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Iron in PDB 4cox: Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Indomethacin

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

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

Protein crystallography data

The structure of Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Indomethacin, PDB code: 4cox 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 / 2.90
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 179.800, 133.600, 118.400, 90.00, 90.00, 90.00
R / Rfree (%) 21.9 / 30.9

Other elements in 4cox:

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

Chlorine (Cl) 4 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Indomethacin (pdb code 4cox). 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 Non- Selective Inhibitor, Indomethacin, PDB code: 4cox:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 4cox

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


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 Non- Selective Inhibitor, Indomethacin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe682

b:7.3
occ:1.00
 FE A:HEM682 0.0 7.3 1.0
NA A:HEM682 2.0 9.9 1.0
NC A:HEM682 2.0 10.0 1.0
NB A:HEM682 2.0 11.5 1.0
ND A:HEM682 2.0 8.9 1.0
NE2 A:HIS388 2.2 10.2 1.0
C4A A:HEM682 3.0 11.2 1.0
C1B A:HEM682 3.0 8.6 1.0
C4D A:HEM682 3.0 5.6 1.0
C1C A:HEM682 3.0 8.2 1.0
C1A A:HEM682 3.0 12.1 1.0
C1D A:HEM682 3.0 9.5 1.0
C4C A:HEM682 3.0 8.1 1.0
C4B A:HEM682 3.0 8.1 1.0
CE1 A:HIS388 3.2 12.4 1.0
CD2 A:HIS388 3.2 13.7 1.0
CHB A:HEM682 3.4 9.4 1.0
CHA A:HEM682 3.4 7.3 1.0
CHD A:HEM682 3.4 8.0 1.0
CHC A:HEM682 3.4 5.5 1.0
C3D A:HEM682 4.2 5.7 1.0
C3A A:HEM682 4.2 12.8 1.0
C2C A:HEM682 4.2 5.0 1.0
C2D A:HEM682 4.2 6.5 1.0
C2B A:HEM682 4.2 6.0 1.0
C3C A:HEM682 4.3 3.9 1.0
C2A A:HEM682 4.3 14.0 1.0
C3B A:HEM682 4.3 5.8 1.0
CG A:HIS388 4.3 16.6 1.0
OE1 A:GLN203 4.3 10.9 1.0
ND1 A:HIS388 4.4 14.8 1.0
NE2 A:HIS207 4.4 5.6 1.0
CE1 A:HIS207 4.5 10.1 1.0
CD A:GLN203 4.9 7.0 1.0
CG A:GLN203 5.0 2.0 1.0

Iron binding site 2 out of 4 in 4cox

Go back to Iron Binding Sites List in 4cox
Iron binding site 2 out of 4 in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Indomethacin


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 Non- Selective Inhibitor, Indomethacin within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe682

b:20.7
occ:1.00
 FE B:HEM682 0.0 20.7 1.0
ND B:HEM682 1.9 13.8 1.0
NC B:HEM682 2.0 10.1 1.0
NA B:HEM682 2.0 11.4 1.0
NB B:HEM682 2.0 12.7 1.0
NE2 B:HIS388 2.2 12.6 1.0
C4D B:HEM682 3.0 12.8 1.0
C4C B:HEM682 3.0 9.9 1.0
C1D B:HEM682 3.0 13.8 1.0
C4A B:HEM682 3.0 11.4 1.0
C1C B:HEM682 3.0 10.3 1.0
C1A B:HEM682 3.0 15.0 1.0
C1B B:HEM682 3.0 9.3 1.0
C4B B:HEM682 3.0 10.3 1.0
CD2 B:HIS388 3.2 14.1 1.0
CE1 B:HIS388 3.3 14.3 1.0
CHD B:HEM682 3.4 10.6 1.0
CHA B:HEM682 3.4 12.1 1.0
CHB B:HEM682 3.4 5.8 1.0
CHC B:HEM682 3.4 8.1 1.0
OE1 B:GLN203 4.1 6.3 1.0
C3D B:HEM682 4.2 11.3 1.0
C2C B:HEM682 4.2 6.7 1.0
C2D B:HEM682 4.2 12.2 1.0
C3A B:HEM682 4.2 12.6 1.0
C3C B:HEM682 4.2 8.1 1.0
C2A B:HEM682 4.3 13.1 1.0
C2B B:HEM682 4.3 9.8 1.0
C3B B:HEM682 4.3 7.8 1.0
CG B:HIS388 4.4 12.1 1.0
ND1 B:HIS388 4.5 9.9 1.0
NE2 B:HIS207 4.5 8.5 1.0
CE1 B:HIS207 4.5 10.4 1.0
CD B:GLN203 4.8 6.7 1.0
CG B:GLN203 4.9 7.5 1.0

