Atomistry » Iron » PDB 4ccx-4cun » 4cox
Atomistry »
  Iron »
    PDB 4ccx-4cun »
      4cox »

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

Last articles

Cl in 4LWE
Cl in 4LWB
Cl in 4LVM
Cl in 4LWA
Cl in 4LW1
Cl in 4LVT
Cl in 4LV9
Cl in 4LVL
Cl in 4LV6
Cl in 4LV1
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy