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Structure paper

TitleAMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
Journal, issue, pagesCancer Discov, Vol. 8, Page 1582-1597, Year 2018
Publish dateMar 6, 2019 (structure data deposition date)
AuthorsCaenepeel, S. / Brown, S.P. / Belmontes, B. / Moody, G. / Keegan, K.S. / Chui, D. / Whittington, D.A. / Huang, X. / Poppe, L. / Cheng, A.C. ...Caenepeel, S. / Brown, S.P. / Belmontes, B. / Moody, G. / Keegan, K.S. / Chui, D. / Whittington, D.A. / Huang, X. / Poppe, L. / Cheng, A.C. / Cardozo, M. / Houze, J. / Li, Y. / Lucas, B. / Paras, N.A. / Wang, X. / Taygerly, J.P. / Vimolratana, M. / Zancanella, M. / Zhu, L. / Cajulis, E. / Osgood, T. / Sun, J. / Damon, L. / Egan, R.K. / Greninger, P. / McClanaghan, J.D. / Gong, J. / Moujalled, D. / Pomilio, G. / Beltran, P. / Benes, C.H. / Roberts, A.W. / Huang, D.C. / Wei, A. / Canon, J. / Coxon, A. / Hughes, P.E.
External linksCancer Discov / PubMed:30254093
MethodsX-ray diffraction / NMR (solution)
Resolution1.48 - 2.4 Å
Structure data

PDB-6o6f:
Co-crystal structure of Mcl1 with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-6o6g:
Co-crystal structure of Mcl1 with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-6oqb:
Co-crystal structure of Mcl1 with inhibitor 10
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-6oqc:
Crystal structure of Mcl1 with inhibitor 9
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-6oqd:
Crystal structure of Mcl1 with inhibitor 8
Method: X-RAY DIFFRACTION / Resolution: 1.48 Å

PDB-6oqn:
Crystal structure of Mcl1 with inhibitor 7
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-6ovc:
hMcl1 inhibitor complex
Method: SOLUTION NMR

Chemicals

ChemComp-LOD:
(3S)-5'-chloro-5-(cyclobutylmethyl)-2',3',4,5-tetrahydro-2H-spiro[1,5-benzoxazepine-3,1'-indene]-7-carboxylic acid

ChemComp-HOH:
WATER

ChemComp-LOJ:
(3S)-5-(cyclobutylmethyl)-3-(2,4-dichlorophenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylic acid

ChemComp-N0J:
(4S,7aR,9aR,10S,11E,15R)-6'-chloro-15-ethyl-10-hydroxy-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione

ChemComp-N0S:
(4S,7aR,9aR,10S,11E,15R)-6'-chloro-10-hydroxy-15-methyl-3',4',7a,8,9,9a,10,13,14,15-decahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione

ChemComp-N0M:
(4S,7aR,9aR,10S,15R)-6'-chloro-10-hydroxy-15-methyl-3',4',7a,8,9,9a,10,11,12,13,14,15-dodecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione

ChemComp-N0P:
(4S)-5'-chloro-2',3',7,8,9,10,11,12-octahydro-3H,5H,14H-spiro[1,19-etheno-16lambda~6~-[1,4]oxazepino[3,4-i][1,4,5,10]oxathiadiazacyclohexadecine-4,1'-indene]-16,16,18(15H,17H)-trione

ChemComp-N8J:
(2S)-N-(benzylsulfonyl)-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

Source
  • homo sapiens (human)
KeywordsAPOPTOSIS/INHIBITOR / apoptosis / inhibition / APOPTOSIS-INHIBITOR complex / inhibitor / protein-protein interaction / Mcl1 / protein-protein / Mcl1 small molecule complex

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