Chlorine in PDB 3q7d: Structure of (R)-Naproxen Bound to Mcox-2.

All present enzymatic activity of Structure of (R)-Naproxen Bound to Mcox-2.:
1.14.99.1;

The structure of Structure of (R)-Naproxen Bound to Mcox-2., PDB code: 3q7d was solved by K.C.Duggan, D.J.Hermanson, J.Musee, J.J.Prusakiewicz, J.Scheib, B.D.Carter, S.Banerjee, L.J.Marnett, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.59 / 2.40
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	122.735, 133.028, 181.039, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 23.3

The structure of Structure of (R)-Naproxen Bound to Mcox-2. also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Chlorine atom in the Structure of (R)-Naproxen Bound to Mcox-2. (pdb code 3q7d). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of (R)-Naproxen Bound to Mcox-2., PDB code: 3q7d:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of (R)-Naproxen Bound to Mcox-2.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of (R)-Naproxen Bound to Mcox-2. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:33.6 occ:1.00 OG A:SER530 3.0 20.1 1.0 OH A:TYR385 3.1 20.8 1.0 O A:HOH861 3.2 19.4 1.0 CE2 A:TYR385 3.6 22.6 1.0 CB A:SER530 3.7 20.7 1.0 CE2 A:PHE205 3.7 14.3 1.0 CZ A:TYR385 3.8 21.2 1.0 CZ A:PHE381 3.9 19.6 1.0 CA A:SER530 4.2 22.6 1.0 C12 A:NPX1591 4.4 23.2 1.0 CZ A:PHE205 4.5 14.4 1.0 CZ A:PHE209 4.5 13.7 1.0 CD2 A:PHE205 4.6 18.2 1.0 CE2 A:PHE381 4.7 16.7 1.0 CE1 A:PHE381 4.8 17.1 1.0 CE1 A:TYR348 4.8 22.9 1.0 CD2 A:TYR385 4.8 19.8 1.0 O A:SER530 4.9 19.7 1.0 C A:SER530 5.0 21.7 1.0

Chlorine binding site 2 out of 2 in the Structure of (R)-Naproxen Bound to Mcox-2.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of (R)-Naproxen Bound to Mcox-2. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1 b:32.5 occ:1.00 OG B:SER530 3.0 27.0 1.0 O B:HOH686 3.0 20.9 1.0 OH B:TYR385 3.1 19.3 1.0 CB B:SER530 3.5 22.4 1.0 CE2 B:PHE205 3.7 23.2 1.0 CE2 B:TYR385 3.7 16.3 1.0 CZ B:TYR385 3.9 20.5 1.0 CZ B:PHE381 4.1 20.2 1.0 CA B:SER530 4.2 23.4 1.0 CZ B:PHE205 4.5 15.8 1.0 CD2 B:PHE205 4.6 22.5 1.0 CZ B:PHE209 4.6 18.9 1.0 CE1 B:TYR348 4.7 21.0 1.0 CD2 B:LEU534 4.7 17.1 1.0 CG1 B:VAL344 4.7 20.1 1.0 C12 B:NPX1591 4.7 29.5 1.0 O B:SER530 4.8 21.8 1.0 CE1 B:PHE381 4.9 16.6 1.0 C B:SER530 4.9 24.5 1.0 CE2 B:PHE381 4.9 15.9 1.0 CD2 B:TYR385 5.0 15.0 1.0

K.C.Duggan, D.J.Hermanson, J.Musee, J.J.Prusakiewicz, J.L.Scheib, B.D.Carter, S.Banerjee, J.A.Oates, L.J.Marnett. (R)-Profens Are Substrate-Selective Inhibitors of Endocannabinoid Oxygenation By Cox-2. Nat.Chem.Biol. V. 7 803 2011.
ISSN: ISSN 1552-4450
PubMed: 22053353
DOI: 10.1038/NCHEMBIO.663