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Fluorine in PDB 3mqe: Structure of Sc-75416 Bound at the Cox-2 Active Site

Enzymatic activity of Structure of Sc-75416 Bound at the Cox-2 Active Site

All present enzymatic activity of Structure of Sc-75416 Bound at the Cox-2 Active Site:
1.14.99.1;

Protein crystallography data

The structure of Structure of Sc-75416 Bound at the Cox-2 Active Site, PDB code: 3mqe was solved by J.L.Wang, D.Limburg, M.J.Graneto, J.Springer, J.Rogier, J.R.Kiefer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.80
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 183.701, 140.378, 129.737, 90.00, 90.00, 90.00
R / Rfree (%) 23.6 / 29

Other elements in 3mqe:

The structure of Structure of Sc-75416 Bound at the Cox-2 Active Site also contains other interesting chemical elements:

Iron (Fe) 4 atoms
Chlorine (Cl) 4 atoms

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Structure of Sc-75416 Bound at the Cox-2 Active Site (pdb code 3mqe). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Structure of Sc-75416 Bound at the Cox-2 Active Site, PDB code: 3mqe:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 3mqe

Go back to Fluorine Binding Sites List in 3mqe
Fluorine binding site 1 out of 12 in the Structure of Sc-75416 Bound at the Cox-2 Active Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Sc-75416 Bound at the Cox-2 Active Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:53.9
occ:1.00
 F1 A:416701 0.0 53.9 1.0
C15 A:416701 1.4 53.1 1.0
F2 A:416701 2.2 52.4 1.0
F3 A:416701 2.2 53.6 1.0
C14 A:416701 2.4 52.4 1.0
O1 A:416701 2.8 53.3 1.0
C12 A:416701 2.9 51.7 1.0
N A:ALA513 2.9 37.8 1.0
C6 A:416701 3.0 53.1 1.0
C A:GLY512 3.1 37.4 1.0
C3 A:416701 3.2 53.2 1.0
C7 A:416701 3.2 52.6 1.0
CA A:ALA513 3.3 37.9 1.0
CA A:GLY512 3.5 37.7 1.0
O A:VAL509 3.6 39.1 1.0
CB A:ALA513 3.7 39.0 1.0
O A:GLY512 3.7 37.2 1.0
C2 A:416701 3.8 52.9 1.0
C13 A:416701 4.0 50.4 1.0
C1 A:416701 4.1 53.7 1.0
CA A:VAL509 4.1 39.5 1.0
C A:VAL509 4.3 39.7 1.0
N A:GLY512 4.5 38.3 1.0
O2 A:416701 4.5 49.2 1.0
O A:MET508 4.6 38.8 1.0
C5 A:416701 4.6 53.1 1.0
CG1 A:VAL509 4.6 40.0 1.0
O3 A:416701 4.6 50.4 1.0
C4 A:416701 4.7 53.4 1.0
C A:ALA513 4.8 37.5 1.0
CB A:VAL509 4.8 40.5 1.0

Fluorine binding site 2 out of 12 in 3mqe

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Fluorine binding site 2 out of 12 in the Structure of Sc-75416 Bound at the Cox-2 Active Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Sc-75416 Bound at the Cox-2 Active Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:52.4
occ:1.00
 F2 A:416701 0.0 52.4 1.0
C15 A:416701 1.4 53.1 1.0
F3 A:416701 2.2 53.6 1.0
F1 A:416701 2.2 53.9 1.0
C14 A:416701 2.4 52.4 1.0
C12 A:416701 2.8 51.7 1.0
C13 A:416701 3.0 50.4 1.0
O2 A:416701 3.0 49.2 1.0
O1 A:416701 3.7 53.3 1.0
CA A:GLY512 3.7 37.7 1.0
O3 A:416701 3.8 50.4 1.0
C7 A:416701 3.8 52.6 1.0
C A:GLY512 3.8 37.4 1.0
O A:GLY512 4.1 37.2 1.0
CZ2 A:TRP373 4.3 39.0 1.0
N A:ALA513 4.4 37.8 1.0
C6 A:416701 4.4 53.1 1.0
CH2 A:TRP373 4.4 39.0 1.0
C3 A:416701 4.4 53.2 1.0
CE1 A:TYR371 4.4 39.9 1.0
O A:MET508 4.8 38.8 1.0
CE1 A:PHE367 5.0 38.8 1.0
N A:GLY512 5.0 38.3 1.0
CD1 A:TYR371 5.0 39.5 1.0
CA A:ALA513 5.0 37.9 1.0

