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Magnesium in PDB 3hvk: Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Purine-Containing Bisubstrate Inhibitor - Humanized Form

Enzymatic activity of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Purine-Containing Bisubstrate Inhibitor - Humanized Form

All present enzymatic activity of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Purine-Containing Bisubstrate Inhibitor - Humanized Form:
2.1.1.6;

Protein crystallography data

The structure of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Purine-Containing Bisubstrate Inhibitor - Humanized Form, PDB code: 3hvk 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) 31.10 / 1.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.285, 54.970, 79.172, 90.00, 90.00, 90.00
R / Rfree (%) 14 / 16.8

Other elements in 3hvk:

The structure of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Purine-Containing Bisubstrate Inhibitor - Humanized Form also contains other interesting chemical elements:

Fluorine (F) 1 atom
Chlorine (Cl) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Purine-Containing Bisubstrate Inhibitor - Humanized Form (pdb code 3hvk). 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 Catechol O-Methyltransferase in Complex with A Catechol-Type, Purine-Containing Bisubstrate Inhibitor - Humanized Form, PDB code: 3hvk:

Magnesium binding site 1 out of 1 in 3hvk

Go back to Magnesium Binding Sites List in 3hvk
Magnesium binding site 1 out of 1 in the Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Purine-Containing Bisubstrate Inhibitor - Humanized Form


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, Purine-Containing Bisubstrate Inhibitor - Humanized Form within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg1

b:9.0
occ:1.00
 OD2 A:ASP212 2.1 10.0 1.0
OD1 A:ASP184 2.1 9.6 1.0
O A:HOH345 2.1 10.4 1.0
O32 A:719267 2.1 9.3 1.0
OD1 A:ASN213 2.1 8.8 1.0
O31 A:719267 2.1 9.0 1.0
C17 A:719267 2.9 8.4 1.0
C11 A:719267 2.9 7.5 1.0
CG A:ASP184 3.1 9.7 1.0
CG A:ASN213 3.1 8.8 1.0
CG A:ASP212 3.1 9.3 1.0
OD2 A:ASP184 3.4 10.6 1.0
ND2 A:ASN213 3.4 9.1 1.0
CB A:ASP212 3.7 8.7 1.0
NZ A:LYS187 3.8 9.0 1.0
O A:HOH312 3.9 20.8 1.0
OD1 A:ASP212 4.1 10.4 1.0
OE2 A:GLU242 4.2 10.2 1.0
C18 A:719267 4.2 9.7 1.0
C7 A:719267 4.3 9.0 1.0
O A:MET83 4.4 11.7 1.0
CB A:ASN213 4.4 8.3 1.0
CB A:ASP184 4.4 9.1 1.0
O A:ASP184 4.6 12.0 1.0
CE A:LYS187 4.6 9.7 1.0
NZ A:LYS89 4.7 10.3 1.0
N26 A:719267 4.8 10.3 1.0
CG1 A:VAL85 4.8 10.1 0.3
OE1 A:GLU242 4.8 10.2 1.0
CA A:ASP184 4.9 8.0 1.0
CD A:GLU242 4.9 10.1 1.0

Reference:

M.Ellermann, R.Jakob-Roetne, C.Lerner, E.Borroni, D.Schlatter, D.Roth, A.Ehler, M.G.Rudolph, F.Diederich. Molecular Recognition at the Active Site of Catechol-O-Methyltransferase: Energetically Favorable Replacement of A Water Molecule Imported By A Bisubstrate Inhibitor. Angew.Chem.Int.Ed.Engl. V. 48 9092 2009.
ISSN: ISSN 1433-7851
PubMed: 19882607
DOI: 10.1002/ANIE.200904410
Page generated: Sun Aug 10 22:06:15 2025

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