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Chlorine in PDB 5p9y: Humanized Rat Catechol O-Methyltransferase in Complex with 6-(4- Fluorophenyl)-8-Hydroxy-3-(5-Pyrrolo[3,2-C]Pyridin-1-Ylpentyl) Quinazolin-4-One

Enzymatic activity of Humanized Rat Catechol O-Methyltransferase in Complex with 6-(4- Fluorophenyl)-8-Hydroxy-3-(5-Pyrrolo[3,2-C]Pyridin-1-Ylpentyl) Quinazolin-4-One

All present enzymatic activity of Humanized Rat Catechol O-Methyltransferase in Complex with 6-(4- Fluorophenyl)-8-Hydroxy-3-(5-Pyrrolo[3,2-C]Pyridin-1-Ylpentyl) Quinazolin-4-One:
2.1.1.6;

Protein crystallography data

The structure of Humanized Rat Catechol O-Methyltransferase in Complex with 6-(4- Fluorophenyl)-8-Hydroxy-3-(5-Pyrrolo[3,2-C]Pyridin-1-Ylpentyl) Quinazolin-4-One, PDB code: 5p9y 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) 33.50 / 1.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.967, 54.212, 81.524, 90.00, 90.00, 90.00
R / Rfree (%) 14.1 / 17.7

Other elements in 5p9y:

The structure of Humanized Rat Catechol O-Methyltransferase in Complex with 6-(4- Fluorophenyl)-8-Hydroxy-3-(5-Pyrrolo[3,2-C]Pyridin-1-Ylpentyl) Quinazolin-4-One 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 6-(4- Fluorophenyl)-8-Hydroxy-3-(5-Pyrrolo[3,2-C]Pyridin-1-Ylpentyl) Quinazolin-4-One (pdb code 5p9y). 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 6-(4- Fluorophenyl)-8-Hydroxy-3-(5-Pyrrolo[3,2-C]Pyridin-1-Ylpentyl) Quinazolin-4-One, PDB code: 5p9y:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5p9y

Go back to Chlorine Binding Sites List in 5p9y
Chlorine binding site 1 out of 2 in the Humanized Rat Catechol O-Methyltransferase in Complex with 6-(4- Fluorophenyl)-8-Hydroxy-3-(5-Pyrrolo[3,2-C]Pyridin-1-Ylpentyl) Quinazolin-4-One


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 6-(4- Fluorophenyl)-8-Hydroxy-3-(5-Pyrrolo[3,2-C]Pyridin-1-Ylpentyl) Quinazolin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:10.3
occ:1.00
 O A:HOH457 3.1 9.7 1.0
O A:HOH437 3.2 17.4 1.0
O A:HOH473 3.3 16.9 1.0
N A:SER72 3.4 9.1 1.0
N A:VAL42 3.4 9.7 1.0
OG A:SER72 3.5 14.4 1.0
CA A:ASN41 3.6 9.1 1.0
CB A:SER72 3.7 10.8 1.0
CB A:TYR71 3.7 9.9 1.0
CG2 A:VAL42 3.8 11.4 0.7
C A:ASN41 4.0 8.8 1.0
CA A:SER72 4.1 9.6 1.0
OD2 A:ASP141 4.1 9.9 1.0
CB A:ASN41 4.1 9.3 1.0
O A:ALA67 4.1 10.0 1.0
N A:TYR71 4.2 9.3 1.0
CA A:TYR71 4.2 9.0 1.0
C A:TYR71 4.2 9.6 1.0
CD1 A:TYR71 4.2 9.6 1.0
CG1 A:VAL42 4.2 14.4 0.3
O A:HOH423 4.3 9.4 1.0
CB A:VAL42 4.4 13.0 0.7
ND2 A:ASN41 4.4 9.3 1.0
CB A:VAL42 4.4 13.0 0.3
CA A:VAL42 4.4 9.8 0.3
CG A:TYR71 4.4 8.7 1.0
CA A:VAL42 4.4 9.4 0.7
O A:MET40 4.4 10.1 1.0
O A:HOH482 4.5 14.8 1.0
N A:ASN41 4.8 9.2 1.0
CG A:ASN41 4.8 10.2 1.0
CB A:TYR68 4.9 9.4 1.0

Chlorine binding site 2 out of 2 in 5p9y

Go back to Chlorine Binding Sites List in 5p9y
Chlorine binding site 2 out of 2 in the Humanized Rat Catechol O-Methyltransferase in Complex with 6-(4- Fluorophenyl)-8-Hydroxy-3-(5-Pyrrolo[3,2-C]Pyridin-1-Ylpentyl) Quinazolin-4-One


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 6-(4- Fluorophenyl)-8-Hydroxy-3-(5-Pyrrolo[3,2-C]Pyridin-1-Ylpentyl) Quinazolin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:16.1
occ:1.00
 O A:HOH532 3.0 24.2 1.0
O A:HOH595 3.1 27.6 1.0
O A:HOH538 3.2 19.3 1.0
N A:TYR200 3.3 9.5 1.0
N A:ASP44 3.5 11.0 1.0
N A:ALA45 3.5 11.7 1.0
O A:HOH469 3.6 13.3 1.0
CA A:GLU199 4.0 9.1 1.0
CB A:ALA45 4.1 14.9 1.0
CA A:TYR200 4.1 9.9 1.0
CD1 A:TYR200 4.1 11.7 1.0
C A:GLY43 4.1 9.7 1.0
C A:GLU199 4.1 9.3 1.0
CA A:GLY43 4.2 12.1 1.0
CA A:ASP44 4.2 11.6 1.0
C A:ASP44 4.3 11.5 1.0
CA A:ALA45 4.4 12.6 1.0
CE1 A:TYR200 4.4 12.2 1.0
CB A:ASP44 4.4 13.5 1.0
CB A:GLU199 4.7 10.3 1.0
O A:LEU198 4.7 10.5 1.0
CG A:TYR200 4.8 11.1 1.0
N A:GLU199 5.0 9.4 1.0
O A:HOH548 5.0 24.0 1.0
O A:HOH612 5.0 22.0 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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