Fluorine binding site 3 out of 12 in 3mqe

Go back to Fluorine Binding Sites List in 3mqe
Fluorine binding site 3 out of 12 in the Structure of Sc-75416 Bound at the Cox-2 Active Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Sc-75416 Bound at the Cox-2 Active Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:53.6
occ:1.00
 F3 A:416701 0.0 53.6 1.0
C15 A:416701 1.4 53.1 1.0
F2 A:416701 2.2 52.4 1.0
F1 A:416701 2.2 53.9 1.0
C14 A:416701 2.4 52.4 1.0
O1 A:416701 2.9 53.3 1.0
C12 A:416701 3.6 51.7 1.0
C6 A:416701 3.9 53.1 1.0
CA A:VAL509 4.0 39.5 1.0
CE2 A:PHE504 4.1 39.1 1.0
CG2 A:VAL509 4.2 40.5 1.0
O A:MET508 4.2 38.8 1.0
O2 A:416701 4.3 49.2 1.0
CD2 A:PHE504 4.3 39.3 1.0
C13 A:416701 4.4 50.4 1.0
N A:VAL509 4.5 39.5 1.0
C7 A:416701 4.5 52.6 1.0
CZ2 A:TRP373 4.6 39.0 1.0
CB A:VAL509 4.6 40.5 1.0
C3 A:416701 4.6 53.2 1.0
C2 A:416701 4.6 52.9 1.0
C A:MET508 4.6 38.8 1.0
CH2 A:TRP373 4.6 39.0 1.0
CA A:GLY512 4.7 37.7 1.0
O A:VAL509 4.7 39.1 1.0
CG A:MET508 4.7 38.6 1.0
CD2 A:LEU338 4.8 41.9 1.0
C A:VAL509 4.9 39.7 1.0
N A:ALA513 4.9 37.8 1.0
C A:GLY512 4.9 37.4 1.0
CZ A:PHE504 4.9 40.5 1.0
CG1 A:VAL509 4.9 40.0 1.0

Fluorine binding site 4 out of 12 in 3mqe

Go back to Fluorine Binding Sites List in 3mqe
Fluorine binding site 4 out of 12 in the Structure of Sc-75416 Bound at the Cox-2 Active Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Sc-75416 Bound at the Cox-2 Active Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F701

b:51.5
occ:1.00
 F1 B:416701 0.0 51.5 1.0
C15 B:416701 1.4 51.0 1.0
F3 B:416701 2.2 50.1 1.0
F2 B:416701 2.2 51.4 1.0
C14 B:416701 2.4 51.5 1.0
C12 B:416701 2.9 51.2 1.0
N B:ALA513 2.9 39.8 1.0
O1 B:416701 2.9 52.2 1.0
C B:GLY512 3.1 39.7 1.0
C6 B:416701 3.1 53.4 1.0
C3 B:416701 3.3 53.9 1.0
C7 B:416701 3.3 52.5 1.0
CA B:ALA513 3.4 39.7 1.0
CA B:GLY512 3.4 39.7 1.0
O B:GLY512 3.7 39.3 1.0
CB B:ALA513 3.8 40.3 1.0
O B:VAL509 3.8 41.6 1.0
C13 B:416701 3.9 50.3 1.0
C2 B:416701 3.9 54.7 1.0
C1 B:416701 4.2 54.8 1.0
O2 B:416701 4.3 49.6 1.0
CA B:VAL509 4.4 41.2 1.0
N B:GLY512 4.4 40.2 1.0
C B:VAL509 4.5 41.6 1.0
O B:MET508 4.6 39.9 1.0
O3 B:416701 4.6 49.3 1.0
C5 B:416701 4.8 56.0 1.0
C B:ALA513 4.8 39.5 1.0
C4 B:416701 4.9 56.2 1.0
CG1 B:VAL509 5.0 41.3 1.0

Fluorine binding site 5 out of 12 in 3mqe

Go back to Fluorine Binding Sites List in 3mqe
Fluorine binding site 5 out of 12 in the Structure of Sc-75416 Bound at the Cox-2 Active Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of Sc-75416 Bound at the Cox-2 Active Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F701

b:51.4
occ:1.00
 F2 B:416701 0.0 51.4 1.0
C15 B:416701 1.4 51.0 1.0
F3 B:416701 2.1 50.1 1.0
F1 B:416701 2.2 51.5 1.0
C14 B:416701 2.4 51.5 1.0
C12 B:416701 2.9 51.2 1.0
O2 B:416701 2.9 49.6 1.0
C13 B:416701 3.0 50.3 1.0
O1 B:416701 3.7 52.2 1.0
CH2 B:TRP373 3.9 42.0 1.0
CZ2 B:TRP373 3.9 41.4 1.0
CA B:GLY512 4.0 39.7 1.0
C7 B:416701 4.0 52.5 1.0
O3 B:416701 4.0 49.3 1.0
C B:GLY512 4.1 39.7 1.0
O B:GLY512 4.3 39.3 1.0
CE1 B:TYR371 4.4 35.5 1.0
C6 B:416701 4.4 53.4 1.0
C3 B:416701 4.6 53.9 1.0
N B:ALA513 4.6 39.8 1.0
OH B:TYR371 4.7 35.7 1.0
CZ B:TYR371 4.7 36.3 1.0
CE1 B:PHE367 4.8 33.7 1.0
CD1 B:LEU370 4.8 38.7 1.0
CD1 B:TYR371 5.0 35.0 1.0

Fluorine binding site 6 out of 12 in 3mqe

Go back to Fluorine Binding Sites List in 3mqe
Fluorine binding site 6 out of 12 in the Structure of Sc-75416 Bound at the Cox-2 Active Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of Sc-75416 Bound at the Cox-2 Active Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F701

b:50.1
occ:1.00
 F3 B:416701 0.0 50.1 1.0
C15 B:416701 1.4 51.0 1.0
F2 B:416701 2.1 51.4 1.0
F1 B:416701 2.2 51.5 1.0
C14 B:416701 2.4 51.5 1.0
O1 B:416701 2.9 52.2 1.0
C12 B:416701 3.7 51.2 1.0
C6 B:416701 3.9 53.4 1.0
CA B:VAL509 4.0 41.2 1.0
CE2 B:PHE504 4.2 41.6 1.0
O B:MET508 4.3 39.9 1.0
CD2 B:PHE504 4.3 41.5 1.0
O2 B:416701 4.4 49.6 1.0
CG2 B:VAL509 4.4 41.8 1.0
CZ2 B:TRP373 4.4 41.4 1.0
CH2 B:TRP373 4.5 42.0 1.0
C13 B:416701 4.5 50.3 1.0
N B:VAL509 4.6 41.0 1.0
C2 B:416701 4.6 54.7 1.0
CG B:MET508 4.6 39.0 1.0
CA B:GLY512 4.6 39.7 1.0
C7 B:416701 4.6 52.5 1.0
C B:MET508 4.6 40.2 1.0
C3 B:416701 4.6 53.9 1.0
CB B:VAL509 4.7 42.2 1.0
O B:VAL509 4.7 41.6 1.0
C B:GLY512 4.9 39.7 1.0
N B:ALA513 4.9 39.8 1.0
C B:VAL509 4.9 41.6 1.0
CZ B:PHE504 5.0 41.5 1.0
CG1 B:VAL509 5.0 41.3 1.0

Fluorine binding site 7 out of 12 in 3mqe

Go back to Fluorine Binding Sites List in 3mqe
Fluorine binding site 7 out of 12 in the Structure of Sc-75416 Bound at the Cox-2 Active Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structure of Sc-75416 Bound at the Cox-2 Active Site within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F701

b:58.5
occ:1.00
 F1 C:416701 0.0 58.5 1.0
C15 C:416701 1.4 57.8 1.0
F2 C:416701 2.2 57.5 1.0
F3 C:416701 2.2 57.9 1.0
C14 C:416701 2.4 57.8 1.0
O1 C:416701 2.8 58.7 1.0
C12 C:416701 2.9 57.9 1.0
C6 C:416701 3.0 60.2 1.0
N C:ALA513 3.2 46.8 1.0
C3 C:416701 3.2 60.6 1.0
C7 C:416701 3.3 59.5 1.0
C C:GLY512 3.5 45.6 1.0
O C:VAL509 3.6 47.1 1.0
CA C:ALA513 3.7 47.4 1.0
CA C:GLY512 3.7 45.1 1.0
C2 C:416701 3.8 61.1 1.0
C13 C:416701 4.0 57.2 1.0
O C:GLY512 4.1 45.2 1.0
C1 C:416701 4.2 61.1 1.0
CA C:VAL509 4.2 47.4 1.0
CB C:ALA513 4.3 48.6 1.0
C C:VAL509 4.3 47.2 1.0
O2 C:416701 4.4 55.8 1.0
N C:GLY512 4.6 45.2 1.0
O C:MET508 4.6 46.6 1.0
C5 C:416701 4.7 62.4 1.0
O3 C:416701 4.8 57.1 1.0
C4 C:416701 4.8 61.5 1.0
CG1 C:VAL509 4.9 49.1 1.0
C C:ALA513 5.0 47.5 1.0

Fluorine binding site 8 out of 12 in 3mqe

Go back to Fluorine Binding Sites List in 3mqe
Fluorine binding site 8 out of 12 in the Structure of Sc-75416 Bound at the Cox-2 Active Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structure of Sc-75416 Bound at the Cox-2 Active Site within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F701

b:57.5
occ:1.00
 F2 C:416701 0.0 57.5 1.0
C15 C:416701 1.4 57.8 1.0
F3 C:416701 2.2 57.9 1.0
F1 C:416701 2.2 58.5 1.0
C14 C:416701 2.4 57.8 1.0
C12 C:416701 2.8 57.9 1.0
O2 C:416701 2.9 55.8 1.0
C13 C:416701 3.0 57.2 1.0
O1 C:416701 3.7 58.7 1.0
C7 C:416701 3.8 59.5 1.0
O3 C:416701 4.0 57.1 1.0
CA C:GLY512 4.0 45.1 1.0
CZ2 C:TRP373 4.0 50.3 1.0
CH2 C:TRP373 4.1 51.4 1.0
C C:GLY512 4.2 45.6 1.0
CE1 C:TYR371 4.3 46.7 1.0
C6 C:416701 4.4 60.2 1.0
C3 C:416701 4.5 60.6 1.0
O C:GLY512 4.6 45.2 1.0
N C:ALA513 4.6 46.8 1.0
CD1 C:LEU370 4.7 47.6 1.0
CD1 C:TYR371 4.8 46.1 1.0
CE1 C:PHE367 5.0 46.7 1.0
O C:MET508 5.0 46.6 1.0

