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Iron 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:

Fluorine (F) 12 atoms
Bromine (Br) 4 atoms

Iron Binding Sites:

The binding sites of Iron 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 Iron atom.
In total 4 binding sites of Iron where determined in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558, PDB code: 1cx2:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 1cx2

Go back to Iron Binding Sites List in 1cx2
Iron binding site 1 out of 4 in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe 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:Fe682

b:2.0
occ:1.00
 FE A:HEM682 0.0 2.0 1.0
NA A:HEM682 1.9 2.0 1.0
NB A:HEM682 1.9 3.2 1.0
NC A:HEM682 2.0 3.3 1.0
ND A:HEM682 2.0 5.9 1.0
NE2 A:HIS388 2.2 6.9 1.0
C4A A:HEM682 3.0 2.0 1.0
C1B A:HEM682 3.0 4.1 1.0
C4B A:HEM682 3.0 2.9 1.0
C1A A:HEM682 3.0 2.0 1.0
C1C A:HEM682 3.0 3.3 1.0
C4D A:HEM682 3.0 3.7 1.0
C4C A:HEM682 3.0 3.2 1.0
C1D A:HEM682 3.0 5.1 1.0
CD2 A:HIS388 3.2 9.2 1.0
CE1 A:HIS388 3.2 5.9 1.0
CHB A:HEM682 3.3 2.9 1.0
CHC A:HEM682 3.4 2.8 1.0
CHA A:HEM682 3.4 2.0 1.0
CHD A:HEM682 3.4 3.9 1.0
HE2 A:HIS207 3.8 17.0 1.0
C3A A:HEM682 4.2 2.0 1.0
C2A A:HEM682 4.2 2.9 1.0
C2B A:HEM682 4.2 2.0 1.0
C3B A:HEM682 4.2 2.6 1.0
C2C A:HEM682 4.2 4.9 1.0
C3D A:HEM682 4.2 7.0 1.0
C3C A:HEM682 4.3 5.1 1.0
C2D A:HEM682 4.3 6.8 1.0
CG A:HIS388 4.3 10.7 1.0
OE1 A:GLN203 4.4 4.6 1.0
ND1 A:HIS388 4.4 9.1 1.0
NE2 A:HIS207 4.6 6.6 1.0
CE1 A:HIS207 4.9 7.0 1.0
CG1 A:VAL447 5.0 2.0 1.0

Iron binding site 2 out of 4 in 1cx2

Go back to Iron Binding Sites List in 1cx2
Iron binding site 2 out of 4 in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe 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
B:Fe682

b:4.1
occ:1.00
 FE B:HEM682 0.0 4.1 1.0
NA B:HEM682 1.9 3.8 1.0
NB B:HEM682 1.9 2.1 1.0
ND B:HEM682 2.0 6.4 1.0
NC B:HEM682 2.0 3.3 1.0
NE2 B:HIS388 2.2 3.8 1.0
C4A B:HEM682 3.0 4.3 1.0
C1B B:HEM682 3.0 2.9 1.0
C4B B:HEM682 3.0 2.0 1.0
C4D B:HEM682 3.0 7.8 1.0
C1A B:HEM682 3.0 3.7 1.0
C1C B:HEM682 3.0 3.3 1.0
C4C B:HEM682 3.0 3.1 1.0
C1D B:HEM682 3.0 5.5 1.0
CD2 B:HIS388 3.1 7.6 1.0
CE1 B:HIS388 3.2 4.7 1.0
CHB B:HEM682 3.4 3.2 1.0
CHC B:HEM682 3.4 2.1 1.0
CHA B:HEM682 3.4 4.5 1.0
CHD B:HEM682 3.4 4.0 1.0
HE2 B:HIS207 3.9 17.0 1.0
C3B B:HEM682 4.2 2.0 1.0
C3A B:HEM682 4.2 2.5 1.0
C2B B:HEM682 4.2 2.0 1.0
C2C B:HEM682 4.2 3.7 1.0
C3D B:HEM682 4.2 8.7 1.0
C2A B:HEM682 4.2 3.4 1.0
CG B:HIS388 4.2 8.7 1.0
C2D B:HEM682 4.2 6.8 1.0
C3C B:HEM682 4.2 3.7 1.0
OE1 B:GLN203 4.3 3.6 1.0
ND1 B:HIS388 4.3 7.6 1.0
NE2 B:HIS207 4.6 7.8 1.0
CE1 B:HIS207 4.9 6.9 1.0

