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Iron 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:

Fluorine (F) 6 atoms
Bromine (Br) 2 atoms

Iron Binding Sites:

The binding sites of Iron 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 Iron atom.
In total 2 binding sites of Iron 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 Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 6cox

Go back to Iron Binding Sites List in 6cox
Iron binding site 1 out of 2 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 Iron with other atoms in the Fe 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:Fe682

b:26.3
occ:1.00
 FE A:HEM682 0.0 26.3 1.0
NA A:HEM682 1.9 25.9 1.0
NB A:HEM682 1.9 23.2 1.0
NC A:HEM682 2.0 21.1 1.0
ND A:HEM682 2.0 25.4 1.0
NE2 A:HIS388 2.2 29.5 1.0
C1B A:HEM682 3.0 26.6 1.0
C4A A:HEM682 3.0 29.6 1.0
C1A A:HEM682 3.0 31.8 1.0
C4B A:HEM682 3.0 17.0 1.0
C4C A:HEM682 3.0 19.9 1.0
C4D A:HEM682 3.0 25.4 1.0
C1C A:HEM682 3.0 16.4 1.0
C1D A:HEM682 3.0 21.1 1.0
CD2 A:HIS388 3.2 26.6 1.0
CE1 A:HIS388 3.2 33.0 1.0
CHB A:HEM682 3.4 25.9 1.0
CHA A:HEM682 3.4 29.8 1.0
CHC A:HEM682 3.4 12.9 1.0
CHD A:HEM682 3.4 19.3 1.0
C3A A:HEM682 4.2 29.6 1.0
C2B A:HEM682 4.2 26.4 1.0
C2A A:HEM682 4.2 31.4 1.0
C3B A:HEM682 4.2 19.1 1.0
C3C A:HEM682 4.2 18.0 1.0
C2C A:HEM682 4.3 11.9 1.0
C3D A:HEM682 4.3 22.3 1.0
C2D A:HEM682 4.3 20.2 1.0
CG A:HIS388 4.3 24.9 1.0
ND1 A:HIS388 4.4 29.0 1.0
NE2 A:HIS207 4.5 41.5 1.0
OE1 A:GLN203 4.7 20.6 1.0
CG A:GLN203 5.0 17.9 1.0
CE1 A:HIS207 5.0 38.8 1.0

Iron binding site 2 out of 2 in 6cox

Go back to Iron Binding Sites List in 6cox
Iron binding site 2 out of 2 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 Iron with other atoms in the Fe 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
B:Fe682

b:26.8
occ:1.00
 FE B:HEM682 0.0 26.8 1.0
NA B:HEM682 1.9 27.1 1.0
ND B:HEM682 2.0 22.6 1.0
NB B:HEM682 2.0 21.9 1.0
NC B:HEM682 2.0 23.2 1.0
NE2 B:HIS388 2.2 26.7 1.0
C4D B:HEM682 3.0 28.5 1.0
C4A B:HEM682 3.0 30.6 1.0
C1A B:HEM682 3.0 30.3 1.0
C1B B:HEM682 3.0 24.2 1.0
C1D B:HEM682 3.0 21.3 1.0
C4C B:HEM682 3.0 20.2 1.0
C4B B:HEM682 3.0 16.8 1.0
C1C B:HEM682 3.0 17.0 1.0
CD2 B:HIS388 3.1 27.7 1.0
CE1 B:HIS388 3.2 29.2 1.0
CHA B:HEM682 3.4 29.5 1.0
CHB B:HEM682 3.4 24.5 1.0
CHD B:HEM682 3.4 20.4 1.0
CHC B:HEM682 3.4 14.0 1.0
C3A B:HEM682 4.2 34.1 1.0
C3D B:HEM682 4.2 25.7 1.0
C2A B:HEM682 4.2 34.4 1.0
C2D B:HEM682 4.3 21.7 1.0
C2B B:HEM682 4.3 23.8 1.0
C3B B:HEM682 4.3 19.0 1.0
C2C B:HEM682 4.3 13.6 1.0
C3C B:HEM682 4.3 17.6 1.0
CG B:HIS388 4.3 28.5 1.0
ND1 B:HIS388 4.4 29.8 1.0
NE2 B:HIS207 4.5 39.4 1.0
OE1 B:GLN203 4.7 27.1 1.0
CG B:GLN203 5.0 20.3 1.0
CE1 B:HIS207 5.0 37.3 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: Tue Aug 6 15:09:43 2024

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