Fluorine binding site 9 out of 12 in 3mqe

Go back to Fluorine Binding Sites List in 3mqe
Fluorine binding site 9 out of 12 in the Structure of Sc-75416 Bound at the Cox-2 Active Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Structure of Sc-75416 Bound at the Cox-2 Active Site within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F701

b:57.9
occ:1.00
 F3 C:416701 0.0 57.9 1.0
C15 C:416701 1.4 57.8 1.0
F2 C:416701 2.2 57.5 1.0
F1 C:416701 2.2 58.5 1.0
C14 C:416701 2.4 57.8 1.0
O1 C:416701 2.9 58.7 1.0
C12 C:416701 3.6 57.9 1.0
CE2 C:PHE504 3.7 47.6 1.0
C6 C:416701 3.9 60.2 1.0
CA C:VAL509 3.9 47.4 1.0
CD2 C:PHE504 4.0 48.9 1.0
CG2 C:VAL509 4.3 48.8 1.0
O2 C:416701 4.3 55.8 1.0
CZ2 C:TRP373 4.3 50.3 1.0
O C:MET508 4.4 46.6 1.0
C13 C:416701 4.5 57.2 1.0
N C:VAL509 4.5 47.4 1.0
CH2 C:TRP373 4.5 51.4 1.0
C7 C:416701 4.6 59.5 1.0
CG C:MET508 4.6 46.6 1.0
CB C:VAL509 4.6 48.6 1.0
C2 C:416701 4.6 61.1 1.0
C3 C:416701 4.6 60.6 1.0
O C:VAL509 4.6 47.1 1.0
C C:MET508 4.6 47.0 1.0
CZ C:PHE504 4.7 47.2 1.0
C C:VAL509 4.7 47.2 1.0
CD2 C:LEU338 5.0 49.1 1.0
CA C:GLY512 5.0 45.1 1.0
CG1 C:VAL509 5.0 49.1 1.0

Fluorine binding site 10 out of 12 in 3mqe

Go back to Fluorine Binding Sites List in 3mqe
Fluorine binding site 10 out of 12 in the Structure of Sc-75416 Bound at the Cox-2 Active Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Structure of Sc-75416 Bound at the Cox-2 Active Site within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F701

b:57.0
occ:1.00
 F1 D:416701 0.0 57.0 1.0
C15 D:416701 1.4 56.4 1.0
F2 D:416701 2.2 57.1 1.0
F3 D:416701 2.2 56.3 1.0
C14 D:416701 2.4 55.2 1.0
N D:ALA513 2.9 45.9 1.0
O1 D:416701 2.9 55.1 1.0
C12 D:416701 2.9 54.4 1.0
C6 D:416701 3.0 55.4 1.0
C D:GLY512 3.1 45.3 1.0
CA D:GLY512 3.2 45.3 1.0
C3 D:416701 3.2 55.8 1.0
C7 D:416701 3.3 55.0 1.0
CA D:ALA513 3.6 46.1 1.0
O D:VAL509 3.7 46.4 1.0
C2 D:416701 3.8 55.9 1.0
C13 D:416701 3.9 53.5 1.0
O D:GLY512 3.9 45.0 1.0
CA D:VAL509 4.1 46.4 1.0
C1 D:416701 4.1 56.7 1.0
N D:GLY512 4.1 45.5 1.0
O2 D:416701 4.3 52.6 1.0
CB D:ALA513 4.3 47.0 1.0
CG1 D:VAL509 4.3 46.7 1.0
C D:VAL509 4.4 46.7 1.0
O D:MET508 4.4 46.6 1.0
O3 D:416701 4.6 53.5 1.0
C5 D:416701 4.6 56.0 1.0
CB D:VAL509 4.7 46.9 1.0
C4 D:416701 4.7 56.5 1.0
C D:ALA513 4.9 46.0 1.0

Reference:

J.L.Wang, D.Limburg, M.J.Graneto, J.Springer, J.R.Hamper, S.Liao, J.L.Pawlitz, R.G.Kurumbail, T.Maziasz, J.J.Talley, J.R.Kiefer, J.Carter. The Novel Benzopyran Class of Selective Cyclooxygenase-2 Inhibitors. Part 2: the Second Clinical Candidate Having A Shorter and Favorable Human Half-Life. Bioorg.Med.Chem.Lett. V. 20 7159 2010.
ISSN: ISSN 0960-894X
PubMed: 20709553
DOI: 10.1016/J.BMCL.2010.07.054
Page generated: Wed Jul 31 20:43:50 2024

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