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Chlorine in PDB 5p98: Rat Catechol O-Methyltransferase in Complex with 5-(4-Fluorophenyl)-2, 3-Dihydroxy-N-(2-Hydroxyethyl)Benzamide at 1.20A

Enzymatic activity of Rat Catechol O-Methyltransferase in Complex with 5-(4-Fluorophenyl)-2, 3-Dihydroxy-N-(2-Hydroxyethyl)Benzamide at 1.20A

All present enzymatic activity of Rat Catechol O-Methyltransferase in Complex with 5-(4-Fluorophenyl)-2, 3-Dihydroxy-N-(2-Hydroxyethyl)Benzamide at 1.20A:
2.1.1.6;

Protein crystallography data

The structure of Rat Catechol O-Methyltransferase in Complex with 5-(4-Fluorophenyl)-2, 3-Dihydroxy-N-(2-Hydroxyethyl)Benzamide at 1.20A, PDB code: 5p98 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 / 1.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.794, 53.911, 80.904, 90.00, 90.00, 90.00
R / Rfree (%) 14.3 / 18

Other elements in 5p98:

The structure of Rat Catechol O-Methyltransferase in Complex with 5-(4-Fluorophenyl)-2, 3-Dihydroxy-N-(2-Hydroxyethyl)Benzamide 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 5-(4-Fluorophenyl)-2, 3-Dihydroxy-N-(2-Hydroxyethyl)Benzamide at 1.20A (pdb code 5p98). 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 5-(4-Fluorophenyl)-2, 3-Dihydroxy-N-(2-Hydroxyethyl)Benzamide at 1.20A, PDB code: 5p98:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 5p98

Go back to Chlorine Binding Sites List in 5p98
Chlorine binding site 1 out of 3 in the Rat Catechol O-Methyltransferase in Complex with 5-(4-Fluorophenyl)-2, 3-Dihydroxy-N-(2-Hydroxyethyl)Benzamide 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 5-(4-Fluorophenyl)-2, 3-Dihydroxy-N-(2-Hydroxyethyl)Benzamide at 1.20A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:5.6
occ:1.00
 OG A:SER72 2.9 12.6 0.3
O A:HOH461 3.1 6.2 1.0
O A:HOH491 3.2 8.9 1.0
N A:VAL42 3.3 5.5 1.0
N A:SER72 3.4 5.3 1.0
OG A:SER72 3.5 4.2 0.7
CA A:ASN41 3.6 4.6 1.0
CB A:SER72 3.7 5.3 0.7
CB A:TYR71 3.7 4.9 1.0
CB A:SER72 3.7 6.0 0.3
CG2 A:VAL42 3.8 5.0 0.5
C A:ASN41 3.9 5.1 1.0
OD2 A:ASP141 3.9 5.8 1.0
O A:HOH431 4.0 4.8 1.0
CA A:SER72 4.1 5.6 0.3
CA A:SER72 4.1 4.8 0.7
O A:ALA67 4.1 5.9 1.0
CB A:ASN41 4.1 4.9 1.0
N A:TYR71 4.2 4.3 1.0
CA A:TYR71 4.2 4.4 1.0
C A:TYR71 4.2 4.4 1.0
CD2 A:TYR71 4.3 6.2 1.0
O A:MET40 4.3 4.7 1.0
CB A:VAL42 4.3 4.5 0.5
CB A:VAL42 4.4 7.1 0.5
CA A:VAL42 4.4 4.9 0.5
CA A:VAL42 4.4 5.8 0.5
ND2 A:ASN41 4.4 4.9 1.0
CG A:TYR71 4.4 4.8 1.0
CG1 A:VAL42 4.5 10.5 0.5
O A:HOH508 4.7 7.7 1.0
N A:ASN41 4.8 5.2 1.0
CG A:ASN41 4.8 6.1 1.0
CB A:TYR68 4.8 5.7 1.0
O A:HOH557 5.0 8.3 1.0

