.4 15.1 1.0
HA A:ASP141 4.4 11.6 1.0
CB A:ASP141 4.4 10.4 1.0
HZ3 A:LYS144 4.5 12.9 1.0
CB A:ASN170 4.5 10.1 1.0
HB2 A:MET40 4.5 16.7 1.0
HB2 A:ASN170 4.6 12.1 1.0
H10 A:659226 4.6 12.6 1.0
CE A:LYS144 4.7 10.9 1.0
O A:ASP141 4.7 13.3 1.0
NZ A:LYS46 4.7 12.6 1.0
N25 A:659226 4.8 12.4 1.0
OE1 A:GLU199 4.8 11.9 1.0
HB2 A:ASP141 4.8 12.5 1.0
HB A:VAL42 4.8 18.3 0.5
CG1 A:VAL42 4.9 15.4 0.5
HG23 A:VAL42 4.9 19.6 0.5
CA A:ASP141 4.9 9.7 1.0
CD A:GLU199 4.9 11.1 1.0
HH A:TYR147 5.0 11.3 1.0

Reference:

M.Ellermann, C.Lerner, G.Burgy, A.Ehler, C.Bissantz, R.Jakob-Roetne, R.Paulini, O.Allemann, H.Tissot, D.Grunstein, M.Stihle, F.Diederich, M.G.Rudolph. Catechol-O-Methyltransferase in Complex with Substituted 3'-Deoxyribose Bisubstrate Inhibitors Acta Crystallogr.,Sect.D V. 68 253 2012.
ISSN: ISSN 0907-4449
PubMed: 22349227
DOI: 10.1107/S0907444912001138
Page generated: Mon Aug 11 01:00:35 2025

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