Chlorine in PDB 5mev: MCL1 Fab Complex in Complex with Compound 21

The structure of MCL1 Fab Complex in Complex with Compound 21, PDB code: 5mev was solved by D.Hargreaves, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.45 / 2.94
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	166.514, 39.705, 103.515, 90.00, 125.74, 90.00
R / Rfree (%)	22.5 / 30.2

The binding sites of Chlorine atom in the MCL1 Fab Complex in Complex with Compound 21 (pdb code 5mev). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the MCL1 Fab Complex in Complex with Compound 21, PDB code: 5mev:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the MCL1 Fab Complex in Complex with Compound 21


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of MCL1 Fab Complex in Complex with Compound 21 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:80.0 occ:1.00 CL A:7LW401 0.0 80.0 1.0 C27 A:7LW401 1.7 71.9 1.0 C28 A:7LW401 2.7 68.2 1.0 C26 A:7LW401 2.7 72.1 1.0 CL1 A:7LW401 3.2 73.5 1.0 CD2 A:PHE270 3.2 65.4 1.0 CE2 A:PHE270 3.5 64.9 1.0 CE A:MET231 3.9 75.9 1.0 C23 A:7LW401 4.0 64.9 1.0 CG A:MET250 4.0 0.9 1.0 C25 A:7LW401 4.0 70.5 1.0 SD A:MET231 4.0 77.4 1.0 CG A:PHE270 4.1 65.3 1.0 CA A:MET250 4.2 92.8 1.0 CG2 A:VAL253 4.4 64.1 1.0 C24 A:7LW401 4.5 68.0 1.0 CZ A:PHE270 4.6 65.8 1.0 CB A:PHE270 4.6 63.7 1.0 CB A:MET250 4.6 0.1 1.0 O A:VAL249 4.7 95.4 1.0 N A:MET250 4.7 92.1 1.0 C A:VAL249 4.9 94.8 1.0

Chlorine binding site 2 out of 2 in the MCL1 Fab Complex in Complex with Compound 21


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of MCL1 Fab Complex in Complex with Compound 21 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:73.5 occ:1.00 CL1 A:7LW401 0.0 73.5 1.0 C26 A:7LW401 1.7 72.1 1.0 C25 A:7LW401 2.7 70.5 1.0 C27 A:7LW401 2.7 71.9 1.0 CL A:7LW401 3.2 80.0 1.0 O A:THR266 3.3 57.0 1.0 CB A:PHE270 3.6 63.7 1.0 CG2 A:THR266 3.6 50.1 1.0 C A:THR266 3.9 54.3 1.0 CG2 A:VAL253 4.0 64.1 1.0 C24 A:7LW401 4.0 68.0 1.0 C28 A:7LW401 4.0 68.2 1.0 CE A:MET231 4.0 75.9 1.0 CG A:PHE270 4.0 65.3 1.0 CE1 A:PHE228 4.1 57.1 1.0 CD2 A:PHE270 4.2 65.4 1.0 CA A:LEU267 4.2 54.5 1.0 N A:LEU267 4.2 54.5 1.0 C13 A:7LW401 4.4 55.8 1.0 C23 A:7LW401 4.5 64.9 1.0 CB A:THR266 4.6 51.3 1.0 CA A:THR266 4.8 53.1 1.0 CD1 A:PHE228 4.9 57.1 1.0 CA A:PHE270 4.9 64.1 1.0 CZ A:PHE228 5.0 55.0 1.0 C14 A:7LW401 5.0 55.3 1.0 O4 A:7LW401 5.0 58.3 1.0

J.W.Johannes, S.Bates, C.Beigie, M.Belmonte, J.Breen, S.Cao, P.A.Centrella, M.A.Clark, J.W.Cuozzo, C.E.Dumelin, A.D.Ferguson, S.Habeshian, D.Hargreaves, C.Joubran, S.Kazmirski, A.Keefe, M.L.Lamb, H.Lan, Y.Li, H.Ma, S.Mlynarski, M.J.Packer, P.Rawlins, D.W.Robbins, H.Shen, E.A.Sigel, H.H.Soutter, N.Su, D.M.Trost, H.Wang, K.F.Wickson, C.Wu, Y.Zhang, Q.Zhao, X.Zheng, A.Hird. Structure Based Design of Non-Natural Peptidic Macrocyclic Mcl-1 Inhibitors Acs Med.Chem.Lett. V. 8 239 2017.
ISSN: ISSN 1948-5875
PubMed: 28197319
DOI: 10.1021/ACSMEDCHEMLETT.6B00464