Chlorine in PDB 6nco: Fragment-Based Discovery of An APOE4 Stabilizer

The structure of Fragment-Based Discovery of An APOE4 Stabilizer, PDB code: 6nco was solved by C.G.Jakob, W.Qiu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.46 / 1.71
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	40.960, 52.870, 86.440, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 22

The binding sites of Chlorine atom in the Fragment-Based Discovery of An APOE4 Stabilizer (pdb code 6nco). 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 Fragment-Based Discovery of An APOE4 Stabilizer, PDB code: 6nco:

Chlorine binding site 1 out of 1 in the Fragment-Based Discovery of An APOE4 Stabilizer


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Fragment-Based Discovery of An APOE4 Stabilizer within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:35.8 occ:1.00 CL14 A:KQP201 0.0 35.8 1.0 C13 A:KQP201 1.8 33.5 1.0 C15 A:KQP201 2.7 37.1 1.0 C12 A:KQP201 2.8 30.2 1.0 CD2 A:LEU30 3.4 21.7 0.1 CE3 A:TRP34 3.5 19.2 1.0 CD2 A:TRP34 3.6 16.9 1.0 CD1 A:LEU149 3.6 31.6 1.0 CD2 A:LEU30 3.9 24.5 0.9 CZ3 A:TRP34 3.9 19.4 1.0 CG A:TRP34 4.0 15.9 1.0 C16 A:KQP201 4.0 34.0 1.0 CB A:ALA152 4.1 20.1 1.0 CE2 A:TRP34 4.1 19.8 1.0 C11 A:KQP201 4.1 37.4 1.0 CG A:LEU30 4.2 18.9 0.9 CA A:LEU149 4.2 22.0 1.0 CB A:TRP34 4.3 17.6 1.0 CH2 A:TRP34 4.5 19.6 1.0 CD1 A:LEU30 4.5 20.7 0.9 CB A:LEU149 4.6 23.3 1.0 CZ2 A:TRP34 4.6 19.5 1.0 C17 A:KQP201 4.6 39.4 1.0 CD1 A:TRP34 4.7 18.6 1.0 CG A:LEU30 4.7 20.6 0.1 CG A:LEU149 4.7 32.9 1.0 NE1 A:TRP34 4.8 21.3 1.0 N A:LEU149 4.8 19.4 1.0 CD1 A:LEU30 4.8 21.9 0.1 O A:LEU148 4.8 21.2 1.0 CG A:LEU148 4.9 18.9 1.0

A.M.Petros, A.Korepanova, C.G.Jakob, W.Qiu, S.C.Panchal, J.Wang, J.D.Dietrich, J.T.Brewer, F.Pohlki, A.Kling, K.Wilcox, V.Lakics, L.Bahnassawy, P.Reinhardt, S.K.Partha, P.M.Bodelle, M.Lake, E.I.Charych, V.S.Stoll, C.Sun, E.G.Mohler. Fragment-Based Discovery of An Apolipoprotein E4 (APOE4) Stabilizer. J.Med.Chem. V. 62 4120 2019.
ISSN: ISSN 0022-2623
PubMed: 30933499
DOI: 10.1021/ACS.JMEDCHEM.9B00178