7OD0
| Mirolysin in complex with compound 9 | Descriptor: | 1,2-ETHANEDIOL, 2,1,3-benzothiadiazol-4-ylmethanamine, ACETATE ION, ... | Authors: | Zak, K.M, Bostock, M.J, Ksiazek, M. | Deposit date: | 2021-04-28 | Release date: | 2021-08-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Latency, thermal stability, and identification of an inhibitory compound of mirolysin, a secretory protease of the human periodontopathogen Tannerella forsythia . J Enzyme Inhib Med Chem, 36, 2021
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6YI4
| Structure of IMP-13 metallo-beta-lactamase complexed with citrate anion | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, BETA-MERCAPTOETHANOL, ... | Authors: | Zak, K.M, Zhou, R.X, Softley, C.A, Bostock, M.J, Sattler, M, Popowicz, G.M. | Deposit date: | 2020-03-31 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure of IMP-13 metallo-beta-lactamase complexed with citrate anion Not published
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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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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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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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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: | 2024-01-10 | 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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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: | 2024-01-17 | 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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6RZS
| Structure of IMP-13 metallo-beta-lactamase complexed with hydrolysed ertapenem | Descriptor: | Beta-lactamase, ZINC ION, hydrolysed ertapenem | Authors: | Zak, K.M, Softley, C, Kolonko, M, Sattler, M, Popowicz, G.M. | Deposit date: | 2019-06-13 | Release date: | 2020-04-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure and Molecular Recognition Mechanism of IMP-13 Metallo-beta-Lactamase. Antimicrob.Agents Chemother., 64, 2020
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6S0H
| Structure of IMP-13 metallo-beta-lactamase complexed with hydrolysed doripenem | Descriptor: | (2~{R},3~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-methyl-4-[(3~{S},5~{S})-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase, ... | Authors: | Zak, K.M, Softley, C, Kolonko, M, Sattler, M, Popowicz, G.M. | Deposit date: | 2019-06-14 | Release date: | 2020-04-01 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Structure and Molecular Recognition Mechanism of IMP-13 Metallo-beta-Lactamase. Antimicrob.Agents Chemother., 64, 2020
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6RZR
| Structure of IMP-13 metallo-beta-lactamase complexed with hydrolysed imipenem | Descriptor: | (2R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-(2-methanimidamidoethylsulfanyl)-2,3-dihydro-1H-pyrrole -5-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase, ... | Authors: | Zak, K.M, Softley, C, Kolonko, M, Sattler, M, Popowicz, G.M. | Deposit date: | 2019-06-13 | Release date: | 2020-04-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure and Molecular Recognition Mechanism of IMP-13 Metallo-beta-Lactamase. Antimicrob.Agents Chemother., 64, 2020
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6R78
| Structure of IMP-13 metallo-beta-lactamase in apo form (loop closed) | Descriptor: | 1,2-ETHANEDIOL, BETA-MERCAPTOETHANOL, Beta-lactamase, ... | Authors: | Zak, K.M, Softley, C, Kolonko, M, Sattler, M, Popowicz, G.M. | Deposit date: | 2019-03-28 | Release date: | 2020-04-01 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Structure and Molecular Recognition Mechanism of IMP-13 Metallo-beta-Lactamase. Antimicrob.Agents Chemother., 64, 2020
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6R79
| Structure of IMP-13 metallo-beta-lactamase in apo form (loop open) | Descriptor: | BETA-MERCAPTOETHANOL, Beta-lactamase, GLYCEROL, ... | Authors: | Zak, K.M, Softley, C, Kolonko, M, Sattler, M, Popowicz, G.M. | Deposit date: | 2019-03-28 | Release date: | 2020-04-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure and Molecular Recognition Mechanism of IMP-13 Metallo-beta-Lactamase. Antimicrob.Agents Chemother., 64, 2020
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8R3F
| C-terminal Rel-homology Domain of NFAT1 | Descriptor: | (4~{S})-6-fluoranyl-3,4-dihydro-2~{H}-chromen-4-amine, Nuclear factor of activated T-cells, cytoplasmic 2 | Authors: | Zak, K.M, Boettcher, J. | Deposit date: | 2023-11-08 | Release date: | 2024-03-06 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Ligandability assessment of the C-terminal Rel-homology domain of NFAT1. Arch Pharm, 357, 2024
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8R07
| C-terminal Rel-homology Domain of NFAT1 | Descriptor: | Nuclear factor of activated T-cells, cytoplasmic 2 | Authors: | Zak, K.M, Boettcher, J. | Deposit date: | 2023-10-30 | Release date: | 2024-03-06 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Ligandability assessment of the C-terminal Rel-homology domain of NFAT1. Arch Pharm, 357, 2024
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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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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: | 2024-01-17 | 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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5N2F
| Structure of PD-L1/small-molecule inhibitor complex | Descriptor: | 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, Programmed cell death 1 ligand 1 | 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: | 2024-01-17 | 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
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7NDX
| Crystal structure of the human HSP40 DNAJB1-CTDs in complex with a peptide of NudC | Descriptor: | 1,2-ETHANEDIOL, DnaJ homolog subfamily B member 1, Nuclear migration protein nudC | Authors: | Delhommel, F, Zak, K.M, Popowicz, G.M, Sattler, M. | Deposit date: | 2021-02-02 | Release date: | 2022-01-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.541 Å) | Cite: | NudC guides client transfer between the Hsp40/70 and Hsp90 chaperone systems. Mol.Cell, 82, 2022
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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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6R2N
| Crystal structure of KlGlk1 glucokinase from Kluyveromyces lactis | Descriptor: | 1,2-ETHANEDIOL, BROMIDE ION, Glucokinase-1 | Authors: | Zak, K, Wator, E, Grudnik, P. | Deposit date: | 2019-03-18 | Release date: | 2019-10-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.596 Å) | Cite: | Crystal Structure of Kluyveromyces lactis Glucokinase ( Kl Glk1). Int J Mol Sci, 20, 2019
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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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8A0E
| CryoEM structure of DHS-eIF5A1 complex | Descriptor: | Deoxyhypusine synthase, Eukaryotic translation initiation factor 5A, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Wator, E, Wilk, P, Biela, A.P, Rawski, M, Grudnik, P. | Deposit date: | 2022-05-27 | Release date: | 2023-04-05 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | Cryo-EM structure of human eIF5A-DHS complex reveals the molecular basis of hypusination-associated neurodegenerative disorders. Nat Commun, 14, 2023
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8A0G
| Human deoxyhypusine synthase with trapped transition state | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 1,3-DIAMINOPROPANE, Deoxyhypusine synthase, ... | Authors: | Wator, E, Wilk, P, Grudnik, P. | Deposit date: | 2022-05-27 | Release date: | 2023-04-05 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Cryo-EM structure of human eIF5A-DHS complex reveals the molecular basis of hypusination-associated neurodegenerative disorders. Nat Commun, 14, 2023
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8A0F
| Crystal structure of human deoxyhypusine synthase variant K329A in complex with NAD and SPD | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 1,2-ETHANEDIOL, Deoxyhypusine synthase, ... | Authors: | Wator, E, Wilk, P, Grudnik, P. | Deposit date: | 2022-05-27 | Release date: | 2023-04-05 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Cryo-EM structure of human eIF5A-DHS complex reveals the molecular basis of hypusination-associated neurodegenerative disorders. Nat Commun, 14, 2023
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7Z0J
| human PEX13 SH3 domain in complex with internal FxxxF motif | Descriptor: | 1,2-ETHANEDIOL, Peroxisomal membrane protein PEX13 | Authors: | Gaussmann, S, Zak, K, Kreisz, N, Sattler, M. | Deposit date: | 2022-02-23 | Release date: | 2023-03-08 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Intramolecular autoinhibition of human PEX13 modulates peroxisomal import Biorxiv, 2022
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