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Structure paper

TitleDiscovery of an Oral, Beyond-Rule-of-Five Mcl-1 Protein-Protein Interaction Modulator with the Potential of Treating Hematological Malignancies.
Journal, issue, pagesJ. Med. Chem., Vol. 66, Page 6122-6148, Year 2023
Publish dateFeb 8, 2023 (structure data deposition date)
AuthorsRomanov-Michailidis, F. / Hsiao, C.C. / Urner, L.M. / Jerhaoui, S. / Surkyn, M. / Miller, B. / Vos, A. / Dominguez Blanco, M. / Bueters, R. / Vinken, P. ...Romanov-Michailidis, F. / Hsiao, C.C. / Urner, L.M. / Jerhaoui, S. / Surkyn, M. / Miller, B. / Vos, A. / Dominguez Blanco, M. / Bueters, R. / Vinken, P. / Bekkers, M. / Walker, D. / Pietrak, B. / Eyckmans, W. / Dores-Sousa, J.L. / Joo Koo, S. / Lento, W. / Bauser, M. / Philippar, U. / Rombouts, F.J.R.
External linksJ. Med. Chem. / PubMed:37114951
MethodsX-ray diffraction
Resolution1.4 - 1.94 Å
Structure data

PDB-8g3s:
MBP-Mcl1 in complex with ligand 11
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-8g3t:
MBP-Mcl1 in complex with ligand 12
Method: X-RAY DIFFRACTION / Resolution: 1.83 Å

PDB-8g3u:
MBP-Mcl1 in complex with ligand 21
Method: X-RAY DIFFRACTION / Resolution: 1.94 Å

PDB-8g3w:
MBP-Mcl1 in complex with ligand 28
Method: X-RAY DIFFRACTION / Resolution: 1.78 Å

PDB-8g3x:
MBP-Mcl1 in complex with ligand 32
Method: X-RAY DIFFRACTION / Resolution: 1.46 Å

PDB-8g3y:
MBP-Mcl1 in complex with ligand 34
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

Chemicals

ChemComp-FMT:
FORMIC ACID

ChemComp-YLT:
(1'S,3aS,5R,16R,17S,19E,21S,21aR)-6'-chloro-21-methoxy-16,17-dimethyl-2,3,3',3a,4',16,17,18,21,21a-decahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-etheno-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalene]-13,15,15(4H,14H)-trione

ChemComp-HOH:
WATER

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-YLK:
(1'S,3aS,5R,16R,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-methoxy-16,17-dimethyl-2,3,3',3a,4',16,17,18,21,21a-decahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-etheno-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalene]-13,15,15(4H,14H)-trione

ChemComp-YKT:
(1'S,3aS,5R,16R,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-{[(5S,9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]methyl}-21-methoxy-16,17-dimethyl-2,3,3',3a,4',16,17,18,21,21a-decahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalene]-13,15,15(4H,14H)-trione

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-YKX:
N-[(1'S,3aS,5R,15S,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-methoxy-17-methyl-13,15-dioxo-2,3,3',3a,4,4',13,16,17,18,21,21a-dodecahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalen]-15-yl]-3-methoxy-1-methyl-1H-pyrazole-4-carboxamide

ChemComp-YLF:
N-[(1'S,3aS,5R,15S,17S,19Z,21R,21aR)-6'-chloro-20-fluoro-21-{[(5S,9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]methyl}-21-methoxy-17-methyl-13,15-dioxo-2,3,3',3a,4,4',13,16,17,18,21,21a-dodecahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalen]-15-yl]-3-methoxy-1-methyl-1H-pyrazole-4-carboxamide

ChemComp-CL:
Unknown entry

ChemComp-YKL:
N-[(1'S,3aS,5R,15S,17S,19Z,21S,21aR)-6'-chloro-20-fluoro-21-{[(5S,9aS)-hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]methyl}-21-methoxy-17-methyl-13,15-dioxo-2,3,3',3a,4,4',13,16,17,18,21,21a-dodecahydro-2'H,6H,8H-15lambda~6~-spiro[10,12-(ethanediylidene)-15lambda~6~-furo[3,2-i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-7,1'-naphthalen]-15-yl]-3-methoxy-1-methyl-1H-pyrazole-4-carboxamide

Source
  • serratia sp. fs14 (bacteria)
  • homo sapiens (human)
  • serratia sp. (strain fs14) (bacteria)
KeywordsAPOPTOSIS / Myeloid cell leukemia 1 / Mcl-1 / B-cell lymphoma 2 / Bcl-2 / BH3 mimetic / Protein-protein interaction / Modulator / Cancer / Leukemia / Myeloma / Lymphoma / Physicochemical properties / ADME properties / Cardiotoxicity / Therapeutic window

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