6EEA
 
 | | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | | Descriptor: | 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | | Deposit date: | 2018-08-13 | | Release date: | 2018-11-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
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6EEH
 | | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | | Descriptor: | Carbonic anhydrase 2, N-[2-hydroxy-3-nitro-5-(nitrosulfonyl)phenyl]-N'-(pentafluorophenyl)urea, ZINC ION | | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | | Deposit date: | 2018-08-14 | | Release date: | 2018-11-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.629 Å) | | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
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6EEO
 | | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | | Descriptor: | 3-{[(4-fluoro-3-methylphenyl)carbamoyl]