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Chlorine in PDB 5p97: Rat Catechol O-Methyltransferase in Complex with 5-(4-Fluorophenyl)-2, 3-Dihydroxy-N-[(1-Methylimidazol-4-Yl)Methyl]Benzamide at 1.30A

Enzymatic activity of Rat Catechol O-Methyltransferase in Complex with 5-(4-Fluorophenyl)-2, 3-Dihydroxy-N-[(1-Methylimidazol-4-Yl)Methyl]Benzamide at 1.30A

All present enzymatic activity of Rat Catechol O-Methyltransferase in Complex with 5-(4-Fluorophenyl)-2, 3-Dihydroxy-N-[(1-Methylimidazol-4-Yl)Methyl]Benzamide at 1.30A:
2.1.1.6;

Protein crystallography data

The structure of Rat Catechol O-Methyltransferase in Complex with 5-(4-Fluorophenyl)-2, 3-Dihydroxy-N-[(1-Methylimidazol-4-Yl)Methyl]Benzamide at 1.30A, PDB code: 5p97 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) 44.75 / 1.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.234, 53.978, 80.025, 90.00, 90.00, 90.00
R / Rfree (%) 16.5 / 18.9

Other elements in 5p97:

The structure of Rat Catechol O-Methyltransferase in Complex with 5-(4-Fluorophenyl)-2, 3-Dihydroxy-N-[(1-Methylimidazol-4-Yl)Methyl]Benzamide at 1.30A 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-[(1-Methylimidazol-4-Yl)Methyl]Benzamide at 1.30A (pdb code 5p97). 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-[(1-Methylimidazol-4-Yl)Methyl]Benzamide at 1.30A, PDB code: 5p97:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 5p97

Go back to Chlorine Binding Sites List in 5p97
Chlorine binding site 1 out of 3 in the Rat Catechol O-Methyltransferase in Complex with 5-(4-Fluorophenyl)-2, 3-Dihydroxy-N-[(1-Methylimidazol-4-Yl)Methyl]Benzamide at 1.30A


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-[(1-Methylimidazol-4-Yl)Methyl]Benzamide at 1.30A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:16.8
occ:1.00
 O A:HOH551 2.9 37.5 1.0
O A:HOH511 3.3 18.2 1.0
N A:TYR200 3.3 10.0 1.0
N A:ASP44 3.4 12.3 1.0
O A:HOH624 3.4 31.8 1.0
N A:ALA45 3.5 11.6 1.0
O A:HOH484 3.7 12.1 1.0
CD1 A:TYR200 4.0 12.5 1.0
CA A:GLU199 4.0 9.1 1.0
CA A:TYR200 4.1 11.9 1.0
CA A:ASP44 4.1 13.0 1.0
C A:GLY43 4.1 11.5 1.0
CA A:GLY43 4.1 10.8 1.0
CB A:ASP44 4.1 14.8 1.0
CB A:ALA45 4.2 12.2 1.0
C A:GLU199 4.2 9.5 1.0
CE1 A:TYR200 4.3 13.4 1.0
C A:ASP44 4.3 11.9 1.0
CA A:ALA45 4.5 11.2 1.0
CG A:TYR200 4.7 12.1 1.0
O A:LEU198 4.8 9.6 1.0
CB A:GLU199 4.8 9.3 1.0
O A:HOH422 4.8 26.3 1.0
CB A:TYR200 5.0 11.5 1.0

Chlorine binding site 2 out of 3 in 5p97

Go back to Chlorine Binding Sites List in 5p97
Chlorine binding site 2 out of 3 in the Rat Catechol O-Methyltransferase in Complex with 5-(4-Fluorophenyl)-2, 3-Dihydroxy-N-[(1-Methylimidazol-4-Yl)Methyl]Benzamide at 1.30A


