Chlorine in PDB 4rrw: Crystal Structure of Apo Murine Cyclooxygenase-2

All present enzymatic activity of Crystal Structure of Apo Murine Cyclooxygenase-2:
1.14.99.1;

The structure of Crystal Structure of Apo Murine Cyclooxygenase-2, PDB code: 4rrw 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)	45.12 / 2.57
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	215.711, 121.047, 135.111, 90.00, 123.20, 90.00
R / Rfree (%)	18.4 / 21.6

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

Fluorine

(F)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of Apo Murine Cyclooxygenase-2 (pdb code 4rrw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Apo Murine Cyclooxygenase-2, PDB code: 4rrw:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Apo Murine 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 Apo Murine Cyclooxygenase-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl705 b:71.1 occ:1.00 CLE A:LUR705 0.0 71.1 1.0 CAQ A:LUR705 1.8 37.9 1.0 CAH A:LUR705 2.8 39.6 1.0 CAT A:LUR705 2.8 39.3 1.0 NAM A:LUR705 3.1 41.3 1.0 OG A:SER530 3.4 24.9 1.0 OAB A:LUR705 3.5 37.3 1.0 CB A:SER530 3.6 24.8 1.0 CD2 A:LEU531 3.6 35.6 1.0 CG1 A:VAL349 3.7 31.4 1.0 CG A:LEU531 3.7 37.4 1.0 CG2 A:VAL349 3.9 25.0 1.0 CA A:ALA527 3.9 35.0 1.0 CAS A:LUR705 4.0 38.8 1.0 CAF A:LUR705 4.1 42.3 1.0 CB A:ALA527 4.1 32.8 1.0 O A:ALA527 4.2 42.4 1.0 CAP A:LUR705 4.2 38.4 1.0 CD1 A:LEU531 4.3 42.2 1.0 CB A:VAL349 4.4 32.0 1.0 CAN A:LUR705 4.5 37.1 1.0 C A:ALA527 4.6 38.1 1.0 CAJ A:LUR705 4.6 39.9 1.0 N A:LEU531 4.6 35.7 1.0 CAG A:LUR705 4.6 41.2 1.0 CAR A:LUR705 4.9 37.0 1.0 CA A:SER530 4.9 28.4 1.0 N A:ALA527 5.0 38.2 1.0 CB A:LEU531 5.0 33.5 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Apo Murine 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 Apo Murine Cyclooxygenase-2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl705 b:98.2 occ:1.00 CLE B:LUR705 0.0 98.2 1.0 CAQ B:LUR705 1.8 41.1 1.0 CAH B:LUR705 2.8 42.3 1.0 CAT B:LUR705 2.8 42.2 1.0 NAM B:LUR705 3.1 42.0 1.0 OAB B:LUR705 3.1 46.1 1.0 OG B:SER530 3.4 38.4 1.0 CG1 B:VAL349 3.6 37.3 1.0 CD2 B:LEU531 3.7 34.2 1.0 CB B:SER530 3.7 35.5 1.0 CG B:LEU531 3.8 38.6 1.0 CG2 B:VAL349 3.8 37.8 1.0 CAS B:LUR705 4.0 43.9 1.0 CA B:ALA527 4.0 42.6 1.0 CAF B:LUR705 4.1 46.6 1.0 CB B:ALA527 4.2 43.5 1.0 CAP B:LUR705 4.2 45.1 1.0 O B:ALA527 4.3 50.9 1.0 CAN B:LUR705 4.3 47.4 1.0 CB B:VAL349 4.4 39.6 1.0 CD1 B:LEU531 4.4 39.2 1.0 N B:LEU531 4.6 38.1 1.0 CAJ B:LUR705 4.6 43.6 1.0 CAG B:LUR705 4.6 45.1 1.0 C B:ALA527 4.7 46.3 1.0 CAR B:LUR705 4.9 45.9 1.0 CA B:SER530 4.9 36.4 1.0 CAL B:LUR705 5.0 47.8 1.0 CB B:LEU531 5.0 39.2 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Apo Murine Cyclooxygenase-2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Apo Murine Cyclooxygenase-2 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl705 b:81.3 occ:1.00 CLE C:LUR705 0.0 81.3 1.0 CAQ C:LUR705 1.8 40.2 1.0 CAH C:LUR705 2.8 40.3 1.0 CAT C:LUR705 2.8 41.2 1.0 NAM C:LUR705 3.1 40.7 1.0 OAB C:LUR705 3.3 33.7 1.0 OG C:SER530 3.4 32.3 1.0 CB C:SER530 3.6 34.0 1.0 CD2 C:LEU531 3.6 38.6 1.0 CG1 C:VAL349 3.7 32.8 1.0 CG C:LEU531 3.7 43.1 1.0 CG2 C:VAL349 3.9 34.5 1.0 CA C:ALA527 4.0 35.7 1.0 CAS C:LUR705 4.0 36.3 1.0 CAF C:LUR705 4.1 41.2 1.0 CB C:ALA527 4.1 34.4 1.0 O C:ALA527 4.1 45.3 1.0 CAP C:LUR705 4.2 42.5 1.0 CD1 C:LEU531 4.3 45.2 1.0 CB C:VAL349 4.4 33.9 1.0 CAN C:LUR705 4.5 35.3 1.0 N C:LEU531 4.6 35.4 1.0 C C:ALA527 4.6 40.0 1.0 CAJ C:LUR705 4.6 34.2 1.0 CAG C:LUR705 4.6 41.3 1.0 CAR C:LUR705 4.9 35.7 1.0 CA C:SER530 4.9 31.6 1.0 CB C:LEU531 5.0 41.2 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Apo Murine Cyclooxygenase-2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Apo Murine Cyclooxygenase-2 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl705 b:71.6 occ:1.00 CLE D:LUR705 0.0 71.6 1.0 CAQ D:LUR705 1.8 35.4 1.0 CAH D:LUR705 2.8 36.9 1.0 CAT D:LUR705 2.8 35.9 1.0 NAM D:LUR705 3.1 35.0 1.0 OAB D:LUR705 3.3 36.5 1.0 OG D:SER530 3.5 33.4 1.0 CB D:SER530 3.6 34.5 1.0 CG D:LEU531 3.7 35.0 1.0 CD2 D:LEU531 3.8 35.5 1.0 CG1 D:VAL349 3.8 32.7 1.0 CG2 D:VAL349 3.9 37.0 1.0 CAS D:LUR705 3.9 30.6 1.0 CA D:ALA527 3.9 35.9 1.0 CAF D:LUR705 4.1 34.0 1.0 O D:ALA527 4.1 37.8 1.0 CB D:ALA527 4.1 37.2 1.0 CAP D:LUR705 4.2 37.7 1.0 CD1 D:LEU531 4.3 34.4 1.0 CAN D:LUR705 4.5 37.1 1.0 CAJ D:LUR705 4.5 31.6 1.0 CB D:VAL349 4.5 36.2 1.0 C D:ALA527 4.5 36.2 1.0 N D:LEU531 4.6 32.7 1.0 CAG D:LUR705 4.6 30.7 1.0 CAR D:LUR705 4.9 31.9 1.0 CA D:SER530 4.9 32.3 1.0 CB D:LEU531 5.0 33.9 1.0 N D:ALA527 5.0 35.6 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