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Chlorine in PDB 3nw9: Rat Comt in Complex with A Methylpurin-Containing Bisubstrate Inhibitor

Enzymatic activity of Rat Comt in Complex with A Methylpurin-Containing Bisubstrate Inhibitor

All present enzymatic activity of Rat Comt in Complex with A Methylpurin-Containing Bisubstrate Inhibitor:
2.1.1.6;

Protein crystallography data

The structure of Rat Comt in Complex with A Methylpurin-Containing Bisubstrate Inhibitor, PDB code: 3nw9 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) 36.45 / 1.65
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.507, 53.861, 80.257, 90.00, 90.00, 90.00
R / Rfree (%) 16.8 / 20.7

Other elements in 3nw9:

The structure of Rat Comt in Complex with A Methylpurin-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 Comt in Complex with A Methylpurin-Containing Bisubstrate Inhibitor (pdb code 3nw9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Rat Comt in Complex with A Methylpurin-Containing Bisubstrate Inhibitor, PDB code: 3nw9:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3nw9

Go back to Chlorine Binding Sites List in 3nw9
Chlorine binding site 1 out of 4 in the Rat Comt in Complex with A Methylpurin-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 Comt in Complex with A Methylpurin-Containing Bisubstrate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl223

b:19.4
occ:1.00
 OG A:SER72 3.0 18.4 0.5
OG A:SER72 3.1 19.9 0.5
O A:HOH235 3.2 16.9 1.0
O A:HOH274 3.2 23.5 1.0
N A:VAL42 3.3 16.8 1.0
N A:SER72 3.3 16.5 1.0
CA A:ASN41 3.6 17.2 1.0
CB A:SER72 3.7 17.9 0.5
CB A:SER72 3.7 17.7 0.5
CB A:TYR71 3.7 15.3 1.0
CG1 A:VAL42 3.8 12.7 0.3
C A:ASN41 3.9 17.8 1.0
OD2 A:ASP141 4.1 19.7 1.0
CA A:SER72 4.1 17.1 0.5
CA A:SER72 4.1 17.4 0.5
CB A:ASN41 4.2 17.6 1.0
CG2 A:VAL42 4.2 18.6 0.3
CD2 A:TYR71 4.2 17.3 1.0
C A:TYR71 4.2 16.7 1.0
CA A:TYR71 4.2 16.2 1.0
O A:HOH241 4.3 20.9 1.0
O A:HOH331 4.3 15.2 1.0
O A:ALA67 4.3 19.1 1.0
N A:TYR71 4.3 15.5 1.0
CB A:VAL42 4.3 16.9 0.3
CA A:VAL42 4.4 16.7 0.3
CA A:VAL42 4.4 17.7 0.7
ND2 A:ASN41 4.4 19.1 1.0
CB A:VAL42 4.4 18.5 0.7
CG A:TYR71 4.4 15.5 1.0
O A:MET40 4.4 17.4 1.0
CG1 A:VAL42 4.6 22.4 0.7
N A:ASN41 4.8 17.3 1.0
CG A:ASN41 4.9 20.8 1.0
OE2 A:GLU64 4.9 34.6 1.0

Chlorine binding site 2 out of 4 in 3nw9

Go back to Chlorine Binding Sites List in 3nw9
Chlorine binding site 2 out of 4 in the Rat Comt in Complex with A Methylpurin-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 Comt in Complex with A Methylpurin-Containing Bisubstrate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl224

b:23.7
occ:1.00
 O A:HOH268 3.2 26.7 1.0
N A:TYR200 3.2 17.5 1.0
N A:ASP44 3.4 16.7 1.0
N A:ALA45 3.5 17.3 1.0
O A:HOH233 3.7 18.2 1.0
CA A:TYR200 3.9 18.6 1.0
CD1 A:TYR200 4.0 19.9 1.0
CA A:GLU199 4.0 16.5 1.0
CB A:ALA45 4.1 16.9 1.0
CA A:ASP44 4.1 18.1 1.0
C A:GLY43 4.1 16.3 1.0
C A:GLU199 4.1 15.7 1.0
CB A:ASP44 4.1 19.1 1.0
CA A:GLY43 4.2 15.8 1.0
C A:ASP44 4.3 18.1 1.0
CE1 A:TYR200 4.3 23.0 1.0
CA A:ALA45 4.4 17.5 1.0
CG A:TYR200 4.6 20.0 1.0
O A:LEU198 4.7 16.1 1.0
CB A:GLU199 4.8 15.2 1.0
CB A:TYR200 4.9 18.9 1.0
O A:HOH293 4.9 31.2 1.0

