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Fluorine in PDB 5pa6: Humanized Rat Comt in Complex with 7-(4-Fluorophenyl)Quinoxalin-5-Ol

Enzymatic activity of Humanized Rat Comt in Complex with 7-(4-Fluorophenyl)Quinoxalin-5-Ol

All present enzymatic activity of Humanized Rat Comt in Complex with 7-(4-Fluorophenyl)Quinoxalin-5-Ol:
2.1.1.6;

Protein crystallography data

The structure of Humanized Rat Comt in Complex with 7-(4-Fluorophenyl)Quinoxalin-5-Ol, PDB code: 5pa6 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) 42.66 / 1.29
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.743, 55.863, 78.779, 90.00, 90.00, 90.00
R / Rfree (%) 17 / 19.1

Other elements in 5pa6:

The structure of Humanized Rat Comt in Complex with 7-(4-Fluorophenyl)Quinoxalin-5-Ol also contains other interesting chemical elements:

Magnesium (Mg) 1 atom
Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Humanized Rat Comt in Complex with 7-(4-Fluorophenyl)Quinoxalin-5-Ol (pdb code 5pa6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Humanized Rat Comt in Complex with 7-(4-Fluorophenyl)Quinoxalin-5-Ol, PDB code: 5pa6:

Fluorine binding site 1 out of 1 in 5pa6

Go back to Fluorine Binding Sites List in 5pa6
Fluorine binding site 1 out of 1 in the Humanized Rat Comt in Complex with 7-(4-Fluorophenyl)Quinoxalin-5-Ol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Humanized Rat Comt in Complex with 7-(4-Fluorophenyl)Quinoxalin-5-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:14.8
occ:1.00
 F18 A:7JW302 0.0 14.8 1.0
C15 A:7JW302 1.3 12.7 1.0
C14 A:7JW302 2.4 12.7 1.0
C16 A:7JW302 2.4 13.0 1.0
C4' A:NHE304 3.6 24.0 1.0
C13 A:7JW302 3.6 12.2 1.0
C17 A:7JW302 3.6 12.3 1.0
C5' A:NHE304 3.9 22.9 1.0
C11 A:7JW302 4.1 11.8 1.0
C6' A:NHE304 5.0 23.5 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: Sun Dec 13 12:30:45 2020

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