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Chlorine in PDB 3hvh: Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Methyladenine-Containing Bisubstrate Inhibitor

Enzymatic activity of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Methyladenine-Containing Bisubstrate Inhibitor

All present enzymatic activity of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Methyladenine-Containing Bisubstrate Inhibitor:
2.1.1.6;

Protein crystallography data

The structure of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Methyladenine-Containing Bisubstrate Inhibitor, PDB code: 3hvh 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) 31.02 / 1.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.587, 56.248, 78.546, 90.00, 90.00, 90.00
R / Rfree (%) 13 / 15.3

Other elements in 3hvh:

The structure of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Methyladenine-Containing Bisubstrate Inhibitor also contains other interesting chemical elements:

Fluorine (F) 1 atom
Magnesium (Mg) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Methyladenine-Containing Bisubstrate Inhibitor (pdb code 3hvh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Methyladenine-Containing Bisubstrate Inhibitor, PDB code: 3hvh:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 3hvh

Go back to Chlorine Binding Sites List in 3hvh
Chlorine binding site 1 out of 3 in the Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Methyladenine-Containing Bisubstrate Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Methyladenine-Containing Bisubstrate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl266

b:20.9
occ:1.00
 O A:SER101 2.7 16.0 1.0
OG A:SER103 2.7 18.9 1.0
O A:HOH371 2.9 21.0 1.0
O A:HOH344 2.9 27.8 1.0
O A:HOH479 3.2 33.7 1.0
N A:SER103 3.6 13.2 1.0
CB A:SER103 3.8 15.9 1.0
C A:SER101 3.9 14.9 1.0
O A:HOH380 4.0 37.0 1.0
C A:PRO102 4.0 14.4 1.0
CA A:SER103 4.0 13.4 1.0
CA A:PRO102 4.4 13.4 1.0
OG A:SER101 4.5 21.2 1.0
N A:PRO102 4.6 13.7 1.0
CB A:SER101 4.7 16.0 1.0
O A:PRO102 4.7 14.4 1.0
O A:HOH37 4.8 18.7 1.0
O A:HOH478 4.8 37.3 1.0
CA A:SER101 5.0 14.6 1.0
O A:TYR100 5.0 12.8 1.0
O A:HOH513 5.0 36.3 1.0

Chlorine binding site 2 out of 3 in 3hvh

Go back to Chlorine Binding Sites List in 3hvh
Chlorine binding site 2 out of 3 in the Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Methyladenine-Containing Bisubstrate Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Methyladenine-Containing Bisubstrate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl267

b:15.7
occ:1.00
 O A:SER229 2.6 16.2 1.0
O A:HOH509 2.6 39.1 1.0
O A:PHE232 2.7 17.1 1.0
O A:VAL226 2.9 13.6 1.0
O A:ARG227 2.9 16.7 1.0
O A:HOH291 2.9 20.7 1.0
C A:ARG227 3.4 14.0 1.0
C A:SER229 3.5 16.4 1.0
N A:SER229 3.7 15.6 1.0
C A:PHE232 3.8 13.2 1.0
CA A:ARG227 3.8 13.1 1.0
C A:VAL226 4.0 11.7 1.0
O A:HOH391 4.0 32.3 1.0
CA A:SER229 4.2 15.3 1.0
N A:GLY228 4.2 14.1 1.0
C A:GLY228 4.2 15.8 1.0
N A:ARG227 4.4 12.1 1.0
SG A:CYS234 4.5 14.4 1.0
N A:SER230 4.6 16.9 1.0
CA A:PHE232 4.6 13.3 1.0
O A:HOH413 4.6 36.9 1.0
CA A:GLY228 4.6 15.4 1.0
N A:PHE232 4.6 13.5 1.0
CB A:PHE232 4.7 13.1 1.0
N A:GLU233 4.7 12.6 1.0
CA A:GLU233 4.8 13.0 1.0
CB A:SER229 4.8 15.2 1.0
CA A:SER230 4.8 18.0 0.5
CA A:SER230 4.9 18.4 0.5
O A:GLY228 4.9 19.9 1.0

Chlorine binding site 3 out of 3 in 3hvh

Go back to Chlorine Binding Sites List in 3hvh
Chlorine binding site 3 out of 3 in the Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Methyladenine-Containing Bisubstrate Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Rat Catechol O-Methyltransferase in Complex with A Catechol-Type, N6- Methyladenine-Containing Bisubstrate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl268

b:22.4
occ:1.00
 O A:HOH361 3.1 28.9 1.0
O A:HOH288 3.3 33.6 1.0
O A:HOH290 3.3 21.1 1.0
N A:TYR243 3.3 11.4 1.0
N A:ASP87 3.5 14.0 1.0
O A:HOH7 3.6 13.6 1.0
N A:ALA88 3.6 14.6 1.0
CA A:GLU242 4.0 10.7 1.0
CB A:ALA88 4.1 15.4 1.0
C A:GLY86 4.1 13.6 1.0
CA A:GLY86 4.1 13.6 1.0
CD1 A:TYR243 4.1 15.1 1.0
CA A:TYR243 4.2 12.3 1.0
C A:GLU242 4.2 11.3 1.0
CA A:ASP87 4.3 14.2 1.0
O A:HOH460 4.3 41.2 1.0
C A:ASP87 4.4 13.5 1.0
CB A:ASP87 4.5 16.1 1.0
CA A:ALA88 4.5 13.7 1.0
O A:HOH430 4.5 33.3 1.0
CE1 A:TYR243 4.5 16.2 1.0
O A:LEU241 4.7 11.0 1.0
CB A:GLU242 4.7 10.7 1.0
CG A:TYR243 4.8 13.2 1.0
N A:GLU242 5.0 10.4 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: Sat Jul 20 21:04:10 2024

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