Chlorine in PDB 6ljv: Crystal Structure of Human FABP4 in Complex with A Novel Inhibitor

The structure of Crystal Structure of Human FABP4 in Complex with A Novel Inhibitor, PDB code: 6ljv was solved by H.X.Su, X.L.Zhang, M.J.Li, Y.C.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.87 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	32.529, 53.965, 75.410, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 22.8

The binding sites of Chlorine atom in the Crystal Structure of Human FABP4 in Complex with A Novel Inhibitor (pdb code 6ljv). 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 Structure of Human FABP4 in Complex with A Novel Inhibitor, PDB code: 6ljv:

Chlorine binding site 1 out of 1 in the Crystal Structure of Human FABP4 in Complex with A Novel Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human FABP4 in Complex with A Novel Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:36.0 occ:1.00 CL1 A:EHC201 0.0 36.0 1.0 C11 A:EHC201 1.7 35.0 1.0 C10 A:EHC201 2.7 34.0 1.0 C12 A:EHC201 2.7 32.2 1.0 C14 A:EHC201 3.1 35.0 1.0 C19 A:EHC201 3.4 35.3 1.0 CE2 A:PHE57 3.5 28.2 1.0 CB A:ALA33 3.6 17.4 1.0 CB A:ASP76 3.8 28.2 1.0 N A:ASP76 3.9 24.0 1.0 C15 A:EHC201 3.9 39.8 1.0 CB A:ALA75 4.0 26.8 1.0 C9 A:EHC201 4.0 36.1 1.0 C7 A:EHC201 4.0 34.5 1.0 CZ A:PHE57 4.1 24.9 1.0 OD1 A:ASP76 4.2 21.5 1.0 C A:ALA75 4.2 27.9 1.0 CA A:ASP76 4.2 22.2 1.0 SD A:MET20 4.3 19.7 1.0 CG A:ASP76 4.4 22.6 1.0 C18 A:EHC201 4.4 33.6 1.0 CD2 A:PHE57 4.4 23.4 1.0 C8 A:EHC201 4.5 40.3 1.0 CA A:ALA75 4.7 26.7 1.0 CG2 A:THR29 4.7 20.3 1.0 O A:ALA75 4.7 28.2 1.0 C16 A:EHC201 4.8 38.4 1.0 CA A:ALA33 5.0 16.3 1.0 C17 A:EHC201 5.0 37.3 1.0

H.Su, Y.Zou, G.Chen, H.Dou, H.Xie, X.Yuan, X.Zhang, N.Zhang, M.Li, Y.Xu. Exploration of Fragment Binding Poses Leading to Efficient Discovery of Highly Potent and Orally Effective Inhibitors of FABP4 For Anti-Inflammation. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32202425
DOI: 10.1021/ACS.JMEDCHEM.9B02107