Magnesium in PDB 5p9n: Humanized Rat Comt in Complex with 5-(4-Fluorophenyl)-2,3-Dihydroxy-N- [[3-[Hydroxy-(1-Methylindazol-5-Yl)Methyl]Phenyl]Methyl]Benzamide at 1.17A

Enzymatic activity of Humanized Rat Comt in Complex with 5-(4-Fluorophenyl)-2,3-Dihydroxy-N- [[3-[Hydroxy-(1-Methylindazol-5-Yl)Methyl]Phenyl]Methyl]Benzamide at 1.17A

All present enzymatic activity of Humanized Rat Comt in Complex with 5-(4-Fluorophenyl)-2,3-Dihydroxy-N- [[3-[Hydroxy-(1-Methylindazol-5-Yl)Methyl]Phenyl]Methyl]Benzamide at 1.17A:
2.1.1.6;

Protein crystallography data

The structure of Humanized Rat Comt in Complex with 5-(4-Fluorophenyl)-2,3-Dihydroxy-N- [[3-[Hydroxy-(1-Methylindazol-5-Yl)Methyl]Phenyl]Methyl]Benzamide at 1.17A, PDB code: 5p9n was solved by A.Ehler, R.Jakob-Roetne, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.90 / 1.17
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.966, 54.033, 80.720, 90.00, 90.00, 90.00
R / Rfree (%) 13.9 / 18

Other elements in 5p9n:

The structure of Humanized Rat Comt in Complex with 5-(4-Fluorophenyl)-2,3-Dihydroxy-N- [[3-[Hydroxy-(1-Methylindazol-5-Yl)Methyl]Phenyl]Methyl]Benzamide at 1.17A also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Chlorine (Cl) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Humanized Rat Comt in Complex with 5-(4-Fluorophenyl)-2,3-Dihydroxy-N- [[3-[Hydroxy-(1-Methylindazol-5-Yl)Methyl]Phenyl]Methyl]Benzamide at 1.17A (pdb code 5p9n). 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 Humanized Rat Comt in Complex with 5-(4-Fluorophenyl)-2,3-Dihydroxy-N- [[3-[Hydroxy-(1-Methylindazol-5-Yl)Methyl]Phenyl]Methyl]Benzamide at 1.17A, PDB code: 5p9n:

Magnesium binding site 1 out of 1 in 5p9n

Go back to Magnesium Binding Sites List in 5p9n
Magnesium binding site 1 out of 1 in the Humanized Rat Comt in Complex with 5-(4-Fluorophenyl)-2,3-Dihydroxy-N- [[3-[Hydroxy-(1-Methylindazol-5-Yl)Methyl]Phenyl]Methyl]Benzamide at 1.17A


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Humanized Rat Comt in Complex with 5-(4-Fluorophenyl)-2,3-Dihydroxy-N- [[3-[Hydroxy-(1-Methylindazol-5-Yl)Methyl]Phenyl]Methyl]Benzamide at 1.17A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg301

b:8.9
occ:1.00
 OD2 A:ASP169 2.0 9.9 1.0
OD1 A:ASP141 2.1 8.7 1.0
O A:HOH416 2.1 10.7 1.0
O30 A:8JE308 2.1 10.5 0.5
O30 A:7JE307 2.1 10.5 0.5
O29 A:8JE308 2.1 9.9 0.5
O29 A:7JE307 2.1 9.9 0.5
OD1 A:ASN170 2.1 9.0 1.0
C28 A:8JE308 2.9 10.6 0.5
C28 A:7JE307 2.9 10.6 0.5
C27 A:8JE308 2.9 11.2 0.5
C27 A:7JE307 2.9 11.2 0.5
CG A:ASP141 3.0 8.7 1.0
CG A:ASN170 3.1 8.2 1.0
CG A:ASP169 3.1 9.2 1.0
OD2 A:ASP141 3.3 11.7 1.0
ND2 A:ASN170 3.4 9.2 1.0
CB A:ASP169 3.7 9.3 1.0
NZ A:LYS144 3.8 9.7 1.0
O A:HOH518 3.9 28.0 1.0
OD1 A:ASP169 4.1 9.9 1.0
C20 A:8JE308 4.2 10.8 0.5
C20 A:7JE307 4.2 10.8 0.5
OE2 A:GLU199 4.2 9.3 1.0
C21 A:8JE308 4.3 12.3 0.5
C21 A:7JE307 4.3 12.3 0.5
O A:MET40 4.3 11.7 1.0
CB A:ASP141 4.4 8.8 1.0
CB A:ASN170 4.4 8.8 1.0
O A:ASP141 4.6 10.3 1.0
CE A:LYS144 4.7 9.6 1.0
N19 A:8JE308 4.7 12.3 0.5
N19 A:7JE307 4.7 12.3 0.5
NZ A:LYS46 4.8 10.3 1.0
OE1 A:GLU199 4.8 9.6 1.0
CG2 A:VAL42 4.8 11.1 0.5
CA A:ASP141 4.9 8.1 1.0
CD A:GLU199 4.9 9.2 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 Dec 14 21:03:34 2020

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