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Fluorine in PDB 1cx2: Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558

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

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

Protein crystallography data

The structure of Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558, PDB code: 1cx2 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 / 3.00
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 180.340, 133.920, 121.140, 90.00, 90.00, 90.00
R / Rfree (%) 21.6 / 21.8

Other elements in 1cx2:

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

Bromine (Br) 4 atoms
Iron (Fe) 4 atoms

Fluorine Binding Sites:

Pages:

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

Binding sites:

The binding sites of Fluorine atom in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558 (pdb code 1cx2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558, PDB code: 1cx2:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 1cx2

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Fluorine binding site 1 out of 12 in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:2.6
occ:1.00
 F1 A:S58701 0.0 2.6 1.0
C4 A:S58701 1.4 8.6 1.0
F3 A:S58701 2.2 10.7 1.0
F2 A:S58701 2.2 8.0 1.0
C3 A:S58701 2.3 9.7 1.0
N2 A:S58701 3.2 11.0 1.0
CG1 A:VAL349 3.2 5.2 1.0
C1 A:S58701 3.3 9.0 1.0
CD1 A:LEU359 3.3 2.0 1.0
CD2 A:LEU359 3.9 6.2 1.0
HH11 A:ARG120 4.0 17.0 1.0
CG A:LEU359 4.3 5.3 1.0
N1 A:S58701 4.3 11.2 1.0
C2 A:S58701 4.3 8.4 1.0
CE2 A:TYR355 4.4 7.0 1.0
CB A:VAL349 4.6 2.8 1.0
HH A:TYR355 4.6 17.0 1.0
CD2 A:LEU531 4.7 2.0 1.0
NH1 A:ARG120 4.9 31.9 1.0
CD1 A:LEU531 4.9 7.3 1.0
HH12 A:ARG120 5.0 17.0 1.0

Fluorine binding site 2 out of 12 in 1cx2

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Fluorine binding site 2 out of 12 in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:8.0
occ:1.00
 F2 A:S58701 0.0 8.0 1.0
C4 A:S58701 1.3 8.6 1.0
F3 A:S58701 2.2 10.7 1.0
F1 A:S58701 2.2 2.6 1.0
HH11 A:ARG120 2.3 17.0 1.0
C3 A:S58701 2.3 9.7 1.0
C1 A:S58701 3.0 9.0 1.0
NH1 A:ARG120 3.3 31.9 1.0
CD A:ARG120 3.4 26.4 1.0
N2 A:S58701 3.5 11.0 1.0
CD1 A:LEU531 3.5 7.3 1.0
HH12 A:ARG120 3.8 17.0 1.0
CG A:LEU531 4.2 4.6 1.0
CZ A:ARG120 4.2 29.9 1.0
C2 A:S58701 4.2 8.4 1.0
NE A:ARG120 4.3 29.2 1.0
CG A:ARG120 4.3 22.1 1.0
CD2 A:LEU531 4.3 2.0 1.0
HH A:TYR355 4.4 17.0 1.0
N1 A:S58701 4.5 11.2 1.0
CB A:ALA527 4.6 6.4 1.0
CB A:VAL116 4.6 12.5 1.0
CG2 A:VAL116 4.9 14.6 1.0
CG1 A:VAL349 4.9 5.2 1.0
CB A:ARG120 4.9 18.6 1.0

Fluorine binding site 3 out of 12 in 1cx2

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Fluorine binding site 3 out of 12 in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:10.7
occ:1.00
 F3 A:S58701 0.0 10.7 1.0
C4 A:S58701 1.3 8.6 1.0
F2 A:S58701 2.2 8.0 1.0
F1 A:S58701 2.2 2.6 1.0
C3 A:S58701 2.3 9.7 1.0
HH11 A:ARG120 2.4 17.0 1.0
HH A:TYR355 2.6 17.0 1.0
N2 A:S58701 2.7 11.0 1.0
HH12 A:ARG120 2.9 17.0 1.0
NH1 A:ARG120 3.0 31.9 1.0
CE2 A:TYR355 3.1 7.0 1.0
OH A:TYR355 3.4 2.7 1.0
CZ A:TYR355 3.7 4.9 1.0
C1 A:S58701 3.7 9.0 1.0
N1 A:S58701 4.1 11.2 1.0
CD2 A:TYR355 4.2 6.8 1.0
CZ A:ARG120 4.3 29.9 1.0
C2 A:S58701 4.5 8.4 1.0
CD2 A:LEU359 4.5 6.2 1.0
CB A:VAL116 4.6 12.5 1.0
CD A:ARG120 4.6 26.4 1.0
CG1 A:VAL116 4.7 12.8 1.0
CD1 A:LEU359 4.8 2.0 1.0
C6 A:S58701 4.9 10.1 1.0
NE A:ARG120 4.9 29.2 1.0