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-[(1-Methylimidazol-4-Yl)Methyl]Benzamide at 1.30A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:10.6
occ:1.00
 O A:HOH534 3.0 13.7 0.3
O A:HOH456 3.2 10.1 1.0
O A:HOH438 3.2 14.9 1.0
OG A:SER72 3.2 10.2 0.5
N A:VAL42 3.4 9.2 1.0
N A:SER72 3.4 10.0 1.0
OG A:SER72 3.4 14.1 0.5
CA A:ASN41 3.6 9.4 1.0
CB A:SER72 3.6 10.4 0.5
CB A:SER72 3.7 11.3 0.5
CB A:TYR71 3.7 10.2 1.0
CG2 A:VAL42 3.8 7.7 0.5
C A:ASN41 3.9 9.5 1.0
OD2 A:ASP141 4.0 10.0 1.0
CA A:SER72 4.1 10.2 0.5
CA A:SER72 4.1 10.7 0.5
CD2 A:TYR71 4.2 10.2 1.0
CB A:ASN41 4.2 9.8 1.0
O A:HOH430 4.2 13.6 1.0
C A:TYR71 4.2 9.9 1.0
N A:TYR71 4.3 9.9 1.0
CA A:TYR71 4.3 10.4 1.0
O A:HOH428 4.3 8.9 1.0
ND2 A:ASN41 4.3 11.7 1.0
CB A:VAL42 4.3 9.7 0.5
O A:ALA67 4.4 10.4 1.0
CG A:TYR71 4.4 9.8 1.0
O A:MET40 4.4 10.2 1.0
CA A:VAL42 4.4 9.4 0.5
CB A:VAL42 4.4 10.4 0.5
CA A:VAL42 4.4 9.8 0.5
CG1 A:VAL42 4.7 11.0 0.5
N A:ASN41 4.8 9.4 1.0
CG A:ASN41 4.8 11.3 1.0

Chlorine binding site 3 out of 3 in 5p97

Go back to Chlorine Binding Sites List in 5p97
Chlorine binding site 3 out of 3 in the Rat Catechol O-Methyltransferase in Complex with 5-(4-Fluorophenyl)-2, 3-Dihydroxy-N-[(1-Methylimidazol-4-Yl)Methyl]Benzamide at 1.30A


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-[(1-Methylimidazol-4-Yl)Methyl]Benzamide at 1.30A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:21.0
occ:1.00
 O A:HOH402 3.2 16.6 1.0
N A:SER119 3.3 16.1 1.0
OG A:SER119 3.4 15.4 0.3
O A:HOH562 3.5 18.8 1.0
O A:HOH555 3.5 34.3 1.0
O A:HOH505 3.5 20.5 1.0
CD2 A:HIS142 3.7 9.8 1.0
CA A:ALA118 3.9 16.4 1.0
CB A:SER119 4.0 15.9 0.3
OG A:SER119 4.0 16.0 0.7
CB A:SER119 4.0 15.8 0.7
C A:ALA118 4.1 16.3 1.0
CD1 A:TRP143 4.2 23.3 1.0
CB A:ALA118 4.2 17.4 1.0
CB A:MET91 4.2 14.7 0.5
CB A:MET91 4.2 13.8 0.5
SD A:MET91 4.3 23.4 0.5
CA A:SER119 4.3 15.9 0.3
CA A:SER119 4.3 15.8 0.7
CG A:MET91 4.5 15.7 0.5
CG A:HIS142 4.5 7.7 1.0
CG A:MET91 4.6 17.7 0.5
CB A:HIS142 4.6 8.2 1.0
NE2 A:HIS142 4.8 10.3 1.0
NE1 A:TRP143 4.8 24.8 1.0
O A:HOH500 4.9 20.3 1.0
OD2 A:ASP150 4.9 15.2 1.0
CG A:ARG146 4.9 12.5 1.0
O A:GLY117 5.0 15.5 1.0

Reference:

C.Lerner, M.G.Rudolph. Crystal Structure of A Comt Complex To Be Published.
Page generated: Fri Jul 26 15:02:14 2024

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