Chlorine in PDB 3nt1: High Resolution Structure of Naproxen:Cox-2 Complex.

All present enzymatic activity of High Resolution Structure of Naproxen:Cox-2 Complex.:
1.14.99.1;

The structure of High Resolution Structure of Naproxen:Cox-2 Complex., PDB code: 3nt1 was solved by K.C.Duggan, J.Musee, M.J.Walters, J.M.Harp, J.R.Kiefer, J.A.Oates, L.J.Marnett, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.73
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	122.295, 133.233, 181.269, 90.00, 90.00, 90.00
R / Rfree (%)	16.7 / 18.6

The structure of High Resolution Structure of Naproxen:Cox-2 Complex. also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Chlorine atom in the High Resolution Structure of Naproxen:Cox-2 Complex. (pdb code 3nt1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the High Resolution Structure of Naproxen:Cox-2 Complex., PDB code: 3nt1:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the High Resolution Structure of Naproxen:Cox-2 Complex.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of High Resolution Structure of Naproxen:Cox-2 Complex. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:25.0 occ:1.00 OG A:SER530 3.1 20.3 1.0 OH A:TYR385 3.1 18.6 1.0 O A:HOH638 3.3 19.4 1.0 CB A:SER530 3.6 18.6 1.0 CE1 A:TYR385 3.6 17.4 1.0 CE2 A:PHE205 3.7 17.1 1.0 CZ A:TYR385 3.8 17.4 1.0 CZ A:PHE381 3.9 18.2 1.0 CA A:SER530 4.2 18.3 1.0 CD2 A:PHE205 4.5 18.4 1.0 CZ A:PHE205 4.5 16.6 1.0 CE2 A:TYR348 4.6 18.6 1.0 C12 A:NPS5 4.6 20.9 1.0 CZ A:PHE209 4.6 17.7 1.0 CE1 A:PHE381 4.7 18.6 1.0 CE2 A:PHE381 4.8 18.6 1.0 CG1 A:VAL344 4.8 16.1 1.0 CD1 A:TYR385 4.9 16.9 1.0 C A:SER530 4.9 18.6 1.0 O A:SER530 5.0 18.3 1.0

Chlorine binding site 2 out of 2 in the High Resolution Structure of Naproxen:Cox-2 Complex.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of High Resolution Structure of Naproxen:Cox-2 Complex. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1 b:26.7 occ:1.00 OG B:SER530 3.0 20.7 1.0 OH B:TYR385 3.1 20.0 1.0 O B:HOH736 3.2 20.5 1.0 CB B:SER530 3.6 19.4 1.0 CE1 B:TYR385 3.6 18.1 1.0 CE2 B:PHE205 3.7 16.7 1.0 CZ B:TYR385 3.8 19.4 1.0 CZ B:PHE381 3.8 18.9 1.0 CA B:SER530 4.1 18.9 1.0 CD2 B:PHE205 4.5 16.7 1.0 CZ B:PHE205 4.6 16.4 1.0 C12 B:NPS4 4.6 21.1 1.0 CE1 B:PHE381 4.6 18.1 1.0 CZ B:PHE209 4.6 18.1 1.0 CE2 B:TYR348 4.7 18.9 1.0 CE2 B:PHE381 4.7 17.6 1.0 CG1 B:VAL344 4.8 16.7 1.0 CD1 B:TYR385 4.9 17.9 1.0 C B:SER530 4.9 19.1 1.0 O B:SER530 4.9 18.2 1.0

K.C.Duggan, M.J.Walters, J.Musee, J.M.Harp, J.R.Kiefer, J.A.Oates, L.J.Marnett. Molecular Basis For Cyclooxygenase Inhibition By the Non-Steroidal Anti-Inflammatory Drug Naproxen. J.Biol.Chem. V. 285 34950 2010.
ISSN: ISSN 0021-9258
PubMed: 20810665
DOI: 10.1074/JBC.M110.162982