Fluorine binding site 4 out of 12 in 1cx2

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Fluorine binding site 4 out of 12 in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F701

b:2.0
occ:1.00
 F1 B:S58701 0.0 2.0 1.0
C4 B:S58701 1.3 3.9 1.0
F3 B:S58701 2.2 2.0 1.0
F2 B:S58701 2.2 5.6 1.0
C3 B:S58701 2.3 6.1 1.0
N2 B:S58701 3.1 9.0 1.0
C1 B:S58701 3.2 8.2 1.0
HH11 B:ARG120 3.6 17.0 1.0
CG1 B:VAL349 3.6 2.0 1.0
CD1 B:LEU359 3.6 7.2 1.0
CD2 B:LEU359 4.1 6.7 1.0
N1 B:S58701 4.2 10.4 1.0
C2 B:S58701 4.2 8.6 1.0
HH B:TYR355 4.3 17.0 1.0
CE2 B:TYR355 4.4 3.1 1.0
NH1 B:ARG120 4.4 31.9 1.0
CG B:LEU359 4.5 8.7 1.0
HH12 B:ARG120 4.6 17.0 1.0
CD1 B:LEU531 4.7 7.6 1.0
CD2 B:LEU531 4.8 2.0 1.0
CG2 B:VAL116 4.8 11.0 1.0
CB B:VAL116 4.9 13.8 1.0
CB B:VAL349 4.9 2.8 1.0

Fluorine binding site 5 out of 12 in 1cx2

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Fluorine binding site 5 out of 12 in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F701

b:5.6
occ:1.00
 F2 B:S58701 0.0 5.6 1.0
C4 B:S58701 1.3 3.9 1.0
HH11 B:ARG120 1.9 17.0 1.0
F3 B:S58701 2.1 2.0 1.0
F1 B:S58701 2.2 2.0 1.0
C3 B:S58701 2.2 6.1 1.0
C1 B:S58701 2.8 8.2 1.0
NH1 B:ARG120 2.9 31.9 1.0
CD B:ARG120 3.0 25.1 1.0
N2 B:S58701 3.4 9.0 1.0
HH12 B:ARG120 3.5 17.0 1.0
CD1 B:LEU531 3.7 7.6 1.0
CZ B:ARG120 3.8 31.5 1.0
NE B:ARG120 3.8 29.4 1.0
CG B:ARG120 4.1 22.6 1.0
C2 B:S58701 4.1 8.6 1.0
HH B:TYR355 4.1 17.0 1.0
CB B:ALA527 4.3 7.4 1.0
N1 B:S58701 4.4 10.4 1.0
CG B:LEU531 4.5 6.4 1.0
CB B:VAL116 4.6 13.8 1.0
CD2 B:LEU531 4.7 2.0 1.0
CB B:ARG120 4.7 19.3 1.0
HE B:ARG120 4.8 17.0 1.0
CG2 B:VAL116 5.0 11.0 1.0
OH B:TYR355 5.0 2.2 1.0

Fluorine binding site 6 out of 12 in 1cx2

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Fluorine binding site 6 out of 12 in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F701

b:2.0
occ:1.00
 F3 B:S58701 0.0 2.0 1.0
C4 B:S58701 1.3 3.9 1.0
HH11 B:ARG120 2.0 17.0 1.0
F2 B:S58701 2.1 5.6 1.0
F1 B:S58701 2.2 2.0 1.0
C3 B:S58701 2.3 6.1 1.0
HH B:TYR355 2.3 17.0 1.0
HH12 B:ARG120 2.5 17.0 1.0
NH1 B:ARG120 2.6 31.9 1.0
N2 B:S58701 2.7 9.0 1.0
CE2 B:TYR355 3.2 3.1 1.0
OH B:TYR355 3.2 2.2 1.0
C1 B:S58701 3.7 8.2 1.0
CZ B:TYR355 3.7 3.9 1.0
CZ B:ARG120 3.9 31.5 1.0
N1 B:S58701 4.1 10.4 1.0
CD2 B:TYR355 4.4 4.6 1.0
CD B:ARG120 4.4 25.1 1.0
CB B:VAL116 4.4 13.8 1.0
C2 B:S58701 4.5 8.6 1.0
CG1 B:VAL116 4.5 13.8 1.0
NE B:ARG120 4.6 29.4 1.0
HH22 B:ARG120 4.8 17.0 1.0
CD2 B:LEU359 4.8 6.7 1.0
NH2 B:ARG120 4.9 32.6 1.0
C6 B:S58701 4.9 11.0 1.0

Fluorine binding site 7 out of 12 in 1cx2

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Fluorine binding site 7 out of 12 in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F701

b:3.6
occ:1.00
 F1 C:S58701 0.0 3.6 1.0
C4 C:S58701 1.3 5.8 1.0
F3 C:S58701 2.1 3.0 1.0
F2 C:S58701 2.1 5.9 1.0
C3 C:S58701 2.3 8.7 1.0
N2 C:S58701 3.1 12.6 1.0
CG1 C:VAL349 3.2 4.7 1.0
C1 C:S58701 3.3 8.1 1.0
CD1 C:LEU359 3.5 5.7 1.0
CD2 C:LEU531 4.1 4.0 1.0
HH11 C:ARG120 4.1 17.0 1.0
N1 C:S58701 4.2 11.1 1.0
CD2 C:LEU359 4.2 2.3 1.0
C2 C:S58701 4.3 7.8 1.0
CD1 C:LEU531 4.4 8.8 1.0
CB C:VAL349 4.5 5.7 1.0
CG C:LEU359 4.5 8.4 1.0
CG C:LEU531 4.7 9.7 1.0
CG2 C:VAL349 5.0 4.4 1.0
CG2 C:VAL116 5.0 13.2 1.0

