Chlorine in PDB 6oqb: Co-Crystal Structure of MCL1 with Inhibitor 10

The structure of Co-Crystal Structure of MCL1 with Inhibitor 10, PDB code: 6oqb was solved by X.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.99 / 1.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	43.653, 89.980, 84.839, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 21.2

The binding sites of Chlorine atom in the Co-Crystal Structure of MCL1 with Inhibitor 10 (pdb code 6oqb). 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 Co-Crystal Structure of MCL1 with Inhibitor 10, PDB code: 6oqb:

Chlorine binding site 1 out of 1 in the Co-Crystal Structure of MCL1 with Inhibitor 10


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 10 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:12.0 occ:1.00 CL24 A:N0J401 0.0 12.0 1.0 C23 A:N0J401 1.8 8.3 1.0 HD11 A:LEU290 2.5 23.4 1.0 C25 A:N0J401 2.7 6.9 1.0 C22 A:N0J401 2.7 7.5 1.0 H251 A:N0J401 2.8 8.3 1.0 H221 A:N0J401 2.8 9.0 1.0 HA2 A:GLY271 2.9 7.0 1.0 HD11 A:ILE294 3.0 8.9 1.0 CD1 A:LEU290 3.4 19.5 1.0 HD13 A:LEU246 3.5 13.8 1.0 HG12 A:ILE294 3.5 6.6 1.0 HD21 A:LEU290 3.6 23.1 1.0 HG21 A:VAL274 3.7 13.6 1.0 HD12 A:LEU290 3.8 23.4 1.0 CA A:GLY271 3.8 5.8 1.0 CD1 A:ILE294 3.8 7.4 1.0 HG13 A:ILE294 3.8 6.6 1.0 HA3 A:GLY271 3.9 7.0 1.0 HB A:VAL274 3.9 9.6 1.0 CG1 A:ILE294 3.9 5.5 1.0 HD13 A:LEU290 4.0 23.4 1.0 HD2 A:PHE270 4.0 10.9 1.0 C26 A:N0J401 4.0 4.8 1.0 C21 A:N0J401 4.0 6.0 1.0 HG A:LEU290 4.0 17.2 1.0 SD A:MET250 4.1 13.1 1.0 HE2 A:MET250 4.1 14.7 1.0 CG A:LEU290 4.1 14.3 1.0 HB3 A:LEU246 4.2 11.5 1.0 HD13 A:ILE294 4.3 8.9 1.0 HG11 A:VAL274 4.3 14.0 1.0 N A:GLY271 4.3 5.3 1.0 CD2 A:LEU290 4.3 19.3 1.0 CG2 A:VAL274 4.4 11.3 1.0 CD1 A:LEU246 4.4 11.5 1.0 HG23 A:VAL274 4.5 13.6 1.0 HD12 A:LEU246 4.5 13.8 1.0 HD12 A:ILE294 4.5 8.9 1.0 CE A:MET250 4.5 12.2 1.0 C27 A:N0J401 4.5 5.2 1.0 CB A:VAL274 4.5 8.0 1.0 HG2 A:MET250 4.6 7.5 1.0 H A:GLY271 4.6 6.4 1.0 HE1 A:MET250 4.6 14.7 1.0 HG3 A:MET250 4.7 7.5 1.0 CD2 A:PHE270 4.7 9.1 1.0 CG A:MET250 4.7 6.2 1.0 HD22 A:LEU290 4.8 23.1 1.0 H261 A:N0J401 4.8 5.8 1.0 O A:PHE270 4.8 6.8 1.0 C A:PHE270 4.8 6.2 1.0 HE2 A:PHE270 4.9 8.3 1.0 CG1 A:VAL274 4.9 11.6 1.0 HB2 A:LEU246 4.9 11.5 1.0 C A:GLY271 4.9 6.0 1.0 CB A:LEU246 5.0 9.6 1.0 HD11 A:LEU246 5.0 13.8 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