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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
6IBZ
| Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 7 | Descriptor: | 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(pyrimidin-5-ylmethyl)benzenesulfonamide, 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, ... | Authors: | Banaszak, K, Tomczyk, M, Guzik, P, Fabritius, C.H, Nowak, M. | Deposit date: | 2018-12-01 | Release date: | 2019-01-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Synthesis of amide and sulfonamide substituted N-aryl 6-aminoquinoxalines as PFKFB3 inhibitors with improved physicochemical properties. Bioorg. Med. Chem. Lett., 29, 2019
|
|
6IBY
| Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 6 | Descriptor: | 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-[(3~{S})-1-methylpyrrolidin-3-yl]pyridine-4-carboxamide, 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, ... | Authors: | Banaszak, K, Pawlik, H, Bialas, A, Fabritius, C.H, Nowak, M. | Deposit date: | 2018-12-01 | Release date: | 2019-01-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Synthesis of amide and sulfonamide substituted N-aryl 6-aminoquinoxalines as PFKFB3 inhibitors with improved physicochemical properties. Bioorg. Med. Chem. Lett., 29, 2019
|
|
6IC0
| Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 4 | Descriptor: | 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-pyrimidin-5-yl-pyridine-4-carboxamide, 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, ... | Authors: | Banaszak, K, Pawlik, H, Bialas, A, Fabritius, C.H, Nowak, M. | Deposit date: | 2018-12-01 | Release date: | 2019-01-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Synthesis of amide and sulfonamide substituted N-aryl 6-aminoquinoxalines as PFKFB3 inhibitors with improved physicochemical properties. Bioorg. Med. Chem. Lett., 29, 2019
|
|
6IBX
| Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 5 | Descriptor: | 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-[(3~{S})-1-methylpiperidin-3-yl]pyridine-4-carboxamide, 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, ... | Authors: | Banaszak, K, Pawlik, H, Bialas, A, Fabritius, C.H, Nowak, M. | Deposit date: | 2018-12-01 | Release date: | 2019-01-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Synthesis of amide and sulfonamide substituted N-aryl 6-aminoquinoxalines as PFKFB3 inhibitors with improved physicochemical properties. Bioorg. Med. Chem. Lett., 29, 2019
|
|
6HVI
| Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 2 | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, 8-[3-(dimethylamino)phenyl]-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine, ... | Authors: | Banaszak, K, Sowinska, M, Gondela, A, Fabritius, C.H, Nowak, M. | Deposit date: | 2018-10-11 | Release date: | 2018-11-14 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Discovery and Structure-Activity Relationships of N-Aryl 6-Aminoquinoxalines as Potent PFKFB3 Kinase Inhibitors. ChemMedChem, 14, 2019
|
|
6HVH
| Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 1 | Descriptor: | 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(oxan-4-yl)pyridine-4-carboxamide, 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, ... | Authors: | Banaszak, K, Jakubiec, K, Bialas, A, Fabritius, C.H, Nowak, M. | Deposit date: | 2018-10-11 | Release date: | 2018-11-14 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Discovery and Structure-Activity Relationships of N-Aryl 6-Aminoquinoxalines as Potent PFKFB3 Kinase Inhibitors. ChemMedChem, 14, 2019
|
|
6HVJ
| Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 3 | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, 8-(3-methyl-1-benzofuran-5-yl)-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine, ... | Authors: | Banaszak, K, Pawlik, H, Bialas, A, Fabritius, C.H, Nowak, M. | Deposit date: | 2018-10-11 | Release date: | 2018-11-14 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Discovery and Structure-Activity Relationships of N-Aryl 6-Aminoquinoxalines as Potent PFKFB3 Kinase Inhibitors. ChemMedChem, 14, 2019
|
|
3WO7
| Crystal structure of YidC from Bacillus halodurans (form II) | Descriptor: | COPPER (II) ION, Membrane protein insertase YidC 2 | Authors: | Kumazaki, K, Tsukazaki, T, Ishitani, R, Nureki, O. | Deposit date: | 2013-12-20 | Release date: | 2014-04-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3.201 Å) | Cite: | Structural basis of Sec-independent membrane protein insertion by YidC. Nature, 509, 2014
|
|