Fluorine binding site 8 out of 12 in 1cx2

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Fluorine binding site 8 out of 12 in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F701

b:5.9
occ:1.00
 F2 C:S58701 0.0 5.9 1.0
C4 C:S58701 1.3 5.8 1.0
F1 C:S58701 2.1 3.6 1.0
F3 C:S58701 2.2 3.0 1.0
C3 C:S58701 2.3 8.7 1.0
HH11 C:ARG120 2.6 17.0 1.0
C1 C:S58701 3.0 8.1 1.0
CD1 C:LEU531 3.1 8.8 1.0
CD C:ARG120 3.4 26.7 1.0
N2 C:S58701 3.5 12.6 1.0
NH1 C:ARG120 3.6 30.1 1.0
CG C:LEU531 3.8 9.7 1.0
CD2 C:LEU531 4.0 4.0 1.0
CG C:ARG120 4.2 24.3 1.0
HH12 C:ARG120 4.2 17.0 1.0
C2 C:S58701 4.2 7.8 1.0
NE C:ARG120 4.3 28.4 1.0
CZ C:ARG120 4.4 29.9 1.0
N1 C:S58701 4.5 11.1 1.0
CB C:ALA527 4.5 6.0 1.0
CB C:VAL116 4.7 14.4 1.0
CB C:ARG120 4.8 20.8 1.0
CG2 C:VAL116 4.8 13.2 1.0
HH C:TYR355 4.8 17.0 1.0
CG1 C:VAL349 4.9 4.7 1.0
O C:VAL116 5.0 9.4 1.0

Fluorine binding site 9 out of 12 in 1cx2

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Fluorine binding site 9 out of 12 in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F701

b:3.0
occ:1.00
 F3 C:S58701 0.0 3.0 1.0
C4 C:S58701 1.3 5.8 1.0
F1 C:S58701 2.1 3.6 1.0
F2 C:S58701 2.2 5.9 1.0
C3 C:S58701 2.3 8.7 1.0
HH11 C:ARG120 2.5 17.0 1.0
N2 C:S58701 2.7 12.6 1.0
HH C:TYR355 3.1 17.0 1.0
NH1 C:ARG120 3.2 30.1 1.0
HH12 C:ARG120 3.2 17.0 1.0
CE2 C:TYR355 3.6 4.8 1.0
C1 C:S58701 3.7 8.1 1.0
OH C:TYR355 4.0 3.4 1.0
N1 C:S58701 4.1 11.1 1.0
CZ C:TYR355 4.2 3.9 1.0
CD2 C:LEU359 4.4 2.3 1.0
CB C:VAL116 4.4 14.4 1.0
CZ C:ARG120 4.5 29.9 1.0
C2 C:S58701 4.5 7.8 1.0
CD C:ARG120 4.6 26.7 1.0
CD1 C:LEU359 4.6 5.7 1.0
CD2 C:TYR355 4.6 5.3 1.0
CG1 C:VAL116 4.7 16.1 1.0
CG1 C:VAL349 4.7 4.7 1.0
CG2 C:VAL116 4.8 13.2 1.0
C6 C:S58701 4.9 14.6 1.0
NE C:ARG120 5.0 28.4 1.0

Fluorine binding site 10 out of 12 in 1cx2

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Fluorine binding site 10 out of 12 in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F701

b:3.3
occ:1.00
 F1 D:S58701 0.0 3.3 1.0
C4 D:S58701 1.4 7.8 1.0
F3 D:S58701 2.2 6.3 1.0
F2 D:S58701 2.3 7.7 1.0
C3 D:S58701 2.3 8.3 1.0
N2 D:S58701 3.1 7.7 1.0
C1 D:S58701 3.3 9.5 1.0
CG1 D:VAL349 3.6 3.8 1.0
CD1 D:LEU359 3.6 6.7 1.0
HH11 D:ARG120 3.6 17.0 1.0
CD2 D:LEU359 4.1 10.2 1.0
N1 D:S58701 4.2 10.1 1.0
C2 D:S58701 4.3 7.5 1.0
HH D:TYR355 4.4 17.0 1.0
CE2 D:TYR355 4.5 4.1 1.0
CG D:LEU359 4.5 12.0 1.0
NH1 D:ARG120 4.5 32.2 1.0
HH12 D:ARG120 4.6 17.0 1.0
CD1 D:LEU531 4.7 7.9 1.0
CD2 D:LEU531 4.7 4.7 1.0
CG2 D:VAL116 4.8 12.5 1.0
CB D:VAL116 4.9 13.2 1.0
CB D:VAL349 4.9 2.0 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 11:01:22 2024

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