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Fluorine in PDB 5p9o: Humanized Rat Comt in Complex with 7-Fluoro-5,6-Bis(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One

Enzymatic activity of Humanized Rat Comt in Complex with 7-Fluoro-5,6-Bis(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One

All present enzymatic activity of Humanized Rat Comt in Complex with 7-Fluoro-5,6-Bis(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One:
2.1.1.6;

Protein crystallography data

The structure of Humanized Rat Comt in Complex with 7-Fluoro-5,6-Bis(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One, PDB code: 5p9o 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) 45.40 / 1.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.711, 54.666, 81.533, 90.00, 90.00, 90.00
R / Rfree (%) 14.9 / 18.8

Other elements in 5p9o:

The structure of Humanized Rat Comt in Complex with 7-Fluoro-5,6-Bis(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One 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-Fluoro-5,6-Bis(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One (pdb code 5p9o). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Humanized Rat Comt in Complex with 7-Fluoro-5,6-Bis(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One, PDB code: 5p9o:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 5p9o

Go back to Fluorine Binding Sites List in 5p9o
Fluorine binding site 1 out of 3 in the Humanized Rat Comt in Complex with 7-Fluoro-5,6-Bis(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One


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-Fluoro-5,6-Bis(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:7.6
occ:1.00
 F06 A:7JF301 0.0 7.6 1.0
C01 A:7JF301 1.4 6.8 1.0
C04 A:7JF301 2.3 7.1 1.0
C02 A:7JF301 2.4 7.6 1.0
O05 A:7JF301 2.7 7.3 1.0
C14 A:7JF301 2.8 7.5 1.0
OE2 A:GLU199 2.9 7.6 1.0
C26 A:7JF301 3.0 7.5 1.0
CD1 A:LEU198 3.2 13.9 1.0
CD A:GLU199 3.4 8.1 1.0
ND2 A:ASN170 3.5 7.9 1.0
C15 A:7JF301 3.6 6.6 1.0
OE1 A:GLU199 3.6 7.9 1.0
C03 A:7JF301 3.6 7.2 1.0
CH2 A:TRP38 3.7 10.5 1.0
CZ2 A:TRP38 3.8 10.2 1.0
C22 A:7JF301 3.8 8.6 1.0
C25 A:7JF301 4.1 9.2 1.0
C16 A:7JF301 4.1 7.1 1.0
CG A:LEU198 4.3 12.5 1.0
CG A:ASN170 4.4 7.5 1.0
CG A:GLU199 4.4 7.8 1.0
CB A:MET40 4.6 8.2 1.0
N20 A:7JF301 4.7 7.0 1.0
OD1 A:ASN170 4.7 7.7 1.0
O A:VAL173 4.7 8.4 1.0
C23 A:7JF301 4.7 9.4 1.0
MG A:MG309 4.7 6.8 1.0
C07 A:7JF301 4.8 8.3 1.0
CA A:MET40 4.8 7.3 1.0
C24 A:7JF301 4.8 9.5 1.0
CD2 A:LEU198 4.9 13.3 1.0

Fluorine binding site 2 out of 3 in 5p9o

Go back to Fluorine Binding Sites List in 5p9o
Fluorine binding site 2 out of 3 in the Humanized Rat Comt in Complex with 7-Fluoro-5,6-Bis(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Humanized Rat Comt in Complex with 7-Fluoro-5,6-Bis(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:19.5
occ:1.00
 F13 A:7JF301 0.0 19.5 1.0
C10 A:7JF301 1.4 12.9 1.0
C11 A:7JF301 2.4 10.2 1.0
C09 A:7JF301 2.4 13.8 1.0
C12 A:7JF301 3.6 9.1 1.0
C08 A:7JF301 3.6 10.4 1.0
CH2 A:TRP143 3.8 14.4 1.0
CZ3 A:TRP143 4.1 13.5 1.0
C07 A:7JF301 4.1 8.3 1.0
O A:HOH525 4.3 11.5 1.0

Fluorine binding site 3 out of 3 in 5p9o

Go back to Fluorine Binding Sites List in 5p9o
Fluorine binding site 3 out of 3 in the Humanized Rat Comt in Complex with 7-Fluoro-5,6-Bis(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Humanized Rat Comt in Complex with 7-Fluoro-5,6-Bis(4-Fluorophenyl)-8- Hydroxy-3H-Quinazolin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:11.3
occ:1.00
 F27 A:7JF301 0.0 11.3 1.0
C24 A:7JF301 1.3 9.5 1.0
C25 A:7JF301 2.3 9.2 1.0
C23 A:7JF301 2.4 9.4 1.0
C1 A:DTD304 3.4 13.2 0.5
S1 A:DTD304 3.5 12.0 0.5
C26 A:7JF301 3.6 7.5 1.0
C22 A:7JF301 3.6 8.6 1.0
C3' A:NHE308 3.7 14.6 0.2
C4' A:NHE308 3.7 17.7 0.2
C3' A:NHE307 4.0 15.7 0.2
S4 A:DTD304 4.0 12.7 0.5
C14 A:7JF301 4.1 7.5 1.0
C4' A:NHE307 4.1 16.9 0.2
C2 A:DTD304 4.5 20.4 0.5
C5' A:NHE307 4.9 16.1 0.2

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: Thu Aug 1 12:44:55 2024

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