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Chlorine in PDB 5p95: Rat Catechol O-Methyltransferase in Complex with N-[5-(6-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.30A

Enzymatic activity of Rat Catechol O-Methyltransferase in Complex with N-[5-(6-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.30A

All present enzymatic activity of Rat Catechol O-Methyltransferase in Complex with N-[5-(6-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.30A:
2.1.1.6;

Protein crystallography data

The structure of Rat Catechol O-Methyltransferase in Complex with N-[5-(6-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.30A, PDB code: 5p95 was solved by A.Ehler, C.Lerner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.42 / 1.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.994, 54.030, 80.843, 90.00, 90.00, 90.00
R / Rfree (%) 12.1 / 15.7

Other elements in 5p95:

The structure of Rat Catechol O-Methyltransferase in Complex with N-[5-(6-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.30A also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Magnesium (Mg) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Rat Catechol O-Methyltransferase in Complex with N-[5-(6-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.30A (pdb code 5p95). 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 N-[5-(6-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.30A, PDB code: 5p95:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 5p95

Go back to Chlorine Binding Sites List in 5p95
Chlorine binding site 1 out of 3 in the Rat Catechol O-Methyltransferase in Complex with N-[5-(6-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.30A


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 N-[5-(6-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.30A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:7.9
occ:1.00
 O A:HOH499 3.1 7.2 1.0
O A:HOH484 3.2 11.5 1.0
OG A:SER72 3.2 14.7 0.5
N A:VAL42 3.3 7.9 1.0
N A:SER72 3.4 7.0 1.0
OG A:SER72 3.5 4.1 0.5
CA A:ASN41 3.6 6.9 1.0
CB A:SER72 3.7 6.7 0.5
CB A:SER72 3.7 7.9 0.5
CB A:TYR71 3.7 7.3 1.0
CG2 A:VAL42 3.8 6.3 0.5
C A:ASN41 3.9 7.4 1.0
OD2 A:ASP141 3.9 7.5 1.0
CA A:SER72 4.1 6.3 0.5
CA A:SER72 4.1 7.2 0.5
CB A:ASN41 4.1 7.4 1.0
O A:HOH441 4.2 7.6 1.0
O A:ALA67 4.2 7.5 1.0
CD2 A:TYR71 4.2 7.3 1.0
N A:TYR71 4.2 6.6 1.0
C A:TYR71 4.2 6.1 1.0
CA A:TYR71 4.3 6.8 1.0
O A:MET40 4.3 7.6 1.0
CB A:VAL42 4.3 8.2 0.5
CA A:VAL42 4.4 7.4 0.5
ND2 A:ASN41 4.4 7.1 1.0
CB A:VAL42 4.4 8.0 0.5
CA A:VAL42 4.4 7.5 0.5
CG A:TYR71 4.4 6.2 1.0
CG1 A:VAL42 4.6 9.8 0.5
O A:HOH512 4.7 11.1 1.0
N A:ASN41 4.7 6.5 1.0
CG A:ASN41 4.8 8.0 1.0
CB A:TYR68 4.9 7.2 1.0
C A:MET40 5.0 6.5 1.0

Chlorine binding site 2 out of 3 in 5p95

Go back to Chlorine Binding Sites List in 5p95
Chlorine binding site 2 out of 3 in the Rat Catechol O-Methyltransferase in Complex with N-[5-(6-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.30A


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 N-[5-(6-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.30A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:13.3
occ:1.00
 O A:HOH613 2.8 25.8 1.0
O A:HOH688 3.2 24.6 1.0
O A:HOH585 3.3 17.0 1.0
N A:TYR200 3.3 7.7 1.0
N A:ASP44 3.4 9.4 1.0
N A:ALA45 3.5 9.3 1.0
O A:HOH525 3.7 11.0 1.0
CD1 A:TYR200 4.0 10.3 1.0
CA A:GLU199 4.1 7.4 1.0
CA A:TYR200 4.1 8.6 1.0
O A:HOH650 4.1 30.4 1.0
CB A:ALA45 4.1 11.8 1.0
C A:GLY43 4.1 8.6 1.0
CA A:GLY43 4.2 8.5 1.0
CA A:ASP44 4.2 9.9 1.0
C A:GLU199 4.2 7.2 1.0
O A:HOH498 4.3 33.7 1.0
C A:ASP44 4.3 9.4 1.0
CE1 A:TYR200 4.3 10.4 1.0
CB A:ASP44 4.4 11.7 1.0
CA A:ALA45 4.4 9.5 1.0
CG A:TYR200 4.7 9.4 1.0
CB A:GLU199 4.8 7.1 1.0
O A:LEU198 4.8 7.5 1.0
O A:HOH598 4.9 24.5 1.0

Chlorine binding site 3 out of 3 in 5p95

Go back to Chlorine Binding Sites List in 5p95
Chlorine binding site 3 out of 3 in the Rat Catechol O-Methyltransferase in Complex with N-[5-(6-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.30A


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 N-[5-(6-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.30A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:19.9
occ:0.50
 N3 A:77G305 1.2 10.3 0.5
C1 A:77G305 1.2 11.2 0.5
C10 A:77G305 1.7 12.3 0.5
N22 A:77G305 1.9 12.1 0.5
C6 A:77G305 2.5 11.2 0.5
C4 A:77G305 2.6 10.8 0.5
O A:HOH401 2.8 12.7 0.5
O A:HOH410 2.8 16.0 0.5
N A:MET91 2.9 10.6 0.5
N A:MET91 2.9 9.8 0.5
O A:MET89 3.0 10.3 1.0
N14 A:77G305 3.0 12.2 0.5
N5 A:77G305 3.1 10.6 0.5
CA A:GLU90 3.3 9.8 1.0
C A:GLU90 3.5 9.4 1.0
N11 A:77G305 3.6 10.9 0.5
C A:MET89 3.6 9.3 1.0
CB A:MET91 3.7 12.4 0.5
CG A:MET91 3.7 9.6 0.5
C16 A:77G305 3.7 12.8 0.5
N A:GLU90 3.7 10.2 1.0
CB A:MET91 3.8 10.9 0.5
CA A:MET91 3.9 11.0 0.5
CA A:MET91 4.0 9.7 0.5
N A:GLY66 4.0 6.5 1.0
CA A:GLY66 4.0 6.7 1.0
OE2 A:GLU90 4.1 10.0 1.0
O A:GLY117 4.2 14.0 0.5
O A:GLY117 4.3 14.1 0.5
O A:HOH405 4.3 12.6 0.5
CD A:GLU90 4.3 9.5 1.0
OG A:SER119 4.4 13.2 0.5
OE1 A:GLU90 4.4 9.7 1.0
SD A:MET91 4.5 23.0 0.5
CB A:HIS142 4.5 6.8 1.0
C26 A:77G305 4.6 10.8 0.5
O A:HOH440 4.6 10.7 0.5
CB A:GLU90 4.6 11.1 1.0
O A:GLU90 4.7 12.2 1.0
O A:HOH408 4.7 15.2 0.5
CB A:MET89 4.8 9.3 1.0
CA A:MET89 4.8 9.1 1.0
C A:LEU65 5.0 5.8 1.0
CG A:MET91 5.0 17.3 0.5

Reference:

C.Lerner, M.G.Rudolph. Crystal Structure of A Comt Complex To Be Published.
Page generated: Sat Jul 12 07:08:21 2025

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