Chlorine in PDB 6qyp: Structure of Mcl-1 in Complex with Compound 13

The structure of Structure of Mcl-1 in Complex with Compound 13, PDB code: 6qyp 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 / 2.20
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	40.165, 40.165, 327.800, 90.00, 90.00, 120.00
R / Rfree (%)	19.8 / 25.3

The binding sites of Chlorine atom in the Structure of Mcl-1 in Complex with Compound 13 (pdb code 6qyp). 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 Mcl-1 in Complex with Compound 13, PDB code: 6qyp:

Chlorine binding site 1 out of 1 in the Structure of Mcl-1 in Complex with Compound 13


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Mcl-1 in Complex with Compound 13 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:57.7 occ:1.00 CL A:JL5401 0.0 57.7 1.0 C27 A:JL5401 1.7 63.2 1.0 C25 A:JL5401 2.6 60.5 1.0 C24 A:JL5401 2.7 50.2 1.0 O30 A:JL5401 2.8 63.3 1.0 C29 A:JL5401 3.1 48.6 1.0 O A:ALA227 3.1 50.5 1.0 C A:ALA227 3.5 43.4 1.0 CB A:MET231 3.8 59.6 1.0 C21 A:JL5401 3.9 50.2 1.0 CB A:ALA227 3.9 55.6 1.0 C26 A:JL5401 3.9 64.9 1.0 C23 A:JL5401 4.0 50.7 1.0 CE A:MET231 4.0 55.8 1.0 C18 A:JL5401 4.1 48.2 1.0 N A:PHE228 4.1 43.5 1.0 CA A:ALA227 4.2 50.3 1.0 CD1 A:PHE228 4.3 57.4 1.0 CA A:PHE228 4.4 50.3 1.0 C28 A:JL5401 4.5 59.7 1.0 CG A:MET231 4.6 62.5 1.0 CE1 A:PHE228 4.9 55.5 1.0 N A:MET231 4.9 57.6 1.0 CA A:MET231 5.0 51.4 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