Chlorine in PDB 6udi: X-Ray Co-Crystal Structure of Compound 20 with Mcl-1

The structure of X-Ray Co-Crystal Structure of Compound 20 with Mcl-1, PDB code: 6udi was solved by X.Huang, D.Whittington, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.84 / 1.94
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	43.803, 89.673, 84.725, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 24.4

The binding sites of Chlorine atom in the X-Ray Co-Crystal Structure of Compound 20 with Mcl-1 (pdb code 6udi). 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 X-Ray Co-Crystal Structure of Compound 20 with Mcl-1, PDB code: 6udi:

Chlorine binding site 1 out of 1 in the X-Ray Co-Crystal Structure of Compound 20 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 20 with Mcl-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:35.5 occ:1.00 CL1 A:Q4S401 0.0 35.5 1.0 C17 A:Q4S401 1.7 22.2 1.0 C16 A:Q4S401 2.7 20.1 1.0 C18 A:Q4S401 2.7 20.0 1.0 CD1 A:LEU290 3.1 26.8 1.0 CA A:GLY271 3.8 20.3 1.0 CD1 A:ILE294 3.8 21.2 1.0 CG1 A:ILE294 3.9 20.3 1.0 C15 A:Q4S401 4.0 19.1 1.0 C13 A:Q4S401 4.0 18.2 1.0 SD A:MET250 4.1 29.6 1.0 CG A:LEU290 4.2 26.5 1.0 CD1 A:LEU246 4.3 26.4 1.0 N A:GLY271 4.4 21.0 1.0 CG2 A:VAL274 4.4 24.0 1.0 CE A:MET250 4.5 26.9 1.0 C14 A:Q4S401 4.5 18.4 1.0 CB A:VAL274 4.6 24.2 1.0 CD2 A:LEU290 4.7 26.7 1.0 CG A:MET250 4.7 23.3 1.0 O A:PHE270 4.8 21.3 1.0 CD2 A:PHE270 4.8 18.2 1.0 C A:PHE270 4.8 20.2 1.0 CB A:LEU246 4.9 27.9 1.0 CG1 A:VAL274 4.9 27.1 1.0 C A:GLY271 5.0 19.3 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. 2019.
ISSN: ISSN 0022-2623
PubMed: 31736296
DOI: 10.1021/ACS.JMEDCHEM.9B01310