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: | 2024-01-10 | | 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: | 2024-01-10 | | 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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1GNC
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1HCE
 | | STRUCTURE OF HISACTOPHILIN IS SIMILAR TO INTERLEUKIN-1 BETA AND FIBROBLAST GROWTH FACTOR | | Descriptor: | HISACTOPHILIN | | Authors: | Habazettl, J, Gondol, D, Wiltscheck, R, Otlewski, J, Schleicher, M, Holak, T.A. | | Deposit date: | 1994-07-12 | | Release date: | 1994-09-30 | | Last modified: | 2017-11-29 | | Method: | SOLUTION NMR | | Cite: | Structure of hisactophilin is similar to interleukin-1 beta and fibroblast growth factor.
Nature, 359, 1992
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4ZQK
 | | 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: | 2024-01-10 | | 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
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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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6R3K
 | | Structure of human Programmed cell death 1 ligand 1 (PD-L1) with low molecular mass inhibitor | | Descriptor: | (2~{S},4~{R})-1-[[5-chloranyl-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxylic 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: | 2019-03-20 | | Release date: | 2019-04-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Terphenyl-Based Small-Molecule Inhibitors of Programmed Cell Death-1/Programmed Death-Ligand 1 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
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2ABZ
 | | Crystal structure of C19A/C43A mutant of leech carboxypeptidase inhibitor in complex with bovine carboxypeptidase A | | Descriptor: | Carboxypeptidase A1, Metallocarboxypeptidase inhibitor, ZINC ION | | Authors: | Arolas, J.L, Popowicz, G.M, Bronsoms, S, Aviles, F.X, Huber, R, Holak, T.A, Ventura, S. | | Deposit date: | 2005-07-18 | | Release date: | 2006-01-31 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Study of a major intermediate in the oxidative folding of leech carboxypeptidase inhibitor: contribution of the fourth disulfide bond
J.Mol.Biol., 352, 2005
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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: | 2024-01-24 | | 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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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: | 2024-01-24 | | 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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3G03
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3JTZ
 | | Structure of the arm-type binding domain of HPI integrase | | Descriptor: | Integrase, SODIUM ION | | Authors: | Szwagierczak, A, Antonenka, U, Popowicz, G.M, Sitar, T, Holak, T.A, Rakin, A. | | Deposit date: | 2009-09-14 | | Release date: | 2009-10-06 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Structures of the arm-type binding domains of HPI and HAI7 integrases
J.Biol.Chem., 284, 2009
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3JU0
 | | Structure of the arm-type binding domain of HAI7 integrase | | Descriptor: | Phage integrase | | Authors: | Szwagierczak, A, Antonenka, U, Popowicz, G.M, Sitar, T, Holak, T.A, Rakin, A. | | Deposit date: | 2009-09-14 | | Release date: | 2009-10-06 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structures of the arm-type binding domains of HPI and HAI7 integrases
J.Biol.Chem., 284, 2009
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3LBL
 | | Structure of human MDM2 protein in complex with Mi-63-analog | | Descriptor: | (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, E3 ubiquitin-protein ligase Mdm2 | | Authors: | Popowicz, G.M, Czarna, A, Wolf, S, Holak, T.A. | | Deposit date: | 2010-01-08 | | Release date: | 2010-03-16 | | Last modified: | 2023-11-01 | | 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
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3LBK
 | | Structure of human MDM2 protein in complex with a small molecule inhibitor | | Descriptor: | 6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid, E3 ubiquitin-protein ligase Mdm2, 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: | 2023-11-01 | | 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
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3DAC
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3DAB
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3FDO
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3RMP
 | | Structural basis for the recognition of attP substrates by P4-like integrases | | Descriptor: | 5'-D(*TP*AP*AP*TP*GP*AP*CP*CP*AP*CP*CP*AP*AP*TP*A)-3', 5'-D(*TP*AP*TP*TP*GP*GP*TP*GP*GP*TP*CP*AP*TP*TP*A)-3', CP4-like integrase | | Authors: | Szwagierczak, A, Popowicz, G.M, Holak, T.A, Rakin, A, Antonenka, U. | | Deposit date: | 2011-04-21 | | Release date: | 2012-04-25 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Structural basis for the recognition of attP substrates by P4-like integrases
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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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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3TU1
 | | Exhaustive Fluorine Scanning towards Potent p53-MDM2 Antagonist | | Descriptor: | 2-(tert-butylamino)-1-(2-carboxy-6-chloro-1H-indol-3-yl)-1-[(3,4-difluorobenzyl)(formyl)amino]-2-oxoethylium, 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: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.603 Å) | | Cite: | Exhaustive Fluorine Scanning toward Potent p53-Mdm2 Antagonists.
Chemmedchem, 7, 2012
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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: | 2023-11-15 | | 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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3V3V
 | | Structural and functional analysis of quercetagetin, a natural JNK1 inhibitor | | Descriptor: | 3,5,6,7-TETRAHYDROXY-2-(3,4-DIHYDROXYPHENYL)-4H-CHROMEN-4-ONE, C-Jun-amino-terminal kinase-interacting protein 1, CHLORIDE ION, ... | | Authors: | Baek, S, Kang, N.J, Popowicz, G.M, Arciniega, M, Jung, S.K, Byun, S, Song, N.R, Heo, Y.S, Kim, B.Y, Lee, H.J, Holak, T.A, Augustin, M, Bode, A.M, Huber, R, Dong, Z, Lee, K.W. | | Deposit date: | 2011-12-14 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural and Functional Analysis of the Natural JNK1 Inhibitor Quercetagetin.
J.Mol.Biol., 425, 2013
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