Chlorine binding site 2 out of 3 in 5p98

Go back to Chlorine Binding Sites List in 5p98
Chlorine binding site 2 out of 3 in the Rat Catechol O-Methyltransferase in Complex with 5-(4-Fluorophenyl)-2, 3-Dihydroxy-N-(2-Hydroxyethyl)Benzamide 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 5-(4-Fluorophenyl)-2, 3-Dihydroxy-N-(2-Hydroxyethyl)Benzamide at 1.20A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:11.2
occ:1.00
 O A:HOH610 2.8 27.3 1.0
O A:HOH683 3.3 23.8 1.0
O A:HOH563 3.3 14.7 1.0
N A:TYR200 3.3 5.5 1.0
N A:ASP44 3.4 7.5 1.0
N A:ALA45 3.5 7.9 1.0
O A:HOH542 3.6 8.7 1.0
CD1 A:TYR200 4.0 7.7 1.0
CA A:GLU199 4.1 5.6 1.0
CA A:TYR200 4.1 5.9 1.0
CB A:ALA45 4.1 9.5 1.0
CA A:ASP44 4.2 8.6 1.0
C A:GLY43 4.2 5.8 1.0
C A:GLU199 4.2 5.2 1.0
CA A:GLY43 4.2 6.8 1.0
CE1 A:TYR200 4.3 9.6 1.0
C A:ASP44 4.3 7.0 1.0
CB A:ASP44 4.3 9.9 1.0
O A:HOH562 4.4 31.2 1.0
CA A:ALA45 4.4 8.8 1.0
CG A:TYR200 4.6 8.2 1.0
CB A:GLU199 4.8 4.7 1.0
O A:LEU198 4.8 6.1 1.0
O A:HOH556 4.8 23.8 1.0
CB A:TYR200 5.0 7.3 1.0

Chlorine binding site 3 out of 3 in 5p98

Go back to Chlorine Binding Sites List in 5p98
Chlorine binding site 3 out of 3 in the Rat Catechol O-Methyltransferase in Complex with 5-(4-Fluorophenyl)-2, 3-Dihydroxy-N-(2-Hydroxyethyl)Benzamide at 1.20A


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 5-(4-Fluorophenyl)-2, 3-Dihydroxy-N-(2-Hydroxyethyl)Benzamide at 1.20A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:12.7
occ:1.00
 O A:HOH457 3.0 10.5 1.0
O A:HOH572 3.1 10.3 1.0
O A:HOH472 3.1 7.2 1.0
O A:HOH602 3.1 5.8 0.5
CB A:HIS142 3.4 6.1 1.0
CA A:HIS142 3.6 4.8 1.0
CE3 A:TRP143 3.8 15.2 1.0
N A:TRP143 4.0 4.7 1.0
CZ3 A:TRP143 4.0 19.2 1.0
C A:HIS142 4.1 4.9 1.0
C20 A:77L308 4.1 8.9 1.0
CE A:MET91 4.1 14.8 0.5
CA A:GLY66 4.2 4.8 1.0
C19 A:77L308 4.2 8.2 1.0
OE2 A:GLU90 4.3 6.8 1.0
CG A:MET91 4.4 6.3 0.5
SD A:MET91 4.4 11.8 0.5
OE1 A:GLU90 4.5 6.5 1.0
O A:HOH591 4.5 9.5 0.5
O21 A:77L308 4.5 9.7 1.0
CG A:HIS142 4.7 5.0 1.0
CD A:GLU90 4.8 6.2 1.0
SD A:MET91 4.9 19.7 0.5
N A:HIS142 4.9 4.8 1.0
N A:GLY66 4.9 4.8 1.0
CD2 A:TRP143 5.0 18.8 1.0

Reference:

C.Lerner, M.G.Rudolph. Crystal Structure of A Comt Complex To Be Published.
Page generated: Sat Jul 12 07:08:53 2025

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