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Magnesium 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
Chlorine (Cl) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium 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 Magnesium atom.
In total only one binding site of Magnesium was 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:

Magnesium binding site 1 out of 1 in 5p9w

Go back to Magnesium Binding Sites List in 5p9w
Magnesium binding site 1 out of 1 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 Magnesium with other atoms in the Mg 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:Mg301

b:9.6
occ:1.00
 O A:HOH425 2.0 9.7 1.0
OD2 A:ASP169 2.1 8.6 1.0
OD1 A:ASP141 2.1 8.9 1.0
O33 A:7JN304 2.1 8.7 1.0
O32 A:7JN304 2.1 9.1 1.0
OD1 A:ASN170 2.2 9.0 1.0
C21 A:7JN304 2.9 8.6 1.0
C13 A:7JN304 2.9 8.0 1.0
CG A:ASP141 3.1 9.1 1.0
CG A:ASN170 3.1 7.6 1.0
CG A:ASP169 3.1 7.8 1.0
OD2 A:ASP141 3.4 10.8 1.0
ND2 A:ASN170 3.4 9.4 1.0
CB A:ASP169 3.7 9.2 1.0
O A:HOH527 3.9 17.6 1.0
NZ A:LYS144 3.9 9.7 1.0
OD1 A:ASP169 4.1 8.7 1.0
C23 A:7JN304 4.2 9.5 1.0
OE2 A:GLU199 4.2 9.0 1.0
C6 A:7JN304 4.3 9.5 1.0
O A:MET40 4.3 10.4 1.0
CB A:ASP141 4.4 9.2 1.0
CB A:ASN170 4.5 8.2 1.0
O A:ASP141 4.7 10.4 1.0
NZ A:LYS46 4.7 9.9 1.0
N24 A:7JN304 4.8 9.1 1.0
CE A:LYS144 4.8 9.9 1.0
OE1 A:GLU199 4.8 10.5 1.0
CA A:ASP141 4.8 7.8 1.0
CG2 A:VAL42 4.9 11.2 0.5
CD A:GLU199 4.9 9.1 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: Mon Sep 30 01:55:25 2024

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