Chlorine in PDB 4rrx: Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib

All present enzymatic activity of Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib:
1.14.99.1;

The structure of Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib, PDB code: 4rrx was solved by S.Xu, A.L.Blobaum, S.Banerjee, L.J.Marnett, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.25 / 2.78
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	180.985, 132.433, 120.354, 90.00, 90.00, 90.00
R / Rfree (%)	24.9 / 27.7

The structure of Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib (pdb code 4rrx). 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 Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib, PDB code: 4rrx:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib


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 Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl706 b:37.3 occ:1.00 CLE A:LUR706 0.0 37.3 1.0 CAQ A:LUR706 1.8 19.2 1.0 CAH A:LUR706 2.8 16.5 1.0 CAT A:LUR706 2.8 19.5 1.0 NAM A:LUR706 3.1 10.8 1.0 CG A:LEU531 3.6 34.2 1.0 CG1 A:VAL349 3.7 34.1 1.0 CD2 A:LEU531 3.8 33.6 1.0 CA A:ALA527 3.9 35.2 1.0 CAS A:LUR706 4.0 4.2 1.0 CD1 A:LEU531 4.1 35.5 1.0 CB A:ALA527 4.1 36.0 1.0 O A:ALA527 4.1 34.5 1.0 CAF A:LUR706 4.1 15.6 1.0 CB A:SER530 4.2 32.8 1.0 OAC A:LUR706 4.2 1.7 1.0 CG2 A:VAL349 4.2 33.6 1.0 CAP A:LUR706 4.2 18.7 1.0 OG A:SER530 4.2 51.2 1.0 CAJ A:LUR706 4.5 3.6 1.0 C A:ALA527 4.5 35.1 1.0 CB A:VAL349 4.6 34.0 1.0 CAG A:LUR706 4.6 15.2 1.0 N A:LEU531 4.8 33.1 1.0 CB A:LEU531 4.9 33.9 1.0 CAR A:LUR706 4.9 3.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib


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 Apo Murine V89W Cyclooxygenase-2 Complexed with Lumiracoxib within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl706 b:52.5 occ:1.00 CLE B:LUR706 0.0 52.5 1.0 CAQ B:LUR706 1.8 33.0 1.0 CAH B:LUR706 2.8 39.1 1.0 CAT B:LUR706 2.9 28.9 1.0 NAM B:LUR706 3.1 27.9 1.0 CG B:LEU531 3.7 37.4 1.0 CG1 B:VAL349 3.8 40.8 1.0 CD2 B:LEU531 3.9 39.1 1.0 CA B:ALA527 3.9 37.3 1.0 CAS B:LUR706 3.9 25.0 1.0 CB B:SER530 4.0 34.2 1.0 OG B:SER530 4.0 34.0 1.0 O B:ALA527 4.1 36.6 1.0 CAF B:LUR706 4.1 32.8 1.0 CB B:ALA527 4.1 39.0 1.0 CD1 B:LEU531 4.2 41.6 1.0 CG2 B:VAL349 4.2 39.5 1.0 CAP B:LUR706 4.2 28.2 1.0 OAC B:LUR706 4.4 25.6 1.0 C B:ALA527 4.5 37.0 1.0 CAJ B:LUR706 4.5 22.2 1.0 CB B:VAL349 4.6 40.3 1.0 CAG B:LUR706 4.6 30.5 1.0 N B:LEU531 4.7 34.9 1.0 CAR B:LUR706 4.8 25.9 1.0 CB B:LEU531 5.0 36.7 1.0 N B:ALA527 5.0 37.0 1.0

A.L.Blobaum, S.Xu, S.W.Rowlinson, K.C.Duggan, S.Banerjee, S.N.Kudalkar, W.R.Birmingham, K.Ghebreselasie, L.J.Marnett. Action at A Distance: Mutations of Peripheral Residues Transform Rapid Reversible Inhibitors to Slow, Tight Binders of Cyclooxygenase-2. J.Biol.Chem. 2015.
ISSN: ESSN 1083-351X
DOI: 10.1074/JBC.M114.635987