Chlorine in PDB 4rls: Lactate Dehydrogenase in Complex with Inhibitor Compound 47

All present enzymatic activity of Lactate Dehydrogenase in Complex with Inhibitor Compound 47:
1.1.1.27;

The structure of Lactate Dehydrogenase in Complex with Inhibitor Compound 47, PDB code: 4rls was solved by C.Eigenbrot, M.H.Ultsch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.91
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	77.234, 81.758, 104.563, 90.00, 98.28, 90.00
R / Rfree (%)	19.2 / 23.3

The binding sites of Chlorine atom in the Lactate Dehydrogenase in Complex with Inhibitor Compound 47 (pdb code 4rls). 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 Lactate Dehydrogenase in Complex with Inhibitor Compound 47, PDB code: 4rls:

Chlorine binding site 1 out of 1 in the Lactate Dehydrogenase in Complex with Inhibitor Compound 47


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Lactate Dehydrogenase in Complex with Inhibitor Compound 47 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl802 b:48.1 occ:1.00 CL D:49C802 0.0 48.1 1.0 C23 D:49C802 1.8 62.1 1.0 C22 D:49C802 2.7 65.6 1.0 C18 D:49C802 2.8 50.7 1.0 NH2 D:ARG168 3.1 32.3 1.0 S17 D:49C802 3.2 43.4 1.0 OD2 D:ASP165 3.4 30.8 1.0 CG D:ASP165 3.5 28.9 1.0 CA D:ASP165 3.8 19.8 1.0 OD1 D:ASP165 3.9 33.7 1.0 CB D:ASP165 3.9 27.3 1.0 O D:HOH961 4.0 36.0 1.0 CE1 D:HIS192 4.0 28.4 1.0 O D:VAL233 4.0 42.4 1.0 C21 D:49C802 4.0 62.6 1.0 CG1 D:VAL233 4.0 34.3 1.0 C19 D:49C802 4.1 56.2 1.0 N D:ASP165 4.1 19.4 1.0 CZ D:ARG168 4.4 31.2 1.0 CD D:ARG168 4.4 30.3 1.0 C20 D:49C802 4.6 70.6 1.0 ND1 D:HIS192 4.6 26.6 1.0 CB D:ALA237 4.7 35.5 1.0 C D:LEU164 4.8 25.1 1.0 C D:VAL233 4.8 37.2 1.0 NE D:ARG168 4.8 28.6 1.0 C16 D:49C802 4.9 45.2 1.0 NE2 D:HIS192 4.9 31.1 1.0 CG D:LEU164 4.9 29.5 1.0 CA D:GLY193 5.0 34.5 1.0

B.P.Fauber, P.S.Dragovich, J.Chen, L.B.Corson, C.Z.Ding, C.Eigenbrot, S.Labadie, S.Malek, D.Peterson, K.Robarge, S.Sideris, M.Ultsch, B.Q.Wei, I.Yen, Q.Yue, A.Zhou. Identification of 3,6-Disubstituted Dihydropyrones As Inhibitors of Human Lactate Dehydrogenase Bioorg.Med.Chem.Lett. 2014.
ISSN: ESSN 1464-3405
DOI: 10.1016/J.BMCL.2014.10.067