Chlorine in PDB 4oty: Crystal Structure of Lumiracoxib Bound to the Apo-Mouse- Cyclooxygenase-2

All present enzymatic activity of Crystal Structure of Lumiracoxib Bound to the Apo-Mouse- Cyclooxygenase-2:
1.14.99.1;

The structure of Crystal Structure of Lumiracoxib Bound to the Apo-Mouse- Cyclooxygenase-2, PDB code: 4oty was solved by S.Xu, M.A.Windsor, S.Banerjee, L.J.Marnett, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.12 / 2.35
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	122.663, 133.173, 181.546, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 22.1

The structure of Crystal Structure of Lumiracoxib Bound to the Apo-Mouse- Cyclooxygenase-2 also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Lumiracoxib Bound to the Apo-Mouse- Cyclooxygenase-2 (pdb code 4oty). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Lumiracoxib Bound to the Apo-Mouse- Cyclooxygenase-2, PDB code: 4oty:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Lumiracoxib Bound to the Apo-Mouse- Cyclooxygenase-2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Lumiracoxib Bound to the Apo-Mouse- Cyclooxygenase-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl705 b:75.0 occ:1.00 CLE A:LUR705 0.0 75.0 1.0 CAQ A:LUR705 1.8 52.6 1.0 CAH A:LUR705 2.8 53.2 1.0 CAT A:LUR705 2.8 49.2 1.0 NAM A:LUR705 3.1 60.1 1.0 OAC A:LUR705 3.4 45.6 1.0 OG A:SER530 3.6 47.9 1.0 CA A:ALA527 3.7 42.4 1.0 CG1 A:VAL349 3.7 41.3 1.0 CB A:SER530 3.7 42.2 1.0 CB A:ALA527 3.8 48.1 1.0 O A:ALA527 3.9 50.0 1.0 CG A:LEU531 3.9 42.0 1.0 CAS A:LUR705 4.0 51.8 1.0 CG2 A:VAL349 4.1 37.7 1.0 CAF A:LUR705 4.1 59.9 1.0 CAP A:LUR705 4.2 54.1 1.0 CD2 A:LEU531 4.3 35.0 1.0 CD1 A:LEU531 4.3 53.7 1.0 C A:ALA527 4.3 43.5 1.0 CAJ A:LUR705 4.5 49.5 1.0 CB A:VAL349 4.5 40.6 1.0 CAN A:LUR705 4.6 44.5 1.0 CAG A:LUR705 4.6 64.1 1.0 N A:LEU531 4.7 45.3 1.0 N A:ALA527 4.8 45.9 1.0 CAR A:LUR705 4.9 49.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Lumiracoxib Bound to the Apo-Mouse- Cyclooxygenase-2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Lumiracoxib Bound to the Apo-Mouse- Cyclooxygenase-2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl705 b:87.9 occ:1.00 CLE B:LUR705 0.0 87.9 1.0 CAQ B:LUR705 1.8 54.0 1.0 CAH B:LUR705 2.8 46.3 1.0 CAT B:LUR705 2.8 54.5 1.0 NAM B:LUR705 3.1 60.9 1.0 OG B:SER530 3.6 57.7 1.0 OAC B:LUR705 3.6 51.3 1.0 CD2 B:LEU531 3.6 43.1 1.0 CB B:SER530 3.7 41.3 1.0 CA B:ALA527 3.8 48.3 1.0 CG1 B:VAL349 3.8 40.2 1.0 CG B:LEU531 3.8 49.9 1.0 CB B:ALA527 3.9 54.7 1.0 O B:ALA527 4.0 45.6 1.0 CAS B:LUR705 4.0 57.3 1.0 CG2 B:VAL349 4.0 34.0 1.0 CAF B:LUR705 4.1 42.3 1.0 CAP B:LUR705 4.2 61.4 1.0 C B:ALA527 4.4 45.3 1.0 CD1 B:LEU531 4.5 63.8 1.0 CB B:VAL349 4.6 47.4 1.0 CAJ B:LUR705 4.6 58.1 1.0 CAG B:LUR705 4.6 58.1 1.0 N B:LEU531 4.7 49.6 1.0 CAN B:LUR705 4.7 54.5 1.0 N B:ALA527 4.9 48.8 1.0 CAR B:LUR705 4.9 57.4 1.0 CA B:SER530 5.0 44.2 1.0

M.A.Windsor, P.L.Valk, S.Xu, S.Banerjee, L.J.Marnett. Exploring the Molecular Determinants of Substrate-Selective Inhibition of Cyclooxygenase-2 By Lumiracoxib. Bioorg.Med.Chem.Lett. V. 23 5860 2013.
ISSN: ISSN 0960-894X
PubMed: 24060487
DOI: 10.1016/J.BMCL.2013.08.097