Iron binding site 3 out of 4 in 4cox

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


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 Non- Selective Inhibitor, Indomethacin within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe682

b:15.5
occ:1.00
 FE C:HEM682 0.0 15.5 1.0
NA C:HEM682 1.9 8.5 1.0
NC C:HEM682 2.0 6.2 1.0
NB C:HEM682 2.0 7.2 1.0
ND C:HEM682 2.0 13.2 1.0
NE2 C:HIS388 2.2 12.2 1.0
C4A C:HEM682 3.0 7.9 1.0
C1B C:HEM682 3.0 4.0 1.0
C1C C:HEM682 3.0 7.7 1.0
C1A C:HEM682 3.0 10.0 1.0
C4D C:HEM682 3.0 7.7 1.0
C4B C:HEM682 3.0 4.7 1.0
C4C C:HEM682 3.0 5.4 1.0
C1D C:HEM682 3.0 10.2 1.0
CD2 C:HIS388 3.1 17.8 1.0
CE1 C:HIS388 3.2 12.0 1.0
CHB C:HEM682 3.3 5.3 1.0
CHA C:HEM682 3.4 5.2 1.0
CHC C:HEM682 3.4 5.2 1.0
CHD C:HEM682 3.4 6.5 1.0
C3A C:HEM682 4.2 7.1 1.0
C2B C:HEM682 4.2 4.0 1.0
C3D C:HEM682 4.2 8.5 1.0
C2C C:HEM682 4.2 5.5 1.0
C2A C:HEM682 4.2 10.2 1.0
C3B C:HEM682 4.2 2.3 1.0
CG C:HIS388 4.3 13.6 1.0
C3C C:HEM682 4.3 5.7 1.0
C2D C:HEM682 4.3 8.8 1.0
ND1 C:HIS388 4.3 11.8 1.0
OE1 C:GLN203 4.4 8.4 1.0
NE2 C:HIS207 4.5 12.1 1.0
CE1 C:HIS207 4.6 12.2 1.0
CG C:GLN203 4.9 7.3 1.0
CD C:GLN203 4.9 7.5 1.0

Iron binding site 4 out of 4 in 4cox

Go back to Iron Binding Sites List in 4cox
Iron binding site 4 out of 4 in the Cyclooxygenase-2 (Prostaglandin Synthase-2) Complexed with A Non- Selective Inhibitor, Indomethacin


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 Non- Selective Inhibitor, Indomethacin within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe682

b:16.3
occ:1.00
 FE D:HEM682 0.0 16.3 1.0
NA D:HEM682 1.9 12.5 1.0
ND D:HEM682 2.0 14.3 1.0
NC D:HEM682 2.0 10.9 1.0
NB D:HEM682 2.0 11.7 1.0
NE2 D:HIS388 2.2 13.8 1.0
C4A D:HEM682 3.0 12.1 1.0
C1A D:HEM682 3.0 13.8 1.0
C4D D:HEM682 3.0 11.6 1.0
C1C D:HEM682 3.0 10.2 1.0
C4C D:HEM682 3.0 11.2 1.0
C1D D:HEM682 3.0 12.1 1.0
C1B D:HEM682 3.0 8.3 1.0
C4B D:HEM682 3.0 10.4 1.0
CD2 D:HIS388 3.2 16.3 1.0
CE1 D:HIS388 3.2 13.8 1.0
CHA D:HEM682 3.4 11.0 1.0
CHB D:HEM682 3.4 5.9 1.0
CHD D:HEM682 3.4 11.2 1.0
CHC D:HEM682 3.4 7.4 1.0
C3A D:HEM682 4.2 11.0 1.0
OE1 D:GLN203 4.2 8.1 1.0
C3D D:HEM682 4.2 10.0 1.0
C3C D:HEM682 4.3 7.2 1.0
C2C D:HEM682 4.3 9.0 1.0
C2D D:HEM682 4.3 10.1 1.0
C2A D:HEM682 4.3 13.4 1.0
C2B D:HEM682 4.3 9.7 1.0
C3B D:HEM682 4.3 8.9 1.0
CG D:HIS388 4.4 13.8 1.0
NE2 D:HIS207 4.4 13.2 1.0
ND1 D:HIS388 4.4 11.5 1.0
CE1 D:HIS207 4.5 11.4 1.0
CD D:GLN203 4.8 8.6 1.0
CG D:GLN203 4.9 6.6 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: Mon Aug 5 00:37:59 2024

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