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5OAI
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STRUCTURE OF MDM2 WITH LOW MOLECULAR WEIGHT INHIBITOR
Descriptor:E3 ubiquitin-protein ligase Mdm2, 3-[(1~{R})-2-(~{tert}-butylamino)-1-[methanoyl-[[3,4,5-tris(fluoranyl)phenyl]methyl]amino]-2-oxidanylidene-ethyl]-6-chloranyl-1~{H}-indole-2-carboxylic acid
Authors:Twarda-Clapa, A., Neochoritis, C.G., Grudnik, P., Dubin, G., Domling, A., Holak, T.A.
Deposit date:2017-06-22
Release date:2019-02-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:A fluorinated indole-based MDM2 antagonist selectively inhibits the growth of p53wtosteosarcoma cells.
FEBS J., 2019
3LBJ
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STRUCTURE OF HUMAN MDMX PROTEIN IN COMPLEX WITH A SMALL MOLECULE INHIBITOR
Descriptor:Protein Mdm4, N-[(3S)-1-({6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-1H-indol-2-yl}carbonyl)pyrrolidin-3-yl]-N,N',N'-trimethylpropane-1,3-diamine, SULFATE ION
Authors:Popowicz, G.M., Czarna, A., Wolf, S., Holak, T.A.
Deposit date:2010-01-08
Release date:2010-03-16
Last modified:2018-10-17
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structures of low molecular weight inhibitors bound to MDMX and MDM2 reveal new approaches for p53-MDMX/MDM2 antagonist drug discovery
Cell Cycle, 9, 2010
3LBK
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STRUCTURE OF HUMAN MDM2 PROTEIN IN COMPLEX WITH A SMALL MOLECULE INHIBITOR
Descriptor:E3 ubiquitin-protein ligase Mdm2, 6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid, SULFATE ION
Authors:Popowicz, G.M., Czarna, A., Wolf, S., Holak, T.A.
Deposit date:2010-01-08
Release date:2010-03-16
Last modified:2018-10-17
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structures of low molecular weight inhibitors bound to MDMX and MDM2 reveal new approaches for p53-MDMX/MDM2 antagonist drug discovery
Cell Cycle, 9, 2010
3LBL
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STRUCTURE OF HUMAN MDM2 PROTEIN IN COMPLEX WITH MI-63-ANALOG
Descriptor:E3 ubiquitin-protein ligase Mdm2, (2'R,3R,4'R,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide
Authors:Popowicz, G.M., Czarna, A., Wolf, S., Holak, T.A.
Deposit date:2010-01-08
Release date:2010-03-16
Last modified:2018-10-17
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structures of low molecular weight inhibitors bound to MDMX and MDM2 reveal new approaches for p53-MDMX/MDM2 antagonist drug discovery
Cell Cycle, 9, 2010
3TU1
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EXHAUSTIVE FLUORINE SCANNING TOWARDS POTENT P53-MDM2 ANTAGONIST
Descriptor:E3 ubiquitin-protein ligase Mdm2, 2-(tert-butylamino)-1-(2-carboxy-6-chloro-1H-indol-3-yl)-1-[(3,4-difluorobenzyl)(formyl)amino]-2-oxoethylium
Authors:Wolf, S., Huang, Y., Koes, D., Popowicz, G.M., Camacho, C.J., Holak, T.A., Doemling, A.
Deposit date:2011-09-15
Release date:2011-11-02
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.603 Å)
Cite:Exhaustive Fluorine Scanning toward Potent p53-Mdm2 Antagonists.
Chemmedchem, 7, 2012
4ZFI
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STRUCTURE OF MDM2 WITH LOW MOLECULAR WEIGHT INHIBITOR
Descriptor:E3 ubiquitin-protein ligase Mdm2, (5S)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxy-1-methyl-1,5-dihydro-2H-pyrrol-2-one
Authors:Zak, K.M., Twarda-Clapa, A., Wrona, E.M., Grudnik, P., Dubin, G., Holak, T.A.
Deposit date:2015-04-21
Release date:2016-10-19
Last modified:2016-12-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:A Unique Mdm2-Binding Mode of the 3-Pyrrolin-2-one- and 2-Furanone-Based Antagonists of the p53-Mdm2 Interaction.
ACS Chem. Biol., 11, 2016
4ZGK
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STRUCTURE OF MDM2 WITH LOW MOLECULAR WEIGHT INHIBITOR.
Descriptor:E3 ubiquitin-protein ligase Mdm2, (5R)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxyfuran-2(5H)-one
Authors:Twarda-Clapa, A., Zak, K.M., Wrona, E.M., Grudnik, P., Dubin, G., Holak, T.A.
Deposit date:2015-04-23
Release date:2016-10-19
Last modified:2016-12-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:A Unique Mdm2-Binding Mode of the 3-Pyrrolin-2-one- and 2-Furanone-Based Antagonists of the p53-Mdm2 Interaction.
ACS Chem. Biol., 11, 2016
5ACK
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HUMAN PDK1 KINASE DOMAIN IN COMPLEX WITH ALLOSTERIC COMPOUND 7 BOUND TO THE PIF-POCKET
Descriptor:3-PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1, ADENOSINE-5'-TRIPHOSPHATE, 1-(4-CHLOROPHENETHYL)-2-(2-CHLOROPHENYL)-6-OXOPIPERIDINE-3-CARBOXYLIC ACID, ...
Authors:Schulze, J.O., Kroon, E., Doemling, A., Biondi, R.M.
Deposit date:2015-08-17
Release date:2015-10-21
Last modified:2016-01-27
Method:X-RAY DIFFRACTION (1.24 Å)
Cite:Discovery of a Potent Allosteric Kinase Modulator by Combining Computational and Synthetic Methods.
Angew.Chem.Int.Ed.Engl., 54, 2015
5J7F
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STRUCTURE OF MDM2 WITH LOW MOLECULAR WEIGHT INHIBITOR WITH ALIPHATIC LINKER.
Descriptor:E3 ubiquitin-protein ligase Mdm2, 4-({6-[(6-chloro-3-{1-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1H-imidazol-5-yl}-1H-indole-2-carbonyl)oxy]hexyl}amino)-4-oxobutanoic acid
Authors:Twarda-Clapa, A., Kubica, K., Guzik, K., Dubin, G., Holak, T.A.
Deposit date:2016-04-06
Release date:2017-05-17
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2 Å)
Cite:1,4,5-Trisubstituted Imidazole-Based p53-MDM2/MDMX Antagonists with Aliphatic Linkers for Conjugation with Biological Carriers.
J. Med. Chem., 60, 2017
5J7G
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STRUCTURE OF MDM2 WITH LOW MOLECULAR WEIGHT INHIBITOR WITH ALIPHATIC LINKER.
Descriptor:E3 ubiquitin-protein ligase Mdm2, 4-({6-[(6-chloro-3-{1-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1H-imidazol-5-yl}-1H-indole-2-carbonyl)oxy]hexyl}amino)-4-oxobutanoic acid
Authors:Twarda-Clapa, A., Kubica, K., Guzik, K., Dubin, G., Holak, T.A.
Deposit date:2016-04-06
Release date:2017-05-17
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:1,4,5-Trisubstituted Imidazole-Based p53-MDM2/MDMX Antagonists with Aliphatic Linkers for Conjugation with Biological Carriers.
J. Med. Chem., 60, 2017
4MDN
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STRUCTURE OF A NOVEL SUBMICROMOLAR MDM2 INHIBITOR
Descriptor:E3 ubiquitin-protein ligase Mdm2, 3-{(1S)-2-(tert-butylamino)-1-[{4-[(4-chlorobenzyl)oxy]benzyl}(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid, SULFATE ION
Authors:Bista, M., Popowicz, G., Holak, T.A.
Deposit date:2013-08-23
Release date:2013-11-13
Last modified:2013-12-25
Method:X-RAY DIFFRACTION (1.905 Å)
Cite:Transient Protein States in Designing Inhibitors of the MDM2-p53 Interaction.
Structure, 21, 2013
4MDQ
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STRUCTURE OF A NOVEL SUBMICROMOLAR MDM2 INHIBITOR
Descriptor:E3 ubiquitin-protein ligase Mdm2, 3-[(1R)-2-(benzylamino)-1-{[(2S)-1-(hydroxyamino)-4-methyl-1-oxopentan-2-yl]amino}-2-oxoethyl]-6-chloro-N-hydroxy-1H-indole-2-carboxamide
Authors:Bista, M., Popowicz, G., Holak, T.A.
Deposit date:2013-08-23
Release date:2013-11-13
Last modified:2013-12-25
Method:X-RAY DIFFRACTION (2.119 Å)
Cite:Transient Protein States in Designing Inhibitors of the MDM2-p53 Interaction.
Structure, 21, 2013
4ZQK
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STRUCTURE OF THE COMPLEX OF HUMAN PROGRAMMED DEATH-1 (PD-1) AND ITS LIGAND PD-L1.
Descriptor:Programmed cell death 1 ligand 1, Programmed cell death protein 1, SODIUM ION
Authors:Zak, K.M., Dubin, G., Holak, T.A.
Deposit date:2015-05-10
Release date:2015-11-04
Last modified:2015-12-16
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Structure of the Complex of Human Programmed Death 1, PD-1, and Its Ligand PD-L1.
Structure, 23, 2015
5C3T
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PD-1 BINDING DOMAIN FROM HUMAN PD-L1
Descriptor:Programmed cell death 1 ligand 1
Authors:Zak, K.M., Dubin, G., Holak, T.A.
Deposit date:2015-06-17
Release date:2015-11-04
Last modified:2015-12-16
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure of the Complex of Human Programmed Death 1, PD-1, and Its Ligand PD-L1.
Structure, 23, 2015
5J89
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STRUCTURE OF HUMAN PROGRAMMED CELL DEATH 1 LIGAND 1 (PD-L1) WITH LOW MOLECULAR MASS INHIBITOR
Descriptor:Programmed cell death 1 ligand 1, N-{2-[({2-methoxy-6-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]pyridin-3-yl}methyl)amino]ethyl}acetamide, 1,2-ETHANEDIOL
Authors:Zak, K.M., Grudnik, P., Guzik, K., Zieba, B.J., Musielak, B., Doemling, P., Dubin, G., Holak, T.A.
Deposit date:2016-04-07
Release date:2016-04-27
Last modified:2016-09-14
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural basis for small molecule targeting of the programmed death ligand 1 (PD-L1).
Oncotarget, 7, 2016
5J8O
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STRUCTURE OF HUMAN PROGRAMMED CELL DEATH 1 LIGAND 1 (PD-L1) WITH LOW MOLECULAR MASS INHIBITOR
Descriptor:Programmed cell death 1 ligand 1, (2R)-1-({3-bromo-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)piperidine-2-carboxylic acid
Authors:Zak, K.M., Grudnik, P., Guzik, K., Zieba, B.J., Musielak, B., Doemling, P., Dubin, G., Holak, T.A.
Deposit date:2016-04-08
Release date:2016-04-27
Last modified:2016-09-14
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural basis for small molecule targeting of the programmed death ligand 1 (PD-L1).
Oncotarget, 7, 2016
5N2D
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STRUCTURE OF PD-L1/SMALL-MOLECULE INHIBITOR COMPLEX
Descriptor:Programmed cell death 1 ligand 1, ~{N}-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methylamino]ethyl]ethanamide
Authors:Guzik, K., Zak, K.M., Grudnik, P., Dubin, G., Holak, T.A.
Deposit date:2017-02-07
Release date:2017-06-28
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Small-Molecule Inhibitors of the Programmed Cell Death-1/Programmed Death-Ligand 1 (PD-1/PD-L1) Interaction via Transiently Induced Protein States and Dimerization of PD-L1.
J. Med. Chem., 60, 2017
5N2F
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STRUCTURE OF PD-L1/SMALL-MOLECULE INHIBITOR COMPLEX
Descriptor:Programmed cell death 1 ligand 1, 4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-2,5-bis(fluoranyl)phenyl]methylamino]-3-oxidanylidene-butanoic acid
Authors:Guzik, K., Zak, K.M., Grudnik, P., Dubin, G., Holak, T.A.
Deposit date:2017-02-07
Release date:2017-06-28
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Small-Molecule Inhibitors of the Programmed Cell Death-1/Programmed Death-Ligand 1 (PD-1/PD-L1) Interaction via Transiently Induced Protein States and Dimerization of PD-L1.
J. Med. Chem., 60, 2017
5NIU
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STRUCTURE OF HUMAN PROGRAMMED CELL DEATH 1 LIGAND 1 (PD-L1) WITH LOW MOLECULAR MASS INHIBITOR
Descriptor:Programmed cell death 1 ligand 1, (2~{R})-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-5-methyl-phenyl]methylamino]-3-oxidanyl-propanoic acid, 1,2-ETHANEDIOL
Authors:Zak, K.M., Grudnik, P., Skalniak, L., Dubin, G., Holak, T.A.
Deposit date:2017-03-27
Release date:2017-12-06
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Small-molecule inhibitors of PD-1/PD-L1 immune checkpoint alleviate the PD-L1-induced exhaustion of T-cells.
Oncotarget, 8, 2017
5NIX
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STRUCTURE OF HUMAN PROGRAMMED CELL DEATH 1 LIGAND 1 (PD-L1) WITH LOW MOLECULAR MASS INHIBITOR
Descriptor:Programmed cell death 1 ligand 1, (2~{R},3~{R},5~{R})-2-[[2-[[3-(aminomethyl)phenyl]methoxy]-4-[[3-(1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-5-chloranyl-phenyl]methyl]-5-oxidanyl-pyrrolidine-3-carboxylic acid, 1,2-ETHANEDIOL
Authors:Zak, K.M., Grudnik, P., Skalniak, L., Dubin, G., Holak, T.A.
Deposit date:2017-03-27
Release date:2017-12-06
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Small-molecule inhibitors of PD-1/PD-L1 immune checkpoint alleviate the PD-L1-induced exhaustion of T-cells.
Oncotarget, 8, 2017
5O45
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STRUCTURE OF HUMAN PD-L1 IN COMPLEX WITH INHIBITOR
Descriptor:Programmed cell death 1 ligand 1, PHE-MEA-9KK-SAR-ASP-VAL-MEA-TYR-SAR-TRP-TYR-LEU-CCS-GLY-NH2
Authors:Magiera, K., Grudnik, P., Dubin, G., Holak, T.A.
Deposit date:2017-05-26
Release date:2017-09-20
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (0.99 Å)
Cite:Bioactive Macrocyclic Inhibitors of the PD-1/PD-L1 Immune Checkpoint.
Angew. Chem. Int. Ed. Engl., 56, 2017
5O4Y
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STRUCTURE OF HUMAN PD-L1 IN COMPLEX WITH INHIBITOR
Descriptor:Programmed cell death 1 ligand 1, PHE-MAA-ASN-PRO-HIS-LEU-SER-TRP-SER-TRP-9KK-9KK-ARG-CCS-GLY-NH2
Authors:Magiera, K., Grudnik, P., Dubin, G., Holak, T.A.
Deposit date:2017-05-31
Release date:2017-09-20
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Bioactive Macrocyclic Inhibitors of the PD-1/PD-L1 Immune Checkpoint.
Angew. Chem. Int. Ed. Engl., 56, 2017