Atomistry » Fluorine » PDB 6c0t-6cqh » 6cox
Atomistry »
  Fluorine »
    PDB 6c0t-6cqh »
      6cox »

Fluorine in PDB 6cox: Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558 in I222 Space Group

Enzymatic activity of Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558 in I222 Space Group

All present enzymatic activity of Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558 in I222 Space Group:
1.14.99.1;

Protein crystallography data

The structure of Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558 in I222 Space Group, PDB code: 6cox 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 / 2.80
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 181.170, 132.810, 122.740, 90.00, 90.00, 90.00
R / Rfree (%) 22 / 30.9

Other elements in 6cox:

The structure of Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558 in I222 Space Group also contains other interesting chemical elements:

Bromine (Br) 2 atoms
Iron (Fe) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558 in I222 Space Group (pdb code 6cox). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558 in I222 Space Group, PDB code: 6cox:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6cox

Go back to Fluorine Binding Sites List in 6cox
Fluorine binding site 1 out of 6 in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558 in I222 Space Group


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 Selective Inhibitor, Sc-558 in I222 Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:18.5
occ:1.00
 F1 A:S58701 0.0 18.5 1.0
C4 A:S58701 1.3 21.2 1.0
F2 A:S58701 2.2 19.6 1.0
F3 A:S58701 2.2 17.3 1.0
C3 A:S58701 2.3 20.0 1.0
CD1 A:LEU359 2.6 8.8 1.0
N2 A:S58701 2.8 21.6 1.0
CD2 A:LEU359 3.3 2.0 1.0
CG A:LEU359 3.5 9.5 1.0
CE2 A:TYR355 3.6 29.3 1.0
C1 A:S58701 3.6 22.3 1.0
CG1 A:VAL349 3.7 4.9 1.0
CD2 A:TYR355 3.8 28.1 1.0
N1 A:S58701 4.1 22.5 1.0
C2 A:S58701 4.4 13.8 1.0
CZ A:TYR355 4.7 28.1 1.0
OG A:SER353 4.7 7.7 1.0
CB A:SER353 4.7 18.0 1.0
CG2 A:VAL116 4.7 32.6 1.0
CB A:LEU359 4.8 13.3 1.0
CG A:TYR355 5.0 30.2 1.0

Fluorine binding site 2 out of 6 in 6cox

Go back to Fluorine Binding Sites List in 6cox
Fluorine binding site 2 out of 6 in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558 in I222 Space Group


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 Selective Inhibitor, Sc-558 in I222 Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:19.6
occ:1.00
 F2 A:S58701 0.0 19.6 1.0
C4 A:S58701 1.3 21.2 1.0
F1 A:S58701 2.2 18.5 1.0
F3 A:S58701 2.2 17.3 1.0
C3 A:S58701 2.3 20.0 1.0
C1 A:S58701 2.8 22.3 1.0
CG1 A:VAL349 3.2 4.9 1.0
CD1 A:LEU359 3.3 8.8 1.0
N2 A:S58701 3.5 21.6 1.0
CD2 A:LEU531 3.6 2.0 1.0
CD1 A:LEU531 3.9 21.3 1.0
C2 A:S58701 4.0 13.8 1.0
CG A:LEU531 4.1 15.1 1.0
CB A:VAL349 4.3 3.7 1.0
N1 A:S58701 4.4 22.5 1.0
CG A:LEU359 4.6 9.5 1.0
CD2 A:LEU359 4.6 2.0 1.0
CG2 A:VAL349 4.8 2.0 1.0
CG2 A:VAL116 4.9 32.6 1.0
NH1 A:ARG120 4.9 57.4 1.0

Fluorine binding site 3 out of 6 in 6cox

Go back to Fluorine Binding Sites List in 6cox
Fluorine binding site 3 out of 6 in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558 in I222 Space Group


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 Selective Inhibitor, Sc-558 in I222 Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:17.3
occ:1.00
 F3 A:S58701 0.0 17.3 1.0
C4 A:S58701 1.3 21.2 1.0
F1 A:S58701 2.2 18.5 1.0
F2 A:S58701 2.2 19.6 1.0
C3 A:S58701 2.3 20.0 1.0
N2 A:S58701 3.1 21.6 1.0
NH1 A:ARG120 3.1 57.4 1.0
C1 A:S58701 3.4 22.3 1.0
CD1 A:LEU531 3.7 21.3 1.0
CG2 A:VAL116 3.8 32.6 1.0
CZ A:ARG120 4.1 56.6 1.0
NH2 A:ARG120 4.3 55.6 1.0
N1 A:S58701 4.3 22.5 1.0
CE2 A:TYR355 4.3 29.3 1.0
C2 A:S58701 4.4 13.8 1.0
CD1 A:LEU359 4.5 8.8 1.0
CB A:VAL116 4.6 33.6 1.0
CD2 A:LEU531 4.7 2.0 1.0
CG A:LEU531 4.7 15.1 1.0
CD2 A:LEU359 4.8 2.0 1.0
CG1 A:VAL349 4.9 4.9 1.0

