Chlorine in PDB 5p96: Rat Catechol O-Methyltransferase in Complex with N-[5-(2-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.40A

Enzymatic activity of Rat Catechol O-Methyltransferase in Complex with N-[5-(2-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.40A

All present enzymatic activity of Rat Catechol O-Methyltransferase in Complex with N-[5-(2-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.40A:
2.1.1.6;

Protein crystallography data

The structure of Rat Catechol O-Methyltransferase in Complex with N-[5-(2-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.40A, PDB code: 5p96 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) 36.72 / 1.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.870, 54.267, 81.075, 90.00, 90.00, 90.00
R / Rfree (%) 11.1 / 14.7

Other elements in 5p96:

The structure of Rat Catechol O-Methyltransferase in Complex with N-[5-(2-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.40A 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-[5-(2-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.40A (pdb code 5p96). 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-[5-(2-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.40A, PDB code: 5p96:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5p96

Go back to Chlorine Binding Sites List in 5p96
Chlorine binding site 1 out of 2 in the Rat Catechol O-Methyltransferase in Complex with N-[5-(2-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.40A


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-(2-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.40A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl305

b:8.5
occ:1.00
 OG A:SER72 3.2 12.0 1.0
O A:HOH448 3.2 11.9 1.0
O A:HOH491 3.2 7.5 1.0
N A:VAL42 3.3 8.1 1.0
N A:SER72 3.4 7.1 1.0
CA A:ASN41 3.6 6.8 1.0
CB A:SER72 3.7 7.7 1.0
CB A:TYR71 3.7 7.4 1.0
CG1 A:VAL42 3.7 10.6 0.5
C A:ASN41 3.9 7.2 1.0
OD2 A:ASP141 4.0 8.0 1.0
CB A:ASN41 4.1 7.1 1.0
O A:HOH493 4.1 12.0 1.0
CA A:SER72 4.1 7.3 1.0
CD2 A:TYR71 4.2 7.2 1.0
O A:ALA67 4.2 7.9 1.0
O A:HOH429 4.3 7.8 1.0
N A:TYR71 4.3 6.3 1.0
C A:TYR71 4.3 7.3 1.0
CA A:TYR71 4.3 6.6 1.0
O A:MET40 4.3 8.0 1.0
CB A:VAL42 4.4 9.0 0.5
ND2 A:ASN41 4.4 7.3 1.0
CG A:TYR71 4.4 6.9 1.0
CB A:VAL42 4.4 9.1 0.5
CA A:VAL42 4.4 8.1 0.5
CA A:VAL42 4.4 8.1 0.5
CG1 A:VAL42 4.7 14.1 0.5
CG2 A:VAL42 4.7 13.6 0.5
N A:ASN41 4.7 6.6 1.0
CG A:ASN41 4.8 8.1 1.0
OE2 A:GLU64 4.9 14.8 1.0
CB A:TYR68 5.0 6.7 1.0
C A:MET40 5.0 7.6 1.0

Chlorine binding site 2 out of 2 in 5p96

Go back to Chlorine Binding Sites List in 5p96
Chlorine binding site 2 out of 2 in the Rat Catechol O-Methyltransferase in Complex with N-[5-(2-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.40A


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-(2-Aminopurin-9- Yl)Pentyl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide at 1.40A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl306

b:14.9
occ:1.00
 O A:HOH626 3.1 28.8 1.0
O A:HOH647 3.2 25.9 1.0
O A:HOH554 3.2 17.5 1.0
N A:TYR200 3.3 8.0 1.0
N A:ASP44 3.4 9.4 1.0
N A:ALA45 3.5 9.3 1.0
O A:HOH492 3.6 10.4 1.0
CA A:GLU199 4.0 6.8 1.0
CD1 A:TYR200 4.1 10.5 1.0
C A:GLY43 4.1 8.6 1.0
CA A:TYR200 4.1 8.6 1.0
CA A:GLY43 4.1 9.5 1.0
CB A:ALA45 4.1 11.8 1.0
C A:GLU199 4.2 6.9 1.0
CA A:ASP44 4.2 9.7 1.0
O A:HOH603 4.2 28.5 1.0
CB A:ASP44 4.3 13.1 1.0
C A:ASP44 4.3 9.3 1.0
CE1 A:TYR200 4.4 11.4 1.0
CA A:ALA45 4.5 10.1 1.0
O A:HOH535 4.5 32.0 1.0
CG A:TYR200 4.7 9.0 1.0
O A:LEU198 4.7 7.3 1.0
CB A:GLU199 4.8 7.1 1.0
O A:HOH438 5.0 23.3 1.0
O A:HOH684 5.0 24.8 1.0

Reference:

C.Lerner, M.G.Rudolph. Crystal Structure of A Comt Complex To Be Published.
Page generated: Sat Dec 12 12:14:40 2020

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