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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

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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

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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

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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

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