Chlorine in PDB 6o6f: Co-Crystal Structure of MCL1 with Inhibitor

The structure of Co-Crystal Structure of MCL1 with Inhibitor, PDB code: 6o6f was solved by X.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.09 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	43.315, 84.935, 90.736, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Chlorine atom in the Co-Crystal Structure of MCL1 with Inhibitor (pdb code 6o6f). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Co-Crystal Structure of MCL1 with Inhibitor, PDB code: 6o6f:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Co-Crystal Structure of MCL1 with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Co-Crystal Structure of MCL1 with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:18.1 occ:1.00 CL1 A:LOD401 0.0 18.1 1.0 C2 A:LOD401 1.7 13.4 1.0 C3 A:LOD401 2.7 12.4 1.0 C1 A:LOD401 2.7 13.0 1.0 CD1 A:LEU290 3.6 19.4 1.0 C4 A:LOD401 4.0 12.7 1.0 C6 A:LOD401 4.0 12.8 1.0 CD1 A:LEU246 4.0 17.9 1.0 CA A:GLY271 4.0 11.3 1.0 CG2 A:VAL274 4.0 12.6 1.0 SD A:MET250 4.2 19.0 1.0 CG A:LEU290 4.3 17.9 1.0 CD1 A:ILE294 4.3 12.4 1.0 CD2 A:LEU290 4.3 20.1 1.0 CG1 A:ILE294 4.4 12.1 1.0 CB A:VAL274 4.4 12.7 1.0 CE A:MET250 4.5 16.9 1.0 C5 A:LOD401 4.5 12.9 1.0 CB A:LEU246 4.5 16.2 1.0 CD2 A:PHE270 4.6 10.4 1.0 CG A:MET250 4.7 14.0 1.0 N A:GLY271 4.7 11.2 1.0 CG A:LEU246 4.7 16.8 1.0 CG1 A:VAL274 4.8 12.7 1.0 O A:PHE270 4.9 11.0 1.0 CE2 A:PHE270 5.0 11.3 1.0 CD2 A:LEU246 5.0 18.8 1.0

Chlorine binding site 2 out of 2 in the Co-Crystal Structure of MCL1 with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Co-Crystal Structure of MCL1 with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:17.3 occ:1.00 CL1 B:LOD401 0.0 17.3 1.0 C2 B:LOD401 1.7 12.5 1.0 C1 B:LOD401 2.7 12.2 1.0 C3 B:LOD401 2.7 11.5 1.0 CD1 B:LEU290 3.5 18.8 1.0 CA B:GLY271 3.9 12.6 1.0 C6 B:LOD401 4.0 10.9 1.0 C4 B:LOD401 4.0 11.2 1.0 CG2 B:VAL274 4.0 13.9 1.0 CD2 B:LEU290 4.0 19.4 1.0 CD1 B:LEU246 4.1 13.7 1.0 SD B:MET250 4.1 18.0 1.0 CG B:LEU290 4.2 17.3 1.0 CD1 B:ILE294 4.2 13.9 1.0 CB B:VAL274 4.3 15.4 1.0 CG1 B:ILE294 4.4 12.9 1.0 C5 B:LOD401 4.5 10.4 1.0 CE B:MET250 4.6 16.8 1.0 CG1 B:VAL274 4.6 15.2 1.0 N B:GLY271 4.6 12.5 1.0 CD2 B:PHE270 4.7 10.3 1.0 CB B:LEU246 4.7 15.0 1.0 CG B:MET250 4.7 14.4 1.0 O B:PHE270 4.8 13.0 1.0 CG B:LEU246 4.8 14.9 1.0 O B:GLY271 4.9 13.4 1.0 CE2 B:PHE270 5.0 12.1 1.0 C B:GLY271 5.0 13.3 1.0

S.Caenepeel, S.P.Brown, B.Belmontes, G.Moody, K.S.Keegan, D.Chui, D.A.Whittington, X.Huang, L.Poppe, A.C.Cheng, M.Cardozo, J.Houze, Y.Li, B.Lucas, N.A.Paras, X.Wang, J.P.Taygerly, M.Vimolratana, M.Zancanella, L.Zhu, E.Cajulis, T.Osgood, J.Sun, L.Damon, R.K.Egan, P.Greninger, J.D.Mcclanaghan, J.Gong, D.Moujalled, G.Pomilio, P.Beltran, C.H.Benes, A.W.Roberts, D.C.Huang, A.Wei, J.Canon, A.Coxon, P.E.Hughes. Amg 176, A Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies. Cancer Discov V. 8 1582 2018.
ISSN: ESSN 2159-8290
PubMed: 30254093
DOI: 10.1158/2159-8290.CD-18-0387