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Chlorine in PDB 5p9x: Humanized Rat Catechol O-Methyltransferase in Complex with N-[1-[(2R, 3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Propan-2- Yl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide

Enzymatic activity of Humanized Rat Catechol O-Methyltransferase in Complex with N-[1-[(2R, 3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Propan-2- Yl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide

All present enzymatic activity of Humanized Rat Catechol O-Methyltransferase in Complex with N-[1-[(2R, 3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Propan-2- Yl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide:
2.1.1.6;

Protein crystallography data

The structure of Humanized Rat Catechol O-Methyltransferase in Complex with N-[1-[(2R, 3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Propan-2- Yl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide, PDB code: 5p9x 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) 42.49 / 1.12
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.964, 54.087, 80.776, 90.00, 90.00, 90.00
R / Rfree (%) 16 / 18.4

Other elements in 5p9x:

The structure of Humanized Rat Catechol O-Methyltransferase in Complex with N-[1-[(2R, 3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Propan-2- Yl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide 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 Humanized Rat Catechol O-Methyltransferase in Complex with N-[1-[(2R, 3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Propan-2- Yl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide (pdb code 5p9x). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Humanized Rat Catechol O-Methyltransferase in Complex with N-[1-[(2R, 3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Propan-2- Yl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide, PDB code: 5p9x:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5p9x

Go back to Chlorine Binding Sites List in 5p9x
Chlorine binding site 1 out of 2 in the Humanized Rat Catechol O-Methyltransferase in Complex with N-[1-[(2R, 3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Propan-2- Yl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Humanized Rat Catechol O-Methyltransferase in Complex with N-[1-[(2R, 3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Propan-2- Yl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:9.8
occ:1.00
 OG A:SER72 3.1 8.0 0.5
O A:HOH425 3.1 13.7 1.0
O A:HOH462 3.2 9.7 1.0
N A:SER72 3.3 8.1 1.0
N A:VAL42 3.4 8.7 1.0
OG A:SER72 3.4 13.9 0.5
CA A:ASN41 3.6 9.0 1.0
CB A:SER72 3.6 8.9 0.5
CB A:SER72 3.7 9.1 0.5
CB A:TYR71 3.7 8.3 1.0
CG2 A:VAL42 3.8 12.1 0.5
C A:ASN41 4.0 9.0 1.0
O A:HOH454 4.0 12.0 1.0
CA A:SER72 4.1 8.2 0.5
OD2 A:ASP141 4.1 10.6 1.0
CA A:SER72 4.1 8.2 0.5
CB A:ASN41 4.1 9.9 1.0
CD2 A:TYR71 4.2 8.4 1.0
C A:TYR71 4.2 9.0 1.0
N A:TYR71 4.2 8.2 1.0
O A:HOH436 4.2 7.9 1.0
CA A:TYR71 4.2 7.7 1.0
O A:ALA67 4.3 8.6 1.0
ND2 A:ASN41 4.4 9.9 1.0
CB A:VAL42 4.4 8.9 0.5
CG A:TYR71 4.4 8.4 1.0
CA A:VAL42 4.4 8.5 0.5
CB A:VAL42 4.5 8.8 0.5
CA A:VAL42 4.5 8.4 0.5
O A:MET40 4.5 9.4 1.0
O A:HOH522 4.5 19.0 1.0
CG1 A:VAL42 4.7 7.4 0.5
O A:HOH401 4.8 15.3 0.5
N A:ASN41 4.8 8.4 1.0
CG A:ASN41 4.8 11.0 1.0
OE2 A:GLU64 4.9 17.6 1.0

Chlorine binding site 2 out of 2 in 5p9x

Go back to Chlorine Binding Sites List in 5p9x
Chlorine binding site 2 out of 2 in the Humanized Rat Catechol O-Methyltransferase in Complex with N-[1-[(2R, 3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Propan-2- Yl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Humanized Rat Catechol O-Methyltransferase in Complex with N-[1-[(2R, 3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Propan-2- Yl]-5-(4-Fluorophenyl)-2,3-Dihydroxybenzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:13.7
occ:1.00
 O A:HOH523 3.2 16.1 1.0
O A:HOH612 3.2 26.2 1.0
N A:TYR200 3.3 9.1 1.0
N A:ASP44 3.4 9.3 1.0
N A:ALA45 3.5 9.7 1.0
O A:HOH497 3.8 10.5 1.0
CD1 A:TYR200 4.0 11.9 1.0
CB A:ASP44 4.0 13.9 1.0
CA A:TYR200 4.0 9.4 1.0
CA A:ASP44 4.1 10.6 1.0
CA A:GLU199 4.1 7.0 1.0
CB A:ALA45 4.1 13.2 1.0
C A:GLY43 4.2 9.1 1.0
CA A:GLY43 4.2 8.7 1.0
C A:GLU199 4.2 8.0 1.0
CE1 A:TYR200 4.2 12.3 1.0
C A:ASP44 4.3 9.5 1.0
CA A:ALA45 4.4 9.9 1.0
O A:HOH566 4.5 34.7 1.0
CG A:TYR200 4.6 9.6 1.0
O A:LEU198 4.8 9.2 1.0
CB A:GLU199 4.8 7.3 1.0
O A:HOH408 4.9 23.8 1.0
O A:HOH631 4.9 23.5 1.0
CB A:TYR200 5.0 10.3 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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