Chlorine in PDB 6qyo: Structure of Mbp-Mcl-1 in Complex with Compound 18A

The structure of Structure of Mbp-Mcl-1 in Complex with Compound 18A, PDB code: 6qyo was solved by P.Dokurno, Z.Szlavik, L.Ondi, M.Csekei, A.Paczal, Z.B.Szabo, G.Radics, J.Murray, J.Davidson, I.Chen, B.Davis, R.E.Hubbard, C.Pedder, A.E.Surgenor, J.Smith, A.Robertson, G.Letoumelin-Braizat, N.Cauquil, M.Zarka, D.Demarles, F.Perron-Sierra, O.Geneste, A.Kotschy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.10
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	99.870, 136.920, 38.260, 90.00, 90.00, 90.00
R / Rfree (%)	17 / 22.1

The binding sites of Chlorine atom in the Structure of Mbp-Mcl-1 in Complex with Compound 18A (pdb code 6qyo). 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 Structure of Mbp-Mcl-1 in Complex with Compound 18A, PDB code: 6qyo:

Chlorine binding site 1 out of 1 in the Structure of Mbp-Mcl-1 in Complex with Compound 18A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Mbp-Mcl-1 in Complex with Compound 18A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:61.0 occ:1.00 CL A:JLH401 0.0 61.0 1.0 C28 A:JLH401 1.7 65.4 1.0 C26 A:JLH401 2.6 65.3 1.0 C25 A:JLH401 2.6 60.1 1.0 O31 A:JLH401 2.9 72.0 1.0 C30 A:JLH401 3.0 55.9 1.0 O A:ALA227 3.3 54.1 1.0 C21 A:JLH401 3.5 61.0 1.0 CB A:MET231 3.5 60.3 1.0 C A:ALA227 3.7 50.3 1.0 CG A:MET231 3.9 68.9 1.0 C27 A:JLH401 3.9 61.4 1.0 CB A:ALA227 3.9 52.0 1.0 C24 A:JLH401 3.9 60.2 1.0 C39 A:JLH401 4.0 0.9 1.0 CD1 A:PHE228 4.1 41.3 1.0 C32 A:JLH401 4.2 84.5 1.0 N A:PHE228 4.2 46.4 1.0 CE A:MET231 4.2 68.0 1.0 C18 A:JLH401 4.3 58.5 1.0 CA A:PHE228 4.4 44.9 1.0 C29 A:JLH401 4.4 58.8 1.0 CA A:ALA227 4.4 51.6 1.0 CE1 A:PHE228 4.5 45.8 1.0 C19 A:JLH401 4.5 53.9 1.0 C38 A:JLH401 4.6 0.1 1.0 CA A:MET231 4.9 59.0 1.0 SD A:MET231 4.9 77.0 1.0

Z.Szlavik, L.Ondi, M.Csekei, A.Paczal, Z.B.Szabo, G.Radics, J.Murray, J.Davidson, I.Chen, B.Davis, R.E.Hubbard, C.Pedder, P.Dokurno, A.Surgenor, J.Smith, A.Robertson, G.Letoumelin-Braizat, N.Cauquil, M.Zarka, D.Demarles, F.Perron-Sierra, A.Claperon, F.Colland, O.Geneste, A.Kotschy. Structure-Guided Discovery of A Selective Mcl-1 Inhibitor with Cellular Activity. J.Med.Chem. V. 62 6913 2019.
ISSN: ISSN 0022-2623
PubMed: 31339316
DOI: 10.1021/ACS.JMEDCHEM.9B00134