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TitleDiscovery and Characterization of 2,5-Substituted Benzoic Acid Dual Inhibitors of the Anti-apoptotic Mcl-1 and Bfl-1 Proteins.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 2489-2510, Year 2020
Publish dateAug 29, 2019 (structure data deposition date)
AuthorsKump, K.J. / Miao, L. / Mady, A.S.A. / Ansari, N.H. / Shrestha, U.K. / Yang, Y. / Pal, M. / Liao, C. / Perdih, A. / Abulwerdi, F.A. ...Kump, K.J. / Miao, L. / Mady, A.S.A. / Ansari, N.H. / Shrestha, U.K. / Yang, Y. / Pal, M. / Liao, C. / Perdih, A. / Abulwerdi, F.A. / Chinnaswamy, K. / Meagher, J.L. / Carlson, J.M. / Khanna, M. / Stuckey, J.A. / Nikolovska-Coleska, Z.
External linksJ. Med. Chem. / PubMed:31971799
MethodsX-ray diffraction
Resolution1.84 - 2.9 Å
Structure data

PDB-6u63:
Mcl-1 bound to compound 17
Method: X-RAY DIFFRACTION / Resolution: 2.75 Å

PDB-6u64:
Mcl-1 bound to compound 17
Method: X-RAY DIFFRACTION / Resolution: 2.55 Å

PDB-6u65:
Mcl-1 bound to compound 19
Method: X-RAY DIFFRACTION / Resolution: 2.09 Å

PDB-6u67:
Mcl-1 bound to compound 24
Method: X-RAY DIFFRACTION / Resolution: 1.84 Å

PDB-6u6f:
The crystal structure of anti-apoptotic Mcl-1 protein in complex with 2, 5-substituted benzoic acid inhibitor 21
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

Chemicals

ChemComp-Q0D:
2-{[(naphthalen-2-yl)sulfonyl]amino}-5-[(2-phenylethyl)sulfanyl]benzoic acid

ChemComp-HOH:
WATER

ChemComp-Q0G:
5-[(2-phenylethyl)sulfanyl]-2-{[(4-phenylpiperazin-1-yl)sulfonyl]amino}benzoic acid

ChemComp-Q0A:
2-[({4-[(4-fluorophenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-ACT:
ACETATE ION

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-Q01:
2-({[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonyl}amino)-5-{[3-oxo-3-(phenylamino)propyl]sulfanyl}benzoic acid

ChemComp-BNL:
BIPHENYL

ChemComp-PZY:
2-[({4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}sulfonyl)amino]-5-[(2-phenylethyl)sulfanyl]benzoic acid

Source
  • homo sapiens (human)
KeywordsAPOPTOSIS/INHIBITOR / anti-apoptotic / inhibitor / PROTEIN BINDING / APOPTOSIS-INHIBITOR complex / Apoptosis / Mcl1 / Bfl1/A1 / protein-protein interaction / BH3 mimetics / cancer

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