Fluorine binding site 4 out of 6 in 6cox

Go back to Fluorine Binding Sites List in 6cox
Fluorine binding site 4 out of 6 in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558 in I222 Space Group


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 Selective Inhibitor, Sc-558 in I222 Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F701

b:22.2
occ:1.00
 F1 B:S58701 0.0 22.2 1.0
C4 B:S58701 1.3 20.1 1.0
F2 B:S58701 2.1 17.6 1.0
F3 B:S58701 2.2 19.6 1.0
C3 B:S58701 2.3 20.2 1.0
N2 B:S58701 2.8 25.2 1.0
CD1 B:LEU359 2.9 5.1 1.0
CD2 B:LEU359 3.4 2.0 1.0
C1 B:S58701 3.6 23.7 1.0
CE2 B:TYR355 3.6 25.6 1.0
CG B:LEU359 3.8 6.6 1.0
CG1 B:VAL349 3.9 2.0 1.0
CD2 B:TYR355 3.9 26.9 1.0
N1 B:S58701 4.2 28.7 1.0
CG2 B:VAL116 4.4 35.5 1.0
C2 B:S58701 4.5 18.7 1.0
CZ B:TYR355 4.7 25.9 1.0
NH1 B:ARG120 4.8 56.4 1.0

Fluorine binding site 5 out of 6 in 6cox

Go back to Fluorine Binding Sites List in 6cox
Fluorine binding site 5 out of 6 in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558 in I222 Space Group


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558 in I222 Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F701

b:17.6
occ:1.00
 F2 B:S58701 0.0 17.6 1.0
C4 B:S58701 1.3 20.1 1.0
F1 B:S58701 2.1 22.2 1.0
F3 B:S58701 2.2 19.6 1.0
C3 B:S58701 2.3 20.2 1.0
C1 B:S58701 2.8 23.7 1.0
CD2 B:LEU531 3.4 6.0 1.0
CG1 B:VAL349 3.4 2.0 1.0
N2 B:S58701 3.5 25.2 1.0
CD1 B:LEU531 3.5 21.4 1.0
CD1 B:LEU359 3.7 5.1 1.0
CG B:LEU531 3.8 14.5 1.0
C2 B:S58701 4.0 18.7 1.0
N1 B:S58701 4.4 28.7 1.0
NH1 B:ARG120 4.6 56.4 1.0
CB B:VAL349 4.6 3.8 1.0
CG2 B:VAL116 4.7 35.5 1.0
CD2 B:LEU359 4.8 2.0 1.0
CG B:LEU359 4.9 6.6 1.0
CG2 B:VAL349 5.0 2.0 1.0

Fluorine binding site 6 out of 6 in 6cox

Go back to Fluorine Binding Sites List in 6cox
Fluorine binding site 6 out of 6 in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558 in I222 Space Group


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558 in I222 Space Group within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F701

b:19.6
occ:1.00
 F3 B:S58701 0.0 19.6 1.0
C4 B:S58701 1.3 20.1 1.0
F1 B:S58701 2.2 22.2 1.0
F2 B:S58701 2.2 17.6 1.0
C3 B:S58701 2.3 20.2 1.0
NH1 B:ARG120 2.7 56.4 1.0
N2 B:S58701 3.1 25.2 1.0
C1 B:S58701 3.4 23.7 1.0
CD1 B:LEU531 3.5 21.4 1.0
CG2 B:VAL116 3.8 35.5 1.0
CZ B:ARG120 3.8 55.1 1.0
NH2 B:ARG120 4.1 54.2 1.0
N1 B:S58701 4.3 28.7 1.0
C2 B:S58701 4.4 18.7 1.0
CG B:LEU531 4.5 14.5 1.0
CB B:VAL116 4.5 37.2 1.0
CD2 B:LEU531 4.6 6.0 1.0
CE2 B:TYR355 4.6 25.6 1.0
O B:VAL116 4.8 33.0 1.0
CD1 B:LEU359 4.9 5.1 1.0
CB B:ALA527 4.9 13.8 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: Thu Aug 1 18:35:21 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy