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Chlorine in PDB 5p9b: Rat Catechol O-Methyltransferase in Complex with N-[2-[[5-(4- Fluorophenyl)-2,3-Dihydroxybenzoyl]Amino]Ethyl]-6-Hydroxypyrimidine- 4-Carboxamide at 1.45A

Enzymatic activity of Rat Catechol O-Methyltransferase in Complex with N-[2-[[5-(4- Fluorophenyl)-2,3-Dihydroxybenzoyl]Amino]Ethyl]-6-Hydroxypyrimidine- 4-Carboxamide at 1.45A

All present enzymatic activity of Rat Catechol O-Methyltransferase in Complex with N-[2-[[5-(4- Fluorophenyl)-2,3-Dihydroxybenzoyl]Amino]Ethyl]-6-Hydroxypyrimidine- 4-Carboxamide at 1.45A:
2.1.1.6;

Protein crystallography data

The structure of Rat Catechol O-Methyltransferase in Complex with N-[2-[[5-(4- Fluorophenyl)-2,3-Dihydroxybenzoyl]Amino]Ethyl]-6-Hydroxypyrimidine- 4-Carboxamide at 1.45A, PDB code: 5p9b 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) 44.64 / 1.45
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.940, 53.644, 80.503, 90.00, 90.00, 90.00
R / Rfree (%) 15.1 / 18.4

Other elements in 5p9b:

The structure of Rat Catechol O-Methyltransferase in Complex with N-[2-[[5-(4- Fluorophenyl)-2,3-Dihydroxybenzoyl]Amino]Ethyl]-6-Hydroxypyrimidine- 4-Carboxamide at 1.45A 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 N-[2-[[5-(4- Fluorophenyl)-2,3-Dihydroxybenzoyl]Amino]Ethyl]-6-Hydroxypyrimidine- 4-Carboxamide at 1.45A (pdb code 5p9b). 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-(4- Fluorophenyl)-2,3-Dihydroxybenzoyl]Amino]Ethyl]-6-Hydroxypyrimidine- 4-Carboxamide at 1.45A, PDB code: 5p9b:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5p9b

Go back to Chlorine Binding Sites List in 5p9b
Chlorine binding site 1 out of 2 in the Rat Catechol O-Methyltransferase in Complex with N-[2-[[5-(4- Fluorophenyl)-2,3-Dihydroxybenzoyl]Amino]Ethyl]-6-Hydroxypyrimidine- 4-Carboxamide at 1.45A


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-(4- Fluorophenyl)-2,3-Dihydroxybenzoyl]Amino]Ethyl]-6-Hydroxypyrimidine- 4-Carboxamide at 1.45A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:6.1
occ:1.00
 O A:HOH460 3.1 5.7 1.0
O A:HOH484 3.2 10.4 1.0
OG A:SER72 3.2 11.8 0.5
N A:VAL42 3.3 6.1 1.0
N A:SER72 3.3 5.8 1.0
OG A:SER72 3.5 2.4 0.5
CA A:ASN41 3.6 5.2 1.0
CB A:SER72 3.7 5.6 0.5
CB A:TYR71 3.7 4.9 1.0
CB A:SER72 3.7 6.7 0.5
CG2 A:VAL42 3.7 5.5 0.5
C A:ASN41 3.9 6.8 1.0
OD2 A:ASP141 3.9 5.5 1.0
CA A:SER72 4.1 4.7 0.5
O A:HOH429 4.1 5.0 1.0
CA A:SER72 4.1 5.8 0.5
CB A:ASN41 4.1 5.5 1.0
O A:ALA67 4.2 5.3 1.0
C A:TYR71 4.2 4.2 1.0
CA A:TYR71 4.2 6.0 1.0
CD2 A:TYR71 4.2 6.8 1.0
N A:TYR71 4.3 4.8 1.0
CB A:VAL42 4.3 6.8 0.5
O A:MET40 4.3 6.0 1.0
CB A:VAL42 4.3 6.8 0.5
CA A:VAL42 4.3 6.6 0.5
CA A:VAL42 4.4 6.5 0.5
ND2 A:ASN41 4.4 5.3 1.0
CG A:TYR71 4.4 4.1 1.0
CG1 A:VAL42 4.6 8.3 0.5
O A:HOH543 4.6 9.2 1.0
N A:ASN41 4.7 4.3 1.0
CG A:ASN41 4.8 7.2 1.0
CB A:TYR68 4.9 4.8 1.0
C A:MET40 5.0 5.0 1.0

Chlorine binding site 2 out of 2 in 5p9b

Go back to Chlorine Binding Sites List in 5p9b
Chlorine binding site 2 out of 2 in the Rat Catechol O-Methyltransferase in Complex with N-[2-[[5-(4- Fluorophenyl)-2,3-Dihydroxybenzoyl]Amino]Ethyl]-6-Hydroxypyrimidine- 4-Carboxamide at 1.45A


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-(4- Fluorophenyl)-2,3-Dihydroxybenzoyl]Amino]Ethyl]-6-Hydroxypyrimidine- 4-Carboxamide at 1.45A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:9.9
occ:1.00
 O A:HOH538 3.2 10.3 1.0
N A:TYR200 3.3 5.9 1.0
N A:ASP44 3.4 6.9 1.0
N A:ALA45 3.5 7.2 1.0
O A:HOH507 3.8 8.8 1.0
CD1 A:TYR200 3.9 8.0 1.0
CA A:TYR200 4.0 5.7 1.0
CA A:GLU199 4.1 5.2 1.0
CA A:ASP44 4.1 7.8 1.0
CB A:ALA45 4.1 8.3 1.0
CB A:ASP44 4.1 8.7 1.0
C A:GLY43 4.1 7.0 1.0
CA A:GLY43 4.2 6.3 1.0
CE1 A:TYR200 4.2 9.7 1.0
C A:GLU199 4.2 6.0 1.0
C A:ASP44 4.3 7.7 1.0
CA A:ALA45 4.4 7.9 1.0
CG A:TYR200 4.6 6.9 1.0
O A:HOH534 4.8 18.5 1.0
CB A:GLU199 4.8 6.4 1.0
O A:LEU198 4.8 6.4 1.0
CB A:TYR200 5.0 6.1 1.0

Reference:

C.Lerner, M.G.Rudolph. Crystal Structure of A Comt Complex To Be Published.
Page generated: Sat Jul 12 07:09:13 2025

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