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Structure paper

TitleFragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
Journal, issue, pagesJ. Med. Chem., Vol. 58, Page 6574-6588, Year 2015
Publish dateJun 12, 2015 (structure data deposition date)
AuthorsChessari, G. / Buck, I.M. / Day, J.E. / Day, P.J. / Iqbal, A. / Johnson, C.N. / Lewis, E.J. / Martins, V. / Miller, D. / Reader, M. ...Chessari, G. / Buck, I.M. / Day, J.E. / Day, P.J. / Iqbal, A. / Johnson, C.N. / Lewis, E.J. / Martins, V. / Miller, D. / Reader, M. / Rees, D.C. / Rich, S.J. / Tamanini, E. / Vitorino, M. / Ward, G.A. / Williams, P.A. / Williams, G. / Wilsher, N.E. / Woolford, A.J.
External linksJ. Med. Chem. / PubMed:26218264
MethodsX-ray diffraction
Resolution2.02 - 2.68 Å
Structure data

PDB-5c0k:
Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 3
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-5c0l:
Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 2
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-5c3h:
Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 1
Method: X-RAY DIFFRACTION / Resolution: 2.65 Å

PDB-5c3k:
Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 4
Method: X-RAY DIFFRACTION / Resolution: 2.02 Å

PDB-5c7a:
Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 7
Method: X-RAY DIFFRACTION / Resolution: 2.36 Å

PDB-5c7b:
Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 5
Method: X-RAY DIFFRACTION / Resolution: 2.68 Å

PDB-5c7c:
Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 18
Method: X-RAY DIFFRACTION / Resolution: 2.32 Å

PDB-5c7d:
Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 17
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

PDB-5c83:
Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 21
Method: X-RAY DIFFRACTION / Resolution: 2.33 Å

PDB-5c84:
Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 20
Method: X-RAY DIFFRACTION / Resolution: 2.36 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-4WK:
(2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium

ChemComp-HOH:
WATER

ChemComp-4WJ:
4-(4-bromo-1H-pyrazol-1-yl)piperidinium

ChemComp-4XE:
4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-ium

ChemComp-4XF:
(2S)-1-[(6-aminopyridin-2-yl)amino]-1-oxopropan-2-aminium

ChemComp-4YE:
(2R)-4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium

ChemComp-4YD:
(2R)-2-methyl-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-ium

ChemComp-4YC:
(2R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium

ChemComp-4YF:
(2R)-4-[2-(6-chloro-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium

ChemComp-4YN:
(2R,5R)-4-[2-(6-benzyl-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium

ChemComp-4YL:
(2R,5R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium

Source
  • homo sapiens (human)
KeywordsAPOPTOSIS / ligase

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