Chlorine binding site 3 out of 4 in 3nw9

Go back to Chlorine Binding Sites List in 3nw9
Chlorine binding site 3 out of 4 in the Rat Comt in Complex with A Methylpurin-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 Comt in Complex with A Methylpurin-Containing Bisubstrate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl225

b:40.2
occ:1.00
 N A:CYS191 3.1 19.0 1.0
O A:HOH252 3.2 23.7 1.0
O A:HOH269 3.4 34.4 1.0
CB A:CYS191 3.8 20.7 1.0
CA A:CYS191 3.9 19.2 1.0
CA A:GLU190 3.9 21.5 1.0
O A:CYS191 3.9 19.4 1.0
O A:PHE189 3.9 22.7 1.0
C A:GLU190 4.0 20.1 1.0
O A:HOH362 4.1 39.3 1.0
OE1 A:GLU190 4.1 46.4 1.0
CD A:GLU190 4.2 41.0 1.0
SG A:CYS191 4.2 22.4 1.0
OE2 A:GLU190 4.3 48.9 1.0
C A:CYS191 4.4 19.3 1.0
O A:ARG184 4.5 22.2 1.0
C A:PHE189 4.7 21.0 1.0
CG A:GLU190 4.7 30.9 1.0
O A:HOH356 4.8 37.1 1.0
N A:GLU190 4.8 20.4 1.0
CB A:GLU190 4.9 22.9 1.0
CA A:ARG184 5.0 18.8 1.0

Chlorine binding site 4 out of 4 in 3nw9

Go back to Chlorine Binding Sites List in 3nw9
Chlorine binding site 4 out of 4 in the Rat Comt in Complex with A Methylpurin-Containing Bisubstrate Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Rat Comt in Complex with A Methylpurin-Containing Bisubstrate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl226

b:40.2
occ:1.00
 N A:LYS144 3.0 15.7 1.0
O A:HOH306 3.4 34.4 1.0
CA A:TRP143 3.5 16.3 1.0
O19 A:637228 3.5 23.2 1.0
CG A:LYS144 3.6 16.7 1.0
C A:TRP143 3.7 15.6 1.0
CD1 A:TRP143 3.9 25.8 1.0
CB A:LYS144 4.0 15.3 1.0
CB A:TRP143 4.0 17.7 1.0
CA A:LYS144 4.1 15.1 1.0
C16 A:637228 4.1 20.4 1.0
C18 A:637228 4.2 16.4 1.0
CD A:LYS144 4.3 15.3 1.0
CG A:TRP143 4.3 22.5 1.0
O A:HIS142 4.4 14.3 1.0
CE A:LYS144 4.4 15.7 1.0
N17 A:637228 4.6 16.8 1.0
N A:TRP143 4.6 15.7 1.0
O A:TRP143 4.9 15.4 1.0
C A:HIS142 4.9 15.7 1.0

Reference:

M.Ellermann, R.Paulini, R.Jakob-Roetne, C.Lerner, E.Borroni, D.Roth, A.Ehler, W.B.Schweizer, D.Schlatter, M.G.Rudolph, F.Diederich. Molecular Recognition at the Active Site of Catechol-O-Methyltransferase (Comt): Adenine Replacements in Bisubstrate Inhibitors Chemistry V. 17 6369 2011.
ISSN: ISSN 0947-6539
PubMed: 21538606
DOI: 10.1002/CHEM.201003648
Page generated: Sun Jul 21 01:17:46 2024

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