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Chlorine in PDB 5p9e: Rat Catechol O-Methyltransferase in Complex with N-[2-(5-Benzyl-1H-1, 2,4-Triazol-3-Yl)Ethyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.50A

Enzymatic activity of Rat Catechol O-Methyltransferase in Complex with N-[2-(5-Benzyl-1H-1, 2,4-Triazol-3-Yl)Ethyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.50A

All present enzymatic activity of Rat Catechol O-Methyltransferase in Complex with N-[2-(5-Benzyl-1H-1, 2,4-Triazol-3-Yl)Ethyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.50A:
2.1.1.6;

Protein crystallography data

The structure of Rat Catechol O-Methyltransferase in Complex with N-[2-(5-Benzyl-1H-1, 2,4-Triazol-3-Yl)Ethyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.50A, PDB code: 5p9e 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) 40.45 / 1.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.861, 53.716, 80.902, 90.00, 90.00, 90.00
R / Rfree (%) 16.5 / 18.4

Other elements in 5p9e:

The structure of Rat Catechol O-Methyltransferase in Complex with N-[2-(5-Benzyl-1H-1, 2,4-Triazol-3-Yl)Ethyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.50A 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-[2-(5-Benzyl-1H-1, 2,4-Triazol-3-Yl)Ethyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.50A (pdb code 5p9e). 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 N-[2-(5-Benzyl-1H-1, 2,4-Triazol-3-Yl)Ethyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.50A, PDB code: 5p9e:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5p9e

Go back to Chlorine Binding Sites List in 5p9e
Chlorine binding site 1 out of 2 in the Rat Catechol O-Methyltransferase in Complex with N-[2-(5-Benzyl-1H-1, 2,4-Triazol-3-Yl)Ethyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.50A


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-[2-(5-Benzyl-1H-1, 2,4-Triazol-3-Yl)Ethyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.50A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:12.8
occ:1.00
 O A:HOH665 3.1 25.3 1.0
O A:HOH641 3.1 26.9 1.0
O A:HOH561 3.2 15.3 1.0
N A:TYR200 3.3 7.0 1.0
N A:ASP44 3.4 7.3 1.0
N A:ALA45 3.5 7.3 1.0
O A:HOH517 3.6 9.0 1.0
CB A:ALA45 4.0 7.2 1.0
CD1 A:TYR200 4.0 7.4 1.0
CA A:GLU199 4.0 6.1 1.0
CA A:TYR200 4.1 7.4 1.0
C A:GLY43 4.2 6.9 1.0
CA A:GLY43 4.2 6.8 1.0
C A:GLU199 4.2 6.5 1.0
CA A:ASP44 4.2 7.7 1.0
CB A:ASP44 4.3 8.1 1.0
O A:HOH533 4.3 34.0 1.0
CE1 A:TYR200 4.4 8.0 1.0
C A:ASP44 4.4 7.5 1.0
CA A:ALA45 4.4 7.1 1.0
CG A:TYR200 4.7 7.5 1.0
CB A:GLU199 4.8 6.0 1.0
O A:LEU198 4.8 6.2 1.0
O A:HOH697 4.9 24.1 1.0
O A:HOH479 5.0 20.8 1.0

Chlorine binding site 2 out of 2 in 5p9e

Go back to Chlorine Binding Sites List in 5p9e
Chlorine binding site 2 out of 2 in the Rat Catechol O-Methyltransferase in Complex with N-[2-(5-Benzyl-1H-1, 2,4-Triazol-3-Yl)Ethyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.50A


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-[2-(5-Benzyl-1H-1, 2,4-Triazol-3-Yl)Ethyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.50A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:11.4
occ:1.00
 O A:HOH550 2.6 21.5 1.0
O A:HOH421 3.1 7.2 1.0
O A:HOH482 3.3 12.2 1.0
OG A:SER72 3.3 8.2 1.0
N A:VAL42 3.3 6.6 1.0
N A:SER72 3.4 6.1 1.0
CA A:ASN41 3.6 6.4 1.0
CB A:SER72 3.6 6.4 1.0
CB A:TYR71 3.7 5.5 1.0
CG2 A:VAL42 3.7 6.7 0.7
OD2 A:ASP141 3.8 4.5 1.0
C A:ASN41 3.9 6.5 1.0
O A:HOH429 4.1 4.9 1.0
CA A:SER72 4.1 6.5 1.0
CB A:ASN41 4.2 6.4 1.0
CD2 A:TYR71 4.2 5.6 1.0
C A:TYR71 4.2 5.8 1.0
CA A:TYR71 4.3 5.7 1.0
N A:TYR71 4.3 5.5 1.0
CB A:VAL42 4.3 6.8 0.7
O A:MET40 4.3 6.3 1.0
CB A:VAL42 4.3 6.7 0.3
CA A:VAL42 4.4 6.7 0.7
CA A:VAL42 4.4 6.6 0.3
O A:ALA67 4.4 6.1 1.0
ND2 A:ASN41 4.4 6.5 1.0
CG A:TYR71 4.4 5.6 1.0
O A:HOH552 4.4 10.5 1.0
CG1 A:VAL42 4.5 6.8 0.3
N A:ASN41 4.7 6.3 1.0
CG A:ASN41 4.9 7.0 1.0
O A:HOH526 5.0 21.1 1.0
C A:MET40 5.0 6.3 1.0

Reference:

C.Lerner, M.G.Rudolph. Crystal Structure of A Comt Complex To Be Published.
Page generated: Sat Jul 12 07:09:20 2025

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