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Fluorine in PDB 3pgh: Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Flurbiprofen

Enzymatic activity of Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Flurbiprofen

All present enzymatic activity of Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Flurbiprofen:
1.14.99.1;

Protein crystallography data

The structure of Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Flurbiprofen, PDB code: 3pgh was solved by R.Kurumbail, W.Stallings, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 8.00 / 2.50
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 179.500, 133.800, 117.100, 90.00, 90.00, 90.00
R / Rfree (%) 23.6 / 31.6

Other elements in 3pgh:

The structure of Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Flurbiprofen also contains other interesting chemical elements:

Iron (Fe) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Flurbiprofen (pdb code 3pgh). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Flurbiprofen, PDB code: 3pgh:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 3pgh

Go back to Fluorine Binding Sites List in 3pgh
Fluorine binding site 1 out of 4 in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Flurbiprofen


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Flurbiprofen within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:30.6
occ:1.00
 F A:FLP701 0.0 30.6 1.0
C11 A:FLP701 1.4 26.4 1.0
C10 A:FLP701 2.4 25.7 1.0
C6 A:FLP701 2.4 22.3 1.0
C3 A:FLP701 2.8 13.9 1.0
C2 A:FLP701 2.9 15.4 1.0
C9 A:FLP701 3.7 27.5 1.0
C7 A:FLP701 3.7 24.2 1.0
CG1 A:VAL523 3.7 6.8 1.0
CG2 A:VAL523 3.9 7.7 1.0
C4 A:FLP701 4.0 11.2 1.0
C1 A:FLP701 4.1 9.8 1.0
CB A:VAL523 4.1 7.1 1.0
CA A:VAL523 4.1 7.2 1.0
C8 A:FLP701 4.2 25.2 1.0
O A:VAL523 4.3 9.7 1.0
CB A:ALA527 4.5 16.6 1.0
CG A:LEU352 4.6 13.7 1.0
C A:VAL523 4.7 7.5 1.0
CD2 A:LEU352 4.8 10.1 1.0
CA A:SER353 4.9 11.1 1.0
CA A:ALA527 4.9 13.7 1.0
C12 A:FLP701 4.9 27.4 1.0
C5 A:FLP701 4.9 11.5 1.0
C A:FLP701 4.9 8.1 1.0

Fluorine binding site 2 out of 4 in 3pgh

Go back to Fluorine Binding Sites List in 3pgh
Fluorine binding site 2 out of 4 in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Flurbiprofen


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Flurbiprofen within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F701

b:30.8
occ:1.00
 F B:FLP701 0.0 30.8 1.0
C11 B:FLP701 1.3 25.2 1.0
C10 B:FLP701 2.4 22.6 1.0
C6 B:FLP701 2.4 23.6 1.0
C3 B:FLP701 2.8 15.7 1.0
C2 B:FLP701 2.8 16.0 1.0
CG2 B:VAL523 3.5 5.3 1.0
CG1 B:VAL523 3.6 11.1 1.0
C9 B:FLP701 3.6 21.9 1.0
C7 B:FLP701 3.7 21.2 1.0
CB B:VAL523 3.9 7.4 1.0
CA B:VAL523 4.0 9.9 1.0
C4 B:FLP701 4.0 13.3 1.0
C1 B:FLP701 4.1 12.2 1.0
C8 B:FLP701 4.2 19.0 1.0
O B:VAL523 4.4 9.0 1.0
CG B:LEU352 4.4 12.4 1.0
C B:VAL523 4.7 9.7 1.0
CA B:SER353 4.7 13.4 1.0
CE2 B:PHE518 4.7 2.1 1.0
CD2 B:LEU352 4.8 11.3 1.0
C12 B:FLP701 4.8 22.8 1.0
O B:LEU352 4.9 12.9 1.0
CD2 B:PHE518 4.9 3.2 1.0
N B:SER353 4.9 13.9 1.0
C5 B:FLP701 4.9 14.3 1.0
C B:FLP701 4.9 11.3 1.0
C B:LEU352 5.0 15.8 1.0

