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Chlorine in PDB 5p99: Rat Catechol O-Methyltransferase in Complex with N-[2-[2-(3,4- Dihydroxyphenyl)-2-Oxoethyl]Sulfanylethyl]-5-(4-Fluorophenyl)-2,3- Dihydroxybenzamide at 1.20A

Enzymatic activity of Rat Catechol O-Methyltransferase in Complex with N-[2-[2-(3,4- Dihydroxyphenyl)-2-Oxoethyl]Sulfanylethyl]-5-(4-Fluorophenyl)-2,3- Dihydroxybenzamide at 1.20A

All present enzymatic activity of Rat Catechol O-Methyltransferase in Complex with N-[2-[2-(3,4- Dihydroxyphenyl)-2-Oxoethyl]Sulfanylethyl]-5-(4-Fluorophenyl)-2,3- Dihydroxybenzamide at 1.20A:
2.1.1.6;

Protein crystallography data

The structure of Rat Catechol O-Methyltransferase in Complex with N-[2-[2-(3,4- Dihydroxyphenyl)-2-Oxoethyl]Sulfanylethyl]-5-(4-Fluorophenyl)-2,3- Dihydroxybenzamide at 1.20A, PDB code: 5p99 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) 42.51 / 1.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.992, 53.941, 80.798, 90.00, 90.00, 90.00
R / Rfree (%) 14.6 / 17.7

Other elements in 5p99:

The structure of Rat Catechol O-Methyltransferase in Complex with N-[2-[2-(3,4- Dihydroxyphenyl)-2-Oxoethyl]Sulfanylethyl]-5-(4-Fluorophenyl)-2,3- Dihydroxybenzamide at 1.20A 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-[2-(3,4- Dihydroxyphenyl)-2-Oxoethyl]Sulfanylethyl]-5-(4-Fluorophenyl)-2,3- Dihydroxybenzamide at 1.20A (pdb code 5p99). 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-[2-(3,4- Dihydroxyphenyl)-2-Oxoethyl]Sulfanylethyl]-5-(4-Fluorophenyl)-2,3- Dihydroxybenzamide at 1.20A, PDB code: 5p99:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5p99

Go back to Chlorine Binding Sites List in 5p99
Chlorine binding site 1 out of 2 in the Rat Catechol O-Methyltransferase in Complex with N-[2-[2-(3,4- Dihydroxyphenyl)-2-Oxoethyl]Sulfanylethyl]-5-(4-Fluorophenyl)-2,3- Dihydroxybenzamide at 1.20A


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-[2-(3,4- Dihydroxyphenyl)-2-Oxoethyl]Sulfanylethyl]-5-(4-Fluorophenyl)-2,3- Dihydroxybenzamide at 1.20A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:7.4
occ:1.00
 O A:HOH464 3.1 6.9 1.0
O A:HOH461 3.2 14.7 1.0
N A:SER72 3.3 6.2 1.0
N A:VAL42 3.4 6.8 1.0
OG A:SER72 3.5 13.2 1.0
CA A:ASN41 3.6 5.5 1.0
CB A:SER72 3.7 9.1 1.0
CB A:TYR71 3.7 6.3 1.0
CG2 A:VAL42 3.8 5.4 0.5
C A:ASN41 3.9 6.1 1.0
OD2 A:ASP141 4.0 6.7 1.0
CA A:SER72 4.1 7.2 1.0
CB A:ASN41 4.2 6.3 1.0
O A:ALA67 4.2 7.4 1.0
O A:HOH425 4.2 5.8 1.0
C A:TYR71 4.2 5.8 1.0
N A:TYR71 4.2 5.6 1.0
CA A:TYR71 4.3 5.7 1.0
CD2 A:TYR71 4.3 6.3 1.0
CB A:VAL42 4.3 5.3 0.5
O A:MET40 4.4 6.9 1.0
CA A:VAL42 4.4 5.9 0.5
O A:HOH499 4.4 11.7 1.0
CB A:VAL42 4.4 6.8 0.5
ND2 A:ASN41 4.4 7.5 1.0
CA A:VAL42 4.4 6.8 0.5
CG A:TYR71 4.5 5.1 1.0
CG1 A:VAL42 4.6 10.0 0.5
N A:ASN41 4.8 5.5 1.0
CB A:TYR68 4.8 6.0 1.0
CG A:ASN41 4.9 7.0 1.0

Chlorine binding site 2 out of 2 in 5p99

Go back to Chlorine Binding Sites List in 5p99
Chlorine binding site 2 out of 2 in the Rat Catechol O-Methyltransferase in Complex with N-[2-[2-(3,4- Dihydroxyphenyl)-2-Oxoethyl]Sulfanylethyl]-5-(4-Fluorophenyl)-2,3- Dihydroxybenzamide at 1.20A


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-[2-(3,4- Dihydroxyphenyl)-2-Oxoethyl]Sulfanylethyl]-5-(4-Fluorophenyl)-2,3- Dihydroxybenzamide at 1.20A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl307

b:12.9
occ:1.00
 O A:HOH596 2.9 28.3 1.0
O A:HOH655 3.2 25.8 1.0
O A:HOH559 3.2 15.4 1.0
N A:TYR200 3.3 5.9 1.0
N A:ASP44 3.4 8.7 1.0
N A:ALA45 3.5 7.6 1.0
O A:HOH519 3.6 10.3 1.0
CA A:GLU199 4.0 5.1 1.0
CB A:ALA45 4.1 9.8 1.0
CA A:TYR200 4.1 7.0 1.0
CD1 A:TYR200 4.1 9.4 1.0
C A:GLY43 4.1 7.4 1.0
CA A:GLY43 4.1 8.1 1.0
CA A:ASP44 4.1 9.3 1.0
C A:GLU199 4.2 5.5 1.0
CB A:ASP44 4.2 10.8 1.0
C A:ASP44 4.3 7.9 1.0
CE1 A:TYR200 4.3 9.9 1.0
CA A:ALA45 4.4 7.7 1.0
CG A:TYR200 4.7 9.1 1.0
CB A:GLU199 4.8 5.0 1.0
O A:LEU198 4.8 6.1 1.0
O A:HOH502 4.9 24.0 1.0

Reference:

C.Lerner, M.G.Rudolph. Crystal Structure of A Comt Complex To Be Published.
Page generated: Fri Jul 26 15:02:27 2024

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