4HW3

Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design

Summary for 4HW3

Related4HW2 4HW4
DescriptorInduced myeloid leukemia cell differentiation protein Mcl-1, 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-benzothiophene-2-carboxylic acid (3 entities in total)
Functional Keywordsregulation of apoptosis, maintenance of viability, apoptosis, apoptosis-inhibitor complex, apoptosis/inhibitor
Biological sourceHomo sapiens (human)
Cellular locationMembrane; Single-pass membrane protein (Potential) Q07820
Total number of polymer chains12
Total molecular weight214425.44
Authors
Zhao, B. (deposition date: 2012-11-07, release date: 2013-01-09, Last modification date: 2013-03-06)
Primary citation
Friberg, A.,Vigil, D.,Zhao, B.,Daniels, R.N.,Burke, J.P.,Garcia-Barrantes, P.M.,Camper, D.,Chauder, B.A.,Lee, T.,Olejniczak, E.T.,Fesik, S.W.
Discovery of potent myeloid cell leukemia 1 (Mcl-1) inhibitors using fragment-based methods and structure-based design.
J.Med.Chem., 56:15-30, 2013
PubMed: 23244564 (PDB entries with the same primary citation)
DOI: 10.1021/jm301448p
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (2.4 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.267131.0%11.4%2.9%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

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More Biological unit images

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(*)In the case of coarse surface representation, the asymmetric unit is shown as red ribbon representation.
Coordinate files for Biological unit (4hw3.pdb1.gz [29.24 KB])
Coordinate files for Biological unit (4hw3.pdb4.gz [29.62 KB])
Coordinate files for Biological unit (4hw3.pdb8.gz [28.61 KB])
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Coordinate files for Biological unit (4hw3.pdb7.gz [28.96 KB])
Coordinate files for Biological unit (4hw3.pdb12.gz [28.23 KB])
Coordinate files for Biological unit (4hw3.pdb2.gz [30.01 KB])
Coordinate files for Biological unit (4hw3.pdb3.gz [29.34 KB])
Coordinate files for Biological unit (4hw3.pdb6.gz [29.58 KB])
Coordinate files for Biological unit (4hw3.pdb5.gz [29.22 KB])
Coordinate files for Biological unit (4hw3.pdb10.gz [28.79 KB])
Coordinate files for Biological unit (4hw3.pdb11.gz [29.2 KB])