Fluorine binding site 3 out of 4 in 3pgh

Go back to Fluorine Binding Sites List in 3pgh
Fluorine binding site 3 out of 4 in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Flurbiprofen


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Flurbiprofen within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F701

b:25.1
occ:1.00
 F C:FLP701 0.0 25.1 1.0
C11 C:FLP701 1.3 22.2 1.0
C6 C:FLP701 2.4 20.2 1.0
C10 C:FLP701 2.4 22.5 1.0
C3 C:FLP701 2.7 14.1 1.0
C2 C:FLP701 2.8 13.5 1.0
C9 C:FLP701 3.6 22.1 1.0
C7 C:FLP701 3.6 22.4 1.0
CG1 C:VAL523 3.8 5.2 1.0
CA C:VAL523 3.9 4.6 1.0
CG2 C:VAL523 3.9 6.9 1.0
C4 C:FLP701 3.9 10.8 1.0
C1 C:FLP701 4.0 10.2 1.0
O C:VAL523 4.0 5.1 1.0
CB C:VAL523 4.0 9.0 1.0
C8 C:FLP701 4.1 21.0 1.0
C C:VAL523 4.4 7.0 1.0
CB C:ALA527 4.4 11.7 1.0
CA C:ALA527 4.7 15.0 1.0
CG C:LEU352 4.7 17.6 1.0
N C:ALA527 4.7 10.2 1.0
CD2 C:LEU352 4.8 11.0 1.0
C5 C:FLP701 4.8 13.0 1.0
C12 C:FLP701 4.9 27.6 1.0
C C:FLP701 4.9 8.4 1.0
O C:MET522 5.0 13.2 1.0
N C:VAL523 5.0 2.1 1.0
CE2 C:PHE518 5.0 2.0 1.0

Fluorine binding site 4 out of 4 in 3pgh

Go back to Fluorine Binding Sites List in 3pgh
Fluorine binding site 4 out of 4 in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Flurbiprofen


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Flurbiprofen within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F701

b:29.4
occ:1.00
 F D:FLP701 0.0 29.4 1.0
C11 D:FLP701 1.3 22.3 1.0
C10 D:FLP701 2.3 21.8 1.0
C6 D:FLP701 2.4 21.3 1.0
C3 D:FLP701 2.8 14.4 1.0
C2 D:FLP701 2.9 12.9 1.0
CG1 D:VAL523 3.5 12.9 1.0
C9 D:FLP701 3.6 25.7 1.0
C7 D:FLP701 3.6 19.7 1.0
CG2 D:VAL523 3.7 2.2 1.0
CB D:VAL523 3.9 11.9 1.0
CA D:VAL523 4.0 8.7 1.0
C4 D:FLP701 4.0 10.5 1.0
C1 D:FLP701 4.1 4.5 1.0
C8 D:FLP701 4.1 24.0 1.0
O D:VAL523 4.2 5.9 1.0
C D:VAL523 4.6 6.9 1.0
CB D:ALA527 4.6 12.9 1.0
CG D:LEU352 4.7 19.0 1.0
C12 D:FLP701 4.8 25.6 1.0
CA D:SER353 4.9 14.7 1.0
CD2 D:LEU352 4.9 16.3 1.0
C5 D:FLP701 5.0 11.6 1.0
C D:FLP701 5.0 6.5 1.0

Reference:

R.G.Kurumbail, A.M.Stevens, J.K.Gierse, J.J.Mcdonald, R.A.Stegeman, J.Y.Pak, D.Gildehaus, J.M.Miyashiro, T.D.Penning, K.Seibert, P.C.Isakson, W.C.Stallings. Structural Basis For Selective Inhibition of Cyclooxygenase-2 By Anti-Inflammatory Agents. Nature V. 384 644 1996.
ISSN: ISSN 0028-0836
PubMed: 8967954
DOI: 10.1038/384644A0
Page generated: Sun Dec 13 11:53:10 2020

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