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Chlorine in PDB 5p9w: Rat Catechol O-Methyltransferase in Complex with 4'-Fluoro-4,5- Dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-Hydroxy-5-[6-(Methylamino)-9H- Purin-9-Yl]Oxolan-2-Yl}Cyclopropyl]Methyl}[1,1'-Biphenyl]-3- Carboxamide

Enzymatic activity of Rat Catechol O-Methyltransferase in Complex with 4'-Fluoro-4,5- Dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-Hydroxy-5-[6-(Methylamino)-9H- Purin-9-Yl]Oxolan-2-Yl}Cyclopropyl]Methyl}[1,1'-Biphenyl]-3- Carboxamide

All present enzymatic activity of Rat Catechol O-Methyltransferase in Complex with 4'-Fluoro-4,5- Dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-Hydroxy-5-[6-(Methylamino)-9H- Purin-9-Yl]Oxolan-2-Yl}Cyclopropyl]Methyl}[1,1'-Biphenyl]-3- Carboxamide:
2.1.1.6;

Protein crystallography data

The structure of Rat Catechol O-Methyltransferase in Complex with 4'-Fluoro-4,5- Dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-Hydroxy-5-[6-(Methylamino)-9H- Purin-9-Yl]Oxolan-2-Yl}Cyclopropyl]Methyl}[1,1'-Biphenyl]-3- Carboxamide, PDB code: 5p9w 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) 45.15 / 1.43
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.814, 54.366, 81.040, 90.00, 90.00, 90.00
R / Rfree (%) 15.8 / 19.1

Other elements in 5p9w:

The structure of Rat Catechol O-Methyltransferase in Complex with 4'-Fluoro-4,5- Dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-Hydroxy-5-[6-(Methylamino)-9H- Purin-9-Yl]Oxolan-2-Yl}Cyclopropyl]Methyl}[1,1'-Biphenyl]-3- Carboxamide 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 4'-Fluoro-4,5- Dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-Hydroxy-5-[6-(Methylamino)-9H- Purin-9-Yl]Oxolan-2-Yl}Cyclopropyl]Methyl}[1,1'-Biphenyl]-3- Carboxamide (pdb code 5p9w). 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 4'-Fluoro-4,5- Dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-Hydroxy-5-[6-(Methylamino)-9H- Purin-9-Yl]Oxolan-2-Yl}Cyclopropyl]Methyl}[1,1'-Biphenyl]-3- Carboxamide, PDB code: 5p9w:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5p9w

Go back to Chlorine Binding Sites List in 5p9w
Chlorine binding site 1 out of 2 in the Rat Catechol O-Methyltransferase in Complex with 4'-Fluoro-4,5- Dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-Hydroxy-5-[6-(Methylamino)-9H- Purin-9-Yl]Oxolan-2-Yl}Cyclopropyl]Methyl}[1,1'-Biphenyl]-3- Carboxamide


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 4'-Fluoro-4,5- Dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-Hydroxy-5-[6-(Methylamino)-9H- Purin-9-Yl]Oxolan-2-Yl}Cyclopropyl]Methyl}[1,1'-Biphenyl]-3- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:16.2
occ:1.00
 O A:HOH572 2.8 36.9 1.0
O A:HOH617 3.2 28.0 1.0
O A:HOH535 3.3 16.9 1.0
N A:TYR200 3.3 11.1 1.0
N A:ASP44 3.4 11.3 1.0
N A:ALA45 3.5 11.2 1.0
O A:HOH480 3.7 12.7 1.0
CD1 A:TYR200 4.0 13.3 1.0
CA A:GLU199 4.0 10.1 1.0
CA A:TYR200 4.1 11.8 1.0
CB A:ALA45 4.1 12.4 1.0
C A:GLY43 4.1 10.5 1.0
CA A:ASP44 4.1 12.7 1.0
CA A:GLY43 4.1 10.7 1.0
C A:GLU199 4.2 10.4 1.0
CB A:ASP44 4.2 13.9 1.0
CE1 A:TYR200 4.3 13.5 1.0
C A:ASP44 4.3 12.7 1.0
CA A:ALA45 4.4 11.8 1.0
CG A:TYR200 4.6 11.5 1.0
O A:LEU198 4.7 10.7 1.0
CB A:GLU199 4.7 10.5 1.0
O A:HOH470 4.9 23.6 1.0
CB A:TYR200 5.0 10.8 1.0
N A:GLU199 5.0 10.0 1.0

Chlorine binding site 2 out of 2 in 5p9w

Go back to Chlorine Binding Sites List in 5p9w
Chlorine binding site 2 out of 2 in the Rat Catechol O-Methyltransferase in Complex with 4'-Fluoro-4,5- Dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-Hydroxy-5-[6-(Methylamino)-9H- Purin-9-Yl]Oxolan-2-Yl}Cyclopropyl]Methyl}[1,1'-Biphenyl]-3- Carboxamide


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 4'-Fluoro-4,5- Dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-Hydroxy-5-[6-(Methylamino)-9H- Purin-9-Yl]Oxolan-2-Yl}Cyclopropyl]Methyl}[1,1'-Biphenyl]-3- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:12.4
occ:1.00
 O A:HOH475 3.1 13.8 1.0
O A:HOH508 3.1 11.2 1.0
N A:VAL42 3.3 11.1 1.0
N A:SER72 3.4 9.2 1.0
OG A:SER72 3.4 12.9 1.0
CA A:ASN41 3.6 9.6 1.0
CB A:SER72 3.6 10.3 1.0
CB A:TYR71 3.7 9.8 1.0
CG2 A:VAL42 3.9 11.2 0.5
C A:ASN41 3.9 10.0 1.0
OD2 A:ASP141 3.9 10.8 1.0
CA A:SER72 4.1 9.4 1.0
CB A:ASN41 4.2 10.2 1.0
O A:HOH425 4.2 9.7 1.0
CD2 A:TYR71 4.2 10.2 1.0
CA A:TYR71 4.3 10.0 1.0
C A:TYR71 4.3 9.8 1.0
N A:TYR71 4.3 9.8 1.0
O A:ALA67 4.3 10.3 1.0
O A:MET40 4.3 10.4 1.0
ND2 A:ASN41 4.4 10.4 1.0
CG A:TYR71 4.4 8.7 1.0
CB A:VAL42 4.4 11.7 0.5
CA A:VAL42 4.4 11.0 0.5
CB A:VAL42 4.4 11.3 0.5
CA A:VAL42 4.5 11.1 0.5
O A:HOH507 4.6 14.2 1.0
CG1 A:VAL42 4.7 13.1 0.5
N A:ASN41 4.7 9.2 1.0
CG A:ASN41 4.8 13.0 1.0
CB A:TYR68 5.0 10.0 1.0
C A:MET40 5.0 9.5 1.0

Reference:

C.Lerner, R.Jakob-Roetne, K.Groebke-Zbinden, B.Buettelmann, M.G.Rudolph. Crystal Structure of A Comt Complex To Be Published.
Page generated: Fri Jul 26 15:04:40 2024

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