Atomistry » Bromine » PDB 101d-1e5a » 1cx2
Atomistry »
  Bromine »
    PDB 101d-1e5a »
      1cx2 »

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: Mon Jul 7 03:02:33 2025

Last articles

Ca in 5M7G
Ca in 5M6C
Ca in 5M7E
Ca in 5M69
Ca in 5M6D
Ca in 5M5F
Ca in 5M3C
Ca in 5M2S
Ca in 5M62
Ca in 5M2O
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy