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Bromine 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
Iron (Fe) 2 atoms

Bromine Binding Sites:

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

Bromine binding site 1 out of 2 in 6cox

Go back to Bromine Binding Sites List in 6cox
Bromine 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 Bromine with other atoms in the Br 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:Br701

b:26.3
occ:1.00
 BR1 A:S58701 0.0 26.3 1.0
C14 A:S58701 1.8 3.8 1.0
C13 A:S58701 2.8 2.8 1.0
C15 A:S58701 2.8 2.2 1.0
CE2 A:TYR385 3.2 22.5 1.0
CZ2 A:TRP387 3.7 5.0 1.0
CD2 A:TYR385 3.7 19.8 1.0
CZ A:TYR385 3.9 25.9 1.0
CD1 A:LEU384 3.9 2.5 1.0
C12 A:S58701 4.1 2.9 1.0
C16 A:S58701 4.1 4.7 1.0
O A:GLY526 4.1 14.4 1.0
CA A:GLY526 4.1 14.9 1.0
OH A:TYR385 4.1 25.6 1.0
CH2 A:TRP387 4.2 5.1 1.0
CE1 A:PHE381 4.2 7.3 1.0
C A:GLY526 4.2 14.9 1.0
C11 A:S58701 4.6 7.2 1.0
O A:MET522 4.7 19.4 1.0
CG A:TYR385 4.7 17.2 1.0
CE2 A:TRP387 4.8 5.3 1.0
CZ A:PHE381 4.8 11.3 1.0
CE1 A:TYR385 4.8 23.7 1.0
CB A:SER530 4.9 7.4 1.0
N A:ALA527 5.0 15.4 1.0

Bromine binding site 2 out of 2 in 6cox

Go back to Bromine Binding Sites List in 6cox
Bromine 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 Bromine with other atoms in the Br 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:Br701

b:21.8
occ:1.00
 BR1 B:S58701 0.0 21.8 1.0
C14 B:S58701 1.8 2.0 1.0
C15 B:S58701 2.8 2.0 1.0
C13 B:S58701 2.8 2.0 1.0
CE2 B:TYR385 3.0 21.6 1.0
CD2 B:TYR385 3.6 22.7 1.0
CZ2 B:TRP387 3.7 2.0 1.0
CZ B:TYR385 3.8 21.0 1.0
CD1 B:LEU384 3.8 3.0 1.0
OH B:TYR385 4.1 23.1 1.0
C16 B:S58701 4.1 8.9 1.0
C12 B:S58701 4.1 2.0 1.0
CH2 B:TRP387 4.1 5.6 1.0
CA B:GLY526 4.1 11.4 1.0
O B:GLY526 4.1 9.7 1.0
CE1 B:PHE381 4.2 11.6 1.0
C B:GLY526 4.3 10.6 1.0
C11 B:S58701 4.6 8.5 1.0
CG B:TYR385 4.6 16.0 1.0
CE1 B:TYR385 4.7 22.1 1.0
CZ B:PHE381 4.8 9.9 1.0
O B:MET522 4.8 24.1 1.0
CE2 B:TRP387 4.8 2.0 1.0
CB B:SER530 4.9 8.4 1.0
OG B:SER530 5.0 2.4 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: Thu Jul 11 01:34:51 2024

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