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

Chlorine binding site 1 out of 2 in 3hvk

Go back to Chlorine Binding Sites List in 3hvk
Chlorine binding site 1 out of 2 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 Chlorine with other atoms in the Cl 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:Cl265

b:12.8
occ:1.00
 OG A:SER115 3.1 16.4 0.7
O A:HOH7 3.1 13.3 1.0
O A:HOH274 3.2 16.9 1.0
N A:SER115 3.4 12.1 1.0
N A:VAL85 3.4 10.7 1.0
OG A:SER115 3.5 12.4 0.3
CA A:ASN84 3.6 11.0 1.0
CB A:SER115 3.7 12.4 0.3
CB A:SER115 3.7 13.2 0.7
CB A:TYR114 3.8 12.0 1.0
CG1 A:VAL85 3.9 10.1 0.3
C A:ASN84 3.9 11.6 1.0
OD2 A:ASP184 4.1 10.6 1.0
CA A:SER115 4.1 12.3 0.3
CA A:SER115 4.1 12.7 0.7
CB A:ASN84 4.1 12.1 1.0
O A:HOH13 4.2 16.2 1.0
CD2 A:TYR114 4.2 11.3 1.0
C A:TYR114 4.2 12.6 1.0
CA A:TYR114 4.3 11.7 1.0
N A:TYR114 4.3 12.3 1.0
CG2 A:VAL85 4.3 14.0 0.3
ND2 A:ASN84 4.3 13.8 1.0
O A:ALA110 4.3 11.8 1.0
CB A:VAL85 4.4 11.2 0.7
O A:HOH345 4.4 10.4 1.0
CG A:TYR114 4.4 10.9 1.0
CB A:VAL85 4.4 11.4 0.3
O A:MET83 4.4 11.7 1.0
CA A:VAL85 4.4 10.7 0.7
CA A:VAL85 4.5 10.9 0.3
CG1 A:VAL85 4.6 16.0 0.7
N A:ASN84 4.8 11.3 1.0
CG A:ASN84 4.8 14.0 1.0

Chlorine binding site 2 out of 2 in 3hvk

Go back to Chlorine Binding Sites List in 3hvk
Chlorine binding site 2 out of 2 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 Chlorine with other atoms in the Cl binding site number 2 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:Cl2

b:15.6
occ:1.00
 O A:HOH338 3.0 39.9 1.0
O A:HOH404 3.1 29.4 1.0
O A:HOH42 3.2 18.5 1.0
N A:TYR243 3.3 11.3 1.0
N A:ASP87 3.4 12.7 1.0
N A:ALA88 3.5 12.6 1.0
O A:HOH5 3.8 11.3 1.0
CD1 A:TYR243 4.0 14.3 1.0
CA A:TYR243 4.0 13.2 1.0
CA A:GLU242 4.0 10.3 1.0
CB A:ASP87 4.1 15.1 1.0
CA A:ASP87 4.1 13.3 1.0
C A:GLY86 4.1 12.0 1.0
CA A:GLY86 4.2 11.0 1.0
C A:GLU242 4.2 10.6 1.0
CB A:ALA88 4.2 14.0 1.0
C A:ASP87 4.3 12.1 1.0
CE1 A:TYR243 4.3 14.7 1.0
CA A:ALA88 4.5 12.1 1.0
CG A:TYR243 4.6 12.8 1.0
O A:LEU241 4.7 10.2 1.0
CB A:GLU242 4.8 10.3 1.0
O A:HOH296 4.8 27.2 1.0
O A:HOH389 4.9 29.6 1.0
CB A:TYR243 5.0 12.5 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 21:05:07 2024

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