Chlorine in PDB 5mes: MCL1 Fab Complex in Complex with Compound 29

The structure of MCL1 Fab Complex in Complex with Compound 29, PDB code: 5mes was solved by D.Hargreaves, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	81.02 / 2.24
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	168.470, 40.330, 102.840, 90.00, 126.11, 90.00
R / Rfree (%)	18 / 23

The binding sites of Chlorine atom in the MCL1 Fab Complex in Complex with Compound 29 (pdb code 5mes). 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 29, PDB code: 5mes:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the MCL1 Fab Complex in Complex with Compound 29


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 29 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:79.8 occ:1.00 CL1 A:7LT401 0.0 79.8 1.0 C41 A:7LT401 1.7 75.4 1.0 C40 A:7LT401 2.7 72.9 1.0 C42 A:7LT401 2.7 73.6 1.0 CG2 A:THR266 3.7 55.5 1.0 CB A:THR266 4.0 58.6 1.0 CD A:ARG263 4.0 61.2 1.0 C39 A:7LT401 4.0 70.8 1.0 C43 A:7LT401 4.0 72.3 1.0 OG1 A:THR266 4.0 52.9 1.0 C12 A:7LT401 4.2 73.0 1.0 NE A:ARG263 4.3 58.8 1.0 C11 A:7LT401 4.4 70.1 1.0 C25 A:7LT401 4.4 63.6 1.0 C38 A:7LT401 4.5 70.4 1.0 C13 A:7LT401 4.6 73.7 1.0 C24 A:7LT401 4.9 62.4 1.0 CA A:ARG263 4.9 46.5 1.0 C10 A:7LT401 5.0 67.5 1.0

Chlorine binding site 2 out of 2 in the MCL1 Fab Complex in Complex with Compound 29


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 29 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:60.2 occ:1.00 CL A:7LT401 0.0 60.2 1.0 C26 A:7LT401 1.7 63.2 1.0 C25 A:7LT401 2.7 63.6 1.0 C27 A:7LT401 2.7 63.8 1.0 C29 A:7LT401 3.1 63.7 1.0 CB A:PHE270 3.6 55.7 1.0 C30 A:7LT401 3.7 63.2 1.0 O A:THR266 3.7 61.6 1.0 CG2 A:THR266 3.9 55.5 1.0 C A:THR266 3.9 60.6 1.0 C24 A:7LT401 4.0 62.4 1.0 CG2 A:VAL253 4.0 68.6 1.0 C28 A:7LT401 4.0 63.6 1.0 CA A:LEU267 4.1 53.8 1.0 N A:LEU267 4.1 55.3 1.0 C36 A:7LT401 4.2 63.5 1.0 CG A:PHE270 4.2 56.7 1.0 C31 A:7LT401 4.3 63.0 1.0 CD2 A:PHE270 4.5 58.3 1.0 C23 A:7LT401 4.5 62.5 1.0 C13 A:7LT401 4.6 73.7 1.0 CB A:THR266 4.6 58.6 1.0 CE A:MET231 4.7 77.1 1.0 CA A:THR266 4.8 56.3 1.0 O A:LEU267 4.9 57.8 1.0 C A:LEU267 4.9 57.9 1.0

J.W.Johannes, S.Bates, C.Beigie, M.A.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.D.Keefe, M.L.Lamb, H.Lan, Y.Li, H.Ma, S.Mlynarski, M.J.Packer, P.B.Rawlins, D.W.Robbins, H.Shen, E.A.Sigel, H.H.Soutter, N.Su, D.M.Troast, H.Wang, K.F.Wickson, C.Wu, Y.Zhang, Q.Zhao, X.Zheng, A.W.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