Atomistry » Fluorine » PDB 3oyl-3pr2 » 3pgh
Atomistry »
  Fluorine »
    PDB 3oyl-3pr2 »
      3pgh »

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: Wed Jul 31 21:40:57 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy