6O9T
 
 | | KirBac3.1 mutant at a resolution of 4.1 Angstroms | | Descriptor: | 2,3,5,6-tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione, Inward rectifier potassium channel Kirbac3.1, POTASSIUM ION | | Authors: | Gulbis, J.M, Black, K.A, Miller, D.M. | | Deposit date: | 2019-03-15 | | Release date: | 2020-05-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (4.01 Å) | | Cite: | A constricted opening in Kir channels does not impede potassium conduction.
Nat Commun, 11, 2020
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6O9V
 | | KirBac3.1 mutant at a resolution of 3.1 Angstroms | | Descriptor: | 1,1-Methanediyl Bismethanethiosulfonate, DECYLAMINE-N,N-DIMETHYL-N-OXIDE, Inward rectifier potassium channel Kirbac3.1, ... | | Authors: | Gulbis, J.M, Black, K.A, Miller, D.M. | | Deposit date: | 2019-03-15 | | Release date: | 2020-05-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.094 Å) | | Cite: | A constricted opening in Kir channels does not impede potassium conduction.
Nat Commun, 11, 2020
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8E3N
 | | Crystal structure of pregnane X receptor ligand binding domain complexed with rifamycin S | | Descriptor: | Nuclear receptor subfamily 1 group I member 2, Rifamycin S | | Authors: | Huber, A.D, Poudel, S, Seetharaman, J, Miller, D.J, Lin, W, Chen, T. | | Deposit date: | 2022-08-17 | | Release date: | 2023-03-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure-guided approach to modulate small molecule binding to a promiscuous ligand-activated protein.
Proc.Natl.Acad.Sci.USA, 120, 2023
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6N47
 | | The structure of SB-2-204-tubulin complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(2-chloropyrido[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one, CALCIUM ION, ... | | Authors: | Arnst, K, Banerjee, S, Wang, Y, Li, W, Miller, D, Li, W. | | Deposit date: | 2018-11-17 | | Release date: | 2019-11-13 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | X-ray Crystal Structure Guided Discovery and Antitumor Efficacy of Dihydroquinoxalinone as Potent Tubulin Polymerization Inhibitors.
Acs Chem.Biol., 14, 2019
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3B5R
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3B66
 | | Crystal structure of the androgen receptor ligand binding domain in complex with SARM S-21 | | Descriptor: | 4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile, Androgen receptor | | Authors: | Bohl, C.E, Miller, D.D, Dalton, J.T. | | Deposit date: | 2007-10-27 | | Release date: | 2008-09-09 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Effect of B-ring substitution pattern on binding mode of propionamide selective androgen receptor modulators
Bioorg.Med.Chem.Lett., 18, 2008
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3B67
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3B65
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3B68
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5D69
 | | Human calpain PEF(S) with (2Z,2Z')-2,2'-disulfanediylbis(3-(6-iodoindol-3-yl)acrylic acid) bound | | Descriptor: | (2E,2'Z)-2,2'-disulfanediylbis[3-(4-iodophenyl)prop-2-enoic acid], CALCIUM ION, Calpain small subunit 1, ... | | Authors: | Adams, S.E, Robinson, E.J, Rizkallah, P.J, Miller, D.J, Hallett, M.B, Allemann, R.K. | | Deposit date: | 2015-08-11 | | Release date: | 2015-09-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Conformationally restricted calpain inhibitors.
Chem Sci, 6, 2015
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5C7C
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 18 | | Descriptor: | (2R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, 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.-A. | | Deposit date: | 2015-06-24 | | Release date: | 2015-08-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
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5C3H
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 1 | | Descriptor: | 4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, 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.-A. | | Deposit date: | 2015-06-17 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
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5C7A
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 7 | | Descriptor: | (2R)-4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, 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.-A. | | Deposit date: | 2015-06-24 | | Release date: | 2015-08-12 | | Last modified: | 2015-09-09 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
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5C83
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 21 | | Descriptor: | (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, E3 ubiquitin-protein ligase XIAP, ZINC ION | | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, 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.-A. | | Deposit date: | 2015-06-25 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
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5C7D
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 17 | | Descriptor: | (2R)-4-[2-(6-chloro-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, 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.-A. | | Deposit date: | 2015-06-24 | | Release date: | 2015-08-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
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5C84
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 20 | | Descriptor: | (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, E3 ubiquitin-protein ligase XIAP, ZINC ION | | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, 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.-A. | | Deposit date: | 2015-06-25 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
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5C3K
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 4 | | Descriptor: | (2S)-1-[(6-aminopyridin-2-yl)amino]-1-oxopropan-2-aminium, E3 ubiquitin-protein ligase XIAP, ZINC ION | | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, 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.-A. | | Deposit date: | 2015-06-17 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
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5C7B
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 5 | | Descriptor: | (2R)-2-methyl-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, 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.-A. | | Deposit date: | 2015-06-24 | | Release date: | 2015-08-12 | | Last modified: | 2015-09-09 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
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5C0K
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 3 | | Descriptor: | (2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium, 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase XIAP, ... | | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, 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.-A. | | Deposit date: | 2015-06-12 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
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2AXA
 | | Crystal Structure Of The Androgen Receptor Ligand Binding Domain In Complex With S-1 | | Descriptor: | Androgen receptor, S-3-(4-FLUOROPHENOXY)-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE | | Authors: | Bohl, C.E, Miller, D.D, Chen, J, Bell, C.E, Dalton, J.T. | | Deposit date: | 2005-09-03 | | Release date: | 2005-09-20 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Basis for Accommodation of Nonsteroidal Ligands in the Androgen Receptor
J.Biol.Chem., 280, 2005
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2AX7
 | | Crystal Structure Of The Androgen Receptor Ligand Binding Domain T877A Mutant In Complex With S-1 | | Descriptor: | Androgen receptor, S-3-(4-FLUOROPHENOXY)-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE | | Authors: | Bohl, C.E, Miller, D.D, Chen, J, Bell, C.E, Dalton, J.T. | | Deposit date: | 2005-09-03 | | Release date: | 2005-09-20 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Basis for Accommodation of Nonsteroidal Ligands in the Androgen Receptor
J.Biol.Chem., 280, 2005
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5C0L
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 2 | | Descriptor: | 4-(4-bromo-1H-pyrazol-1-yl)piperidinium, E3 ubiquitin-protein ligase XIAP, ZINC ION | | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, 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.-A. | | Deposit date: | 2015-06-12 | | Release date: | 2015-08-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
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6AGK
 | | The structure of CH-II-77-tubulin complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Chen, H, Arnst, K, Wang, Y, Miller, D, Li, W. | | Deposit date: | 2018-08-13 | | Release date: | 2019-08-21 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-Activity Relationship Study of Novel 6-Aryl-2-benzoyl-pyridines as Tubulin Polymerization Inhibitors with Potent Antiproliferative Properties.
J.Med.Chem., 63, 2020
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7LAD
 | | Clobetasol propionate bound to CYP3A5 | | Descriptor: | Clobetasol propionate, Cytochrome P450 3A5, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Buchman, C.D, Miller, D, Wang, J, Jayaraman, S, Chen, T. | | Deposit date: | 2021-01-06 | | Release date: | 2021-10-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Unraveling the Structural Basis of Selective Inhibition of Human Cytochrome P450 3A5.
J.Am.Chem.Soc., 143, 2021
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2OZ7
 | | Crystal structure of the human androgen receptor T877A mutant ligand-binding domain with cyproterone acetate | | Descriptor: | Androgen receptor, CYPROTERONE ACETATE | | Authors: | Bohl, C.E, Wu, Z, Miller, D.D, Bell, C.E, Dalton, J.T. | | Deposit date: | 2007-02-25 | | Release date: | 2007-03-27 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of the T877A human androgen receptor ligand-binding domain complexed to cyproterone acetate provides insight for ligand-induced conformational changes and structure-based drug design.
J.Biol.Chem., 282, 2007
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