Atomistry » Chlorine » PDB 3hl7-3hwg » 3hvk
Atomistry »
  Chlorine »
    PDB 3hl7-3hwg »
      3hvk »

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 Dec 12 09:46:33 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy