5NIU
 
 | | Structure of human Programmed cell death 1 ligand 1 (PD-L1) with low molecular mass inhibitor | | Descriptor: | (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, Programmed cell death 1 ligand 1 | | 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: | 2024-11-13 | | 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
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5O4Y
 | | Structure of human PD-L1 in complex with inhibitor | | Descriptor: | PHE-MAA-ASN-PRO-HIS-LEU-SER-TRP-SER-TRP-9KK-9KK-ARG-CCS-GLY-NH2, Programmed cell death 1 ligand 1 | | Authors: | Magiera, K, Grudnik, P, Dubin, G, Holak, T.A. | | Deposit date: | 2017-05-31 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | 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
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5N2D
 | | 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: | 2024-10-16 | | 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
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5OAI
 | | Structure of MDM2 with low molecular weight inhibitor | | Descriptor: | 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, E3 ubiquitin-protein ligase Mdm2 | | 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 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A fluorinated indole-based MDM2 antagonist selectively inhibits the growth of p53wtosteosarcoma cells.
Febs J., 286, 2019
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3PLU
 | | Structure of Hub-1 protein in complex with Snu66 peptide (HINDI) | | Descriptor: | 66 kDa U4/U6.U5 small nuclear ribonucleoprotein component, Ubiquitin-like modifier HUB1 | | Authors: | Mishra, S.K, Ammon, T, Popowicz, G.M, Krajewski, M, Nagel, R.J, Ares, M, Holak, T.A, Jentsch, S. | | Deposit date: | 2010-11-15 | | Release date: | 2011-06-01 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Role of the ubiquitin-like protein Hub1 in splice-site usage and alternative splicing.
Nature, 474, 2011
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3PLV
 | | Structure of Hub-1 protein in complex with Snu66 peptide (HINDII) | | Descriptor: | 66 kDa U4/U6.U5 small nuclear ribonucleoprotein component, Ubiquitin-like modifier HUB1 | | Authors: | Mishra, S.K, Ammon, T, Popowicz, G.M, Krajewski, M, Nagel, R.J, Ares, M, Holak, T.A, Jentsch, S. | | Deposit date: | 2010-11-15 | | Release date: | 2011-06-01 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Role of the ubiquitin-like protein Hub1 in splice-site usage and alternative splicing.
Nature, 474, 2011
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6YCR
 | | Structure of human PD-L1 in complex with inhibitor | | Descriptor: | FFIVIRDRVFR(CCS)G(NH2), Programmed cell death 1 ligand 1 | | Authors: | Magiera-Mularz, K, Grudnik, P, Kuska, K, Holak, T.A, Dubin, G. | | Deposit date: | 2020-03-18 | | Release date: | 2021-02-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Macrocyclic Peptide Inhibitor of PD-1/PD-L1 Immune Checkpoint
Adv. Ther., 2020
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7AD0
 | | X-ray structure of Mdm2 with modified p53 peptide | | Descriptor: | E3 ubiquitin-protein ligase Mdm2, Modified p53 peptide | | Authors: | Twarda-Clapa, A, Fortuna, P, Grudnik, P, Dubin, G, Berlicki, L, Holak, T.A. | | Deposit date: | 2020-09-13 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Systematic ""foldamerization"" of peptide inhibiting p53-MDM2/X interactions by the incorporation of trans- or cis-2-aminocyclopentanecarboxylic acid residues
Eur.J.Med.Chem., 208, 2020
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2DSP
 | | Structural Basis for the Inhibition of Insulin-like Growth Factors by IGF Binding Proteins | | Descriptor: | Insulin-like growth factor IB, Insulin-like growth factor-binding protein 4 | | Authors: | Sitar, T, Popowicz, G.M, Siwanowicz, I, Huber, R, Holak, T.A. | | Deposit date: | 2006-07-05 | | Release date: | 2006-08-22 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis for the inhibition of insulin-like growth factors by insulin-like growth factor-binding proteins.
Proc.Natl.Acad.Sci.Usa, 103, 2006
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5J8O
 | | Structure of human Programmed cell death 1 ligand 1 (PD-L1) with low molecular mass inhibitor | | Descriptor: | (2R)-1-({3-bromo-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)piperidine-2-carboxylic acid, Programmed cell death 1 ligand 1 | | 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: | 2024-10-09 | | 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
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5J89
 | | Structure of human Programmed cell death 1 ligand 1 (PD-L1) with low molecular mass inhibitor | | Descriptor: | 1,2-ETHANEDIOL, N-{2-[({2-methoxy-6-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]pyridin-3-yl}methyl)amino]ethyl}acetamide, Programmed cell death 1 ligand 1 | | 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: | 2024-11-13 | | 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
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5J7G
 | | Structure of MDM2 with low molecular weight inhibitor with aliphatic linker. | | Descriptor: | 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, E3 ubiquitin-protein ligase Mdm2 | | 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: | 2024-01-10 | | 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
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5J7F
 | | Structure of MDM2 with low molecular weight inhibitor with aliphatic linker. | | Descriptor: | 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, E3 ubiquitin-protein ligase Mdm2 | | 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: | 2024-01-10 | | 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
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2DSR
 | | Structural Basis for the Inhibition of Insulin-like Growth Factors by IGF Binding Proteins | | Descriptor: | Insulin-like growth factor IB, Insulin-like growth factor-binding protein 4 | | Authors: | Sitar, T, Popowicz, G.M, Siwanowicz, I, Huber, R, Holak, T.A. | | Deposit date: | 2006-07-05 | | Release date: | 2006-08-22 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis for the inhibition of insulin-like growth factors by insulin-like growth factor-binding proteins.
Proc.Natl.Acad.Sci.Usa, 103, 2006
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2DSQ
 | | Structural Basis for the Inhibition of Insulin-like Growth Factors by IGF Binding Proteins | | Descriptor: | Insulin-like growth factor IB, Insulin-like growth factor-binding protein 1, Insulin-like growth factor-binding protein 4 | | Authors: | Sitar, T, Popowicz, G.M, Siwanowicz, I, Huber, R, Holak, T.A. | | Deposit date: | 2006-07-05 | | Release date: | 2006-08-22 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural basis for the inhibition of insulin-like growth factors by insulin-like growth factor-binding proteins.
Proc.Natl.Acad.Sci.Usa, 103, 2006
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4ZFI
 | | Structure of Mdm2 with low molecular weight inhibitor | | Descriptor: | (5S)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxy-1-methyl-1,5-dihydro-2H-pyrrol-2-one, E3 ubiquitin-protein ligase Mdm2 | | 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: | 2024-01-10 | | 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
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4ZGK
 | | Structure of Mdm2 with low molecular weight inhibitor. | | Descriptor: | (5R)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxyfuran-2(5H)-one, E3 ubiquitin-protein ligase Mdm2 | | 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: | 2024-01-10 | | 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
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5C3T
 | | 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: | 2024-10-16 | | 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
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3CTI
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6RPG
 | | Structure of human Programmed cell death 1 ligand 1 (PD-L1) with inhibitor | | Descriptor: | Programmed cell death 1 ligand 1, ~{N}-[2-[[4-[[3-[3-[[4-[(2-acetamidoethylamino)methyl]-5-[(5-cyanopyridin-3-yl)methoxy]-2-methyl-phenoxy]methyl]-2-methyl-phenyl]-2-methyl-phenyl]methoxy]-2-[(5-cyanopyridin-3-yl)methoxy]-5-methyl-phenyl]methylamino]ethyl]ethanamide | | Authors: | Magiera-Mularz, K, Basu, S, Yang, J, Xu, B, Skalniak, L, Musielak, B, Kholodovych, V, Holak, T.A, Hu, L. | | Deposit date: | 2019-05-14 | | Release date: | 2019-07-24 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Design, Synthesis, Evaluation, and Structural Studies ofC2-Symmetric Small Molecule Inhibitors of Programmed Cell Death-1/Programmed Death-Ligand 1 Protein-Protein Interaction.
J.Med.Chem., 62, 2019
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3TU1
 | | Exhaustive Fluorine Scanning towards Potent p53-MDM2 Antagonist | | Descriptor: | 3-[(1S)-2-(tert-butylamino)-1-{N-[(3,4-difluorophenyl)methyl]formamido}-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid, E3 ubiquitin-protein ligase Mdm2 | | 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: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.603 Å) | | Cite: | Exhaustive Fluorine Scanning toward Potent p53-Mdm2 Antagonists.
Chemmedchem, 7, 2012
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6SRU
 | | Structure of Ig-like V-type domian of mouse Programmed cell death 1 ligand 1 (PD-L1) | | Descriptor: | Programmed cell death 1 ligand 1 | | Authors: | Magiera-Mularz, K, Sala, D, Grudnik, P, Holak, T.A. | | Deposit date: | 2019-09-06 | | Release date: | 2021-02-03 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.532 Å) | | Cite: | Human and mouse PD-L1: similar molecular structure, but different druggability profiles.
Iscience, 24, 2021
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3TJ2
 | | Structure of a novel submicromolar MDM2 inhibitor | | Descriptor: | 3-{(1S)-2-(tert-butylamino)-1-[(4-chlorobenzyl)(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid, E3 ubiquitin-protein ligase Mdm2, POTASSIUM ION | | Authors: | Wolf, S, Huang, Y, Popowicz, G.M, Goda, S, Holak, T.A, Doemling, A. | | Deposit date: | 2011-08-23 | | Release date: | 2012-09-12 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Ugi Multicomponent Reaction Derived p53-Mdm2 Antagonists
To be published
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3TC5
 | | Selective targeting of disease-relevant protein binding domains by O-phosphorylated natural product derivatives | | Descriptor: | (11alpha,16alpha)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate, HEXAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | Authors: | Graeber, M, Janczyk, W, Sperl, B, Elumalai, N, Kozany, C, Hausch, F, Holak, T.A, Berg, T. | | Deposit date: | 2011-08-08 | | Release date: | 2011-08-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Selective targeting of disease-relevant protein binding domains by o-phosphorylated natural product derivatives.
Acs Chem.Biol., 6, 2011
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3V3B
 | | Structure of the Stapled p53 Peptide Bound to Mdm2 | | Descriptor: | CHLORIDE ION, E3 ubiquitin-protein ligase Mdm2, SAH-p53-8 stapled-peptide | | Authors: | Baek, S, Kutchukian, P.S, Verdine, G.L, Huber, R, Holak, T.A, Ki Won, L, Popowicz, G.M. | | Deposit date: | 2011-12-13 | | Release date: | 2012-01-18 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of the stapled p53 peptide bound to Mdm2.
J.Am.Chem.Soc., 134, 2012
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