Chlorine in PDB 6udy: X-Ray Co-Crystal Structure of Compound 5 with Mcl-1

The structure of X-Ray Co-Crystal Structure of Compound 5 with Mcl-1, PDB code: 6udy was solved by X.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	500.00 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	43.271, 84.954, 90.328, 90.00, 90.00, 90.00
R / Rfree (%)	25 / 28.5

The binding sites of Chlorine atom in the X-Ray Co-Crystal Structure of Compound 5 with Mcl-1 (pdb code 6udy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the X-Ray Co-Crystal Structure of Compound 5 with Mcl-1, PDB code: 6udy:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the X-Ray Co-Crystal Structure of Compound 5 with Mcl-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Co-Crystal Structure of Compound 5 with Mcl-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:18.4 occ:1.00 CL1 A:Q54401 0.0 18.4 1.0 C2 A:Q54401 1.7 16.6 1.0 C3 A:Q54401 2.7 16.4 1.0 C1 A:Q54401 2.7 16.2 1.0 CD1 A:LEU290 3.7 24.5 1.0 CA A:GLY271 3.8 15.6 1.0 CD1 A:ILE294 3.9 15.3 1.0 SD A:MET250 4.0 18.9 1.0 C4 A:Q54401 4.0 15.8 1.0 C6 A:Q54401 4.0 15.8 1.0 CG1 A:ILE294 4.0 15.6 1.0 CG A:LEU290 4.2 24.6 1.0 CG2 A:VAL274 4.2 16.8 1.0 CD1 A:LEU246 4.3 19.4 1.0 CD2 A:LEU290 4.3 26.7 1.0 N A:GLY271 4.4 15.5 1.0 CE A:MET250 4.4 19.1 1.0 CB A:VAL274 4.5 16.6 1.0 C5 A:Q54401 4.6 15.1 1.0 CG A:MET250 4.7 16.6 1.0 CD2 A:PHE270 4.7 14.3 1.0 CB A:LEU246 4.9 19.0 1.0 O A:PHE270 4.9 16.2 1.0 C A:GLY271 4.9 16.2 1.0 CG1 A:VAL274 4.9 18.4 1.0 C A:PHE270 4.9 16.3 1.0 O A:GLY271 5.0 15.8 1.0

Chlorine binding site 2 out of 2 in the X-Ray Co-Crystal Structure of Compound 5 with Mcl-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Co-Crystal Structure of Compound 5 with Mcl-1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:19.0 occ:1.00 CL1 B:Q54401 0.0 19.0 1.0 C2 B:Q54401 1.8 16.4 1.0 C1 B:Q54401 2.7 16.2 1.0 C3 B:Q54401 2.8 16.6 1.0 CD1 B:LEU290 3.5 24.1 1.0 CD1 B:ILE294 3.8 15.8 1.0 CA B:GLY271 3.8 17.2 1.0 SD B:MET250 3.9 18.3 1.0 CG1 B:ILE294 4.0 15.7 1.0 C6 B:Q54401 4.0 16.8 1.0 CD2 B:LEU290 4.0 25.0 1.0 CG B:LEU290 4.1 22.0 1.0 C4 B:Q54401 4.1 15.8 1.0 CD1 B:LEU246 4.2 20.2 1.0 CG2 B:VAL274 4.3 18.9 1.0 CE B:MET250 4.4 19.0 1.0 CB B:VAL274 4.5 20.3 1.0 N B:GLY271 4.6 17.1 1.0 C5 B:Q54401 4.6 15.1 1.0 CG B:MET250 4.6 17.2 1.0 CG1 B:VAL274 4.8 18.9 1.0 O B:GLY271 4.8 17.1 1.0 CD2 B:PHE270 4.8 15.1 1.0 C B:GLY271 4.9 17.8 1.0 O B:PHE270 4.9 16.9 1.0 CB B:LEU246 4.9 20.5 1.0

G.Rescourio, A.Z.Gonzalez, S.Jabri, B.Belmontes, G.Moody, D.Whittington, X.Huang, S.Caenepeel, M.Cardozo, A.C.Cheng, D.Chow, H.Dou, A.Jones, R.C.Kelly, Y.Li, M.Lizarzaburu, M.C.Lo, R.Mallari, C.Meleza, Y.Rew, S.Simonovich, D.Sun, S.Turcotte, X.Yan, S.G.Wong, E.Yanez, M.Zancanella, J.Houze, J.C.Medina, P.E.Hughes, S.P.Brown. Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring An Alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere. J.Med.Chem. V. 62 10258 2019.
ISSN: ISSN 0022-2623
PubMed: 31736296
DOI: 10.1021/ACS.JMEDCHEM.9B01310