Chlorine in PDB 4yl3: Crystal Structures of Mpges-1 Inhibitor Complexes

All present enzymatic activity of Crystal Structures of Mpges-1 Inhibitor Complexes:
5.3.99.3;

The structure of Crystal Structures of Mpges-1 Inhibitor Complexes, PDB code: 4yl3 was solved by J.G.Luz, S.Antonysamy, S.L.Kuklish, M.J.Fisher, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.41
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	76.434, 76.434, 123.264, 90.00, 90.00, 120.00
R / Rfree (%)	16.6 / 18.3

The structure of Crystal Structures of Mpges-1 Inhibitor Complexes also contains other interesting chemical elements:

Fluorine	(F)	7 atoms
Bromine	(Br)	1 atom

The binding sites of Chlorine atom in the Crystal Structures of Mpges-1 Inhibitor Complexes (pdb code 4yl3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structures of Mpges-1 Inhibitor Complexes, PDB code: 4yl3:

Chlorine binding site 1 out of 1 in the Crystal Structures of Mpges-1 Inhibitor Complexes


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structures of Mpges-1 Inhibitor Complexes within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:23.2 occ:1.00 CL1 A:4U9201 0.0 23.2 1.0 C23 A:4U9201 1.7 20.3 1.0 C22 A:4U9201 2.7 19.6 1.0 C18 A:4U9201 2.8 19.5 1.0 C1 A:4U9201 3.1 17.0 1.0 OG A:SER127 3.3 17.5 0.5 N2 A:4U9201 3.4 19.5 1.0 O A:HOH361 3.8 19.4 1.0 N1 A:4U9201 4.0 19.9 1.0 C21 A:4U9201 4.0 20.6 1.0 C19 A:4U9201 4.1 20.9 1.0 CB A:ALA123 4.2 21.0 1.0 C3 A:4U9201 4.3 19.9 1.0 CB A:SER127 4.3 21.9 0.5 CB A:SER127 4.4 17.8 0.5 NH2 A:ARG126 4.4 16.5 1.0 OG A:SER127 4.5 27.2 0.5 C20 A:4U9201 4.6 19.9 1.0 C2 A:4U9201 4.7 21.2 1.0 SG2 A:GSH202 4.7 23.3 0.7 CB A:PRO124 4.9 20.5 1.0 CA A:PRO124 4.9 17.6 1.0

J.G.Luz, S.Antonysamy, S.L.Kuklish, B.Condon, M.R.Lee, D.Allison, X.P.Yu, S.Chandrasekhar, R.Backer, A.Zhang, M.Russell, S.S.Chang, A.Harvey, A.V.Sloan, M.J.Fisher. Crystal Structures of Mpges-1 Inhibitor Complexes Form A Basis For the Rational Design of Potent Analgesic and Anti-Inflammatory Therapeutics. J.Med.Chem. V. 58 4727 2015.
ISSN: ISSN 0022-2623
PubMed: 25961169
DOI: 10.1021/ACS.JMEDCHEM.5B00330