Chlorine in PDB 3mqe: Structure of Sc-75416 Bound at the Cox-2 Active Site

All present enzymatic activity of Structure of Sc-75416 Bound at the Cox-2 Active Site:
1.14.99.1;

The structure of Structure of Sc-75416 Bound at the Cox-2 Active Site, PDB code: 3mqe was solved by J.L.Wang, D.Limburg, M.J.Graneto, J.Springer, J.Rogier, J.R.Kiefer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.80
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	183.701, 140.378, 129.737, 90.00, 90.00, 90.00
R / Rfree (%)	23.6 / 29

The structure of Structure of Sc-75416 Bound at the Cox-2 Active Site also contains other interesting chemical elements:

Fluorine	(F)	12 atoms
Iron	(Fe)	4 atoms

The binding sites of Chlorine atom in the Structure of Sc-75416 Bound at the Cox-2 Active Site (pdb code 3mqe). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of Sc-75416 Bound at the Cox-2 Active Site, PDB code: 3mqe:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of Sc-75416 Bound at the Cox-2 Active Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Sc-75416 Bound at the Cox-2 Active Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:53.9 occ:1.00 CL1 A:416701 0.0 53.9 1.0 C4 A:416701 1.7 53.4 1.0 C1 A:416701 2.6 53.7 1.0 C5 A:416701 2.7 53.1 1.0 C11 A:416701 3.2 52.7 1.0 C8 A:416701 3.2 53.3 1.0 C9 A:416701 3.3 52.7 1.0 CD1 A:LEU517 3.9 36.8 1.0 CB A:ALA513 3.9 39.0 1.0 C3 A:416701 3.9 53.2 1.0 C2 A:416701 4.0 52.9 1.0 CG A:LEU517 4.0 37.2 1.0 CD2 A:LEU517 4.2 35.7 1.0 C6 A:416701 4.4 53.1 1.0 CD A:ARG106 4.7 54.5 1.0 C10 A:416701 4.7 51.6 1.0 CA A:ALA513 4.8 37.9 1.0 CG2 A:VAL102 4.9 54.6 1.0 CG1 A:VAL335 5.0 40.4 1.0 NH1 A:ARG106 5.0 55.3 1.0 O A:ALA513 5.0 37.2 1.0

Chlorine binding site 2 out of 4 in the Structure of Sc-75416 Bound at the Cox-2 Active Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Sc-75416 Bound at the Cox-2 Active Site within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl701 b:57.7 occ:1.00 CL1 B:416701 0.0 57.7 1.0 C4 B:416701 1.7 56.2 1.0 C1 B:416701 2.6 54.8 1.0 C5 B:416701 2.7 56.0 1.0 C11 B:416701 3.1 54.7 1.0 C8 B:416701 3.2 55.4 1.0 C9 B:416701 3.3 54.9 1.0 CD1 B:LEU517 3.8 40.1 1.0 C3 B:416701 3.9 53.9 1.0 CB B:ALA513 3.9 40.3 1.0 C2 B:416701 4.0 54.7 1.0 CG B:LEU517 4.1 38.3 1.0 CD2 B:LEU517 4.2 36.7 1.0 C6 B:416701 4.5 53.4 1.0 NH1 B:ARG106 4.5 33.9 1.0 C10 B:416701 4.7 54.3 1.0 CZ B:ARG106 4.8 33.7 1.0 CG1 B:VAL335 4.8 38.9 1.0 CA B:ALA513 4.9 39.7 1.0

Chlorine binding site 3 out of 4 in the Structure of Sc-75416 Bound at the Cox-2 Active Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Sc-75416 Bound at the Cox-2 Active Site within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl701 b:61.2 occ:1.00 CL1 C:416701 0.0 61.2 1.0 C4 C:416701 1.7 61.5 1.0 C1 C:416701 2.6 61.1 1.0 C5 C:416701 2.7 62.4 1.0 C11 C:416701 3.2 63.7 1.0 C8 C:416701 3.2 63.8 1.0 C9 C:416701 3.3 64.0 1.0 CD2 C:LEU517 3.9 49.5 1.0 C3 C:416701 3.9 60.6 1.0 C2 C:416701 4.0 61.1 1.0 CD1 C:LEU517 4.0 49.7 1.0 CG C:LEU517 4.2 49.4 1.0 CB C:ALA513 4.3 48.6 1.0 C6 C:416701 4.5 60.2 1.0 C10 C:416701 4.7 63.7 1.0 NH1 C:ARG106 4.8 59.8 1.0 CG1 C:VAL335 4.8 48.4 1.0 CA C:ALA513 4.9 47.4 1.0 CD C:ARG106 5.0 58.9 1.0

Chlorine binding site 4 out of 4 in the Structure of Sc-75416 Bound at the Cox-2 Active Site


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Sc-75416 Bound at the Cox-2 Active Site within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl701 b:58.0 occ:1.00 CL1 D:416701 0.0 58.0 1.0 C4 D:416701 1.7 56.5 1.0 C1 D:416701 2.6 56.7 1.0 C5 D:416701 2.7 56.0 1.0 C8 D:416701 3.2 55.3 1.0 C11 D:416701 3.3 54.0 1.0 C9 D:416701 3.3 55.1 1.0 CB D:ALA513 3.8 47.0 1.0 C3 D:416701 3.9 55.8 1.0 C2 D:416701 4.0 55.9 1.0 CD2 D:LEU517 4.2 45.9 1.0 CG D:LEU517 4.2 46.9 1.0 CD1 D:LEU517 4.2 46.8 1.0 C6 D:416701 4.4 55.4 1.0 CA D:ALA513 4.5 46.1 1.0 C10 D:416701 4.7 53.9 1.0 CG1 D:VAL335 4.7 42.4 1.0 O D:ALA513 4.9 45.4 1.0 CG2 D:VAL102 4.9 57.0 1.0

J.L.Wang, D.Limburg, M.J.Graneto, J.Springer, J.R.Hamper, S.Liao, J.L.Pawlitz, R.G.Kurumbail, T.Maziasz, J.J.Talley, J.R.Kiefer, J.Carter. The Novel Benzopyran Class of Selective Cyclooxygenase-2 Inhibitors. Part 2: the Second Clinical Candidate Having A Shorter and Favorable Human Half-Life. Bioorg.Med.Chem.Lett. V. 20 7159 2010.
ISSN: ISSN 0960-894X
PubMed: 20709553
DOI: 10.1016/J.BMCL.2010.07.054