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Bromine 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
Iron (Fe) 4 atoms

Bromine Binding Sites:

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

Bromine binding site 1 out of 4 in 1cx2

Go back to Bromine Binding Sites List in 1cx2
Bromine 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 Bromine with other atoms in the Br 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:Br701

b:4.0
occ:1.00
 BR1 A:S58701 0.0 4.0 1.0
C14 A:S58701 1.8 2.0 1.0
C13 A:S58701 2.8 2.0 1.0
C15 A:S58701 2.8 2.2 1.0
CE2 A:TYR385 3.1 2.7 1.0
CZ2 A:TRP387 3.6 2.0 1.0
HH A:TYR385 3.7 17.0 1.0
CD2 A:TYR385 3.7 2.0 1.0
CZ A:TYR385 3.8 3.5 1.0
CH2 A:TRP387 3.9 2.6 1.0
CA A:GLY526 4.0 2.0 1.0
OH A:TYR385 4.1 2.7 1.0
CD1 A:LEU384 4.1 2.1 1.0
C12 A:S58701 4.1 5.3 1.0
C16 A:S58701 4.1 2.3 1.0
CE1 A:PHE381 4.2 2.0 1.0
C A:GLY526 4.2 2.0 1.0
O A:GLY526 4.3 2.0 1.0
CZ A:PHE381 4.6 2.0 1.0
C11 A:S58701 4.7 5.7 1.0
CE2 A:TRP387 4.8 3.9 1.0
CG A:TYR385 4.8 2.0 1.0
CB A:SER530 4.8 11.5 1.0
CE1 A:TYR385 4.9 2.7 1.0
N A:ALA527 4.9 4.4 1.0

Bromine binding site 2 out of 4 in 1cx2

Go back to Bromine Binding Sites List in 1cx2
Bromine 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 Bromine with other atoms in the Br 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:Br701

b:5.5
occ:1.00
 BR1 B:S58701 0.0 5.5 1.0
C14 B:S58701 1.8 2.0 1.0
C13 B:S58701 2.8 2.0 1.0
C15 B:S58701 2.8 4.3 1.0
CE2 B:TYR385 3.1 2.0 1.0
CZ2 B:TRP387 3.7 2.9 1.0
CZ B:TYR385 3.7 2.0 1.0
OH B:TYR385 3.7 3.2 1.0
CD2 B:TYR385 3.8 2.0 1.0
CH2 B:TRP387 3.8 2.9 1.0
C12 B:S58701 4.1 3.9 1.0
C16 B:S58701 4.1 5.4 1.0
O B:GLY526 4.1 4.3 1.0
CA B:GLY526 4.1 2.0 1.0
HG B:SER530 4.2 17.0 1.0
C B:GLY526 4.2 2.0 1.0
CE1 B:PHE381 4.3 2.0 1.0
CD1 B:LEU384 4.5 3.9 1.0
HH B:TYR385 4.5 17.0 1.0
C11 B:S58701 4.6 6.5 1.0
CZ B:PHE381 4.6 2.6 1.0
CB B:SER530 4.6 13.8 1.0
OG B:SER530 4.8 13.0 1.0
CE1 B:TYR385 4.8 2.0 1.0
CE2 B:TRP387 4.9 6.3 1.0
N B:ALA527 4.9 4.0 1.0
CG B:TYR385 4.9 3.5 1.0

Bromine binding site 3 out of 4 in 1cx2

Go back to Bromine Binding Sites List in 1cx2
Bromine 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 Bromine with other atoms in the Br 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:Br701

b:2.0
occ:1.00
 BR1 C:S58701 0.0 2.0 1.0
C14 C:S58701 1.9 3.6 1.0
C13 C:S58701 2.8 3.0 1.0
C15 C:S58701 2.9 4.0 1.0
CE2 C:TYR385 3.0 3.6 1.0
CZ2 C:TRP387 3.5 3.3 1.0
CD2 C:TYR385 3.6 3.5 1.0
CZ C:TYR385 3.8 2.0 1.0
HH C:TYR385 3.8 17.0 1.0
CH2 C:TRP387 3.9 2.0 1.0
CA C:GLY526 4.0 4.2 1.0
CD1 C:LEU384 4.0 2.6 1.0
OH C:TYR385 4.1 2.0 1.0
CE1 C:PHE381 4.2 2.0 1.0
C12 C:S58701 4.2 5.2 1.0
C16 C:S58701 4.2 2.8 1.0
O C:GLY526 4.3 5.5 1.0
C C:GLY526 4.3 4.8 1.0
CZ C:PHE381 4.6 2.0 1.0
CG C:TYR385 4.6 2.9 1.0
C11 C:S58701 4.7 5.7 1.0
CE2 C:TRP387 4.7 6.1 1.0
CE1 C:TYR385 4.7 2.2 1.0
CB C:SER530 4.9 12.5 1.0

Bromine binding site 4 out of 4 in 1cx2

Go back to Bromine Binding Sites List in 1cx2
Bromine 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 Bromine with other atoms in the Br 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:Br701

b:3.0
occ:1.00
 BR1 D:S58701 0.0 3.0 1.0
C14 D:S58701 1.9 3.0 1.0
C15 D:S58701 2.8 4.3 1.0
C13 D:S58701 2.9 2.0 1.0
CE2 D:TYR385 2.9 2.5 1.0
CD2 D:TYR385 3.6 2.5 1.0
CZ2 D:TRP387 3.6 2.9 1.0
CZ D:TYR385 3.6 4.0 1.0
OH D:TYR385 3.8 5.7 1.0
CH2 D:TRP387 3.9 2.0 1.0
CA D:GLY526 4.1 2.4 1.0
CE1 D:PHE381 4.1 2.1 1.0
CD1 D:LEU384 4.2 2.0 1.0
C16 D:S58701 4.2 4.9 1.0
C12 D:S58701 4.2 3.6 1.0
O D:GLY526 4.2 2.0 1.0
C D:GLY526 4.2 2.4 1.0
CZ D:PHE381 4.5 2.5 1.0
HH D:TYR385 4.6 17.0 1.0
CG D:TYR385 4.7 3.1 1.0
CB D:SER530 4.7 14.2 1.0
C11 D:S58701 4.7 4.3 1.0
CE1 D:TYR385 4.7 2.5 1.0
CE2 D:TRP387 4.8 7.7 1.0
OG D:SER530 4.9 15.1 1.0
N D:ALA527 5.0 2.9 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: Wed Jul 10 16:20:35 2024

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