Iron binding site 3 out of 4 in 1cx2

Go back to Iron Binding Sites List in 1cx2
Iron binding site 3 out of 4 in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe 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
C:Fe682

b:2.1
occ:1.00
 FE C:HEM682 0.0 2.1 1.0
NB C:HEM682 1.9 2.0 1.0
NA C:HEM682 1.9 2.3 1.0
NC C:HEM682 2.0 3.5 1.0
ND C:HEM682 2.0 5.2 1.0
NE2 C:HIS388 2.2 7.3 1.0
C1B C:HEM682 2.9 3.8 1.0
C4A C:HEM682 3.0 2.0 1.0
C4B C:HEM682 3.0 2.0 1.0
C1C C:HEM682 3.0 3.6 1.0
C1A C:HEM682 3.0 2.6 1.0
C4D C:HEM682 3.0 5.7 1.0
C4C C:HEM682 3.0 3.4 1.0
C1D C:HEM682 3.0 6.0 1.0
CD2 C:HIS388 3.1 9.0 1.0
CE1 C:HIS388 3.2 5.9 1.0
CHB C:HEM682 3.3 2.8 1.0
CHC C:HEM682 3.3 2.0 1.0
CHA C:HEM682 3.4 2.4 1.0
CHD C:HEM682 3.4 4.5 1.0
HE2 C:HIS207 3.9 17.0 1.0
C2B C:HEM682 4.2 2.6 1.0
C3B C:HEM682 4.2 2.8 1.0
CG C:HIS388 4.2 9.9 1.0
C3A C:HEM682 4.2 2.0 1.0
C2C C:HEM682 4.2 5.1 1.0
C2A C:HEM682 4.2 2.1 1.0
C3D C:HEM682 4.2 7.2 1.0
OE1 C:GLN203 4.2 4.9 1.0
C3C C:HEM682 4.3 4.2 1.0
C2D C:HEM682 4.3 8.1 1.0
ND1 C:HIS388 4.3 7.7 1.0
NE2 C:HIS207 4.6 8.3 1.0
CE1 C:HIS207 4.8 7.5 1.0

Iron binding site 4 out of 4 in 1cx2

Go back to Iron Binding Sites List in 1cx2
Iron binding site 4 out of 4 in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Selective Inhibitor, Sc-558


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe 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
D:Fe682

b:5.7
occ:1.00
 FE D:HEM682 0.0 5.7 1.0
NA D:HEM682 1.9 2.3 1.0
NB D:HEM682 1.9 4.3 1.0
ND D:HEM682 2.0 6.0 1.0
NC D:HEM682 2.0 3.5 1.0
NE2 D:HIS388 2.2 5.5 1.0
C4A D:HEM682 3.0 2.0 1.0
C1B D:HEM682 3.0 4.6 1.0
C1A D:HEM682 3.0 2.4 1.0
C4D D:HEM682 3.0 5.4 1.0
C4B D:HEM682 3.0 4.9 1.0
C1C D:HEM682 3.0 3.1 1.0
C1D D:HEM682 3.0 6.3 1.0
C4C D:HEM682 3.0 3.8 1.0
CD2 D:HIS388 3.0 8.1 1.0
CE1 D:HIS388 3.1 6.5 1.0
CHB D:HEM682 3.3 2.4 1.0
CHA D:HEM682 3.4 2.0 1.0
CHC D:HEM682 3.4 3.5 1.0
CHD D:HEM682 3.4 3.9 1.0
HE2 D:HIS207 3.9 17.0 1.0
CG D:HIS388 4.2 9.4 1.0
C3A D:HEM682 4.2 2.0 1.0
C2A D:HEM682 4.2 3.4 1.0
OE1 D:GLN203 4.2 5.7 1.0
C3D D:HEM682 4.2 7.6 1.0
C2C D:HEM682 4.2 4.4 1.0
C2D D:HEM682 4.2 7.6 1.0
C2B D:HEM682 4.2 2.2 1.0
C3B D:HEM682 4.2 2.8 1.0
C3C D:HEM682 4.3 5.4 1.0
ND1 D:HIS388 4.3 7.8 1.0
NE2 D:HIS207 4.6 8.4 1.0
CE1 D:HIS207 4.8 9.1 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: Sat Aug 3 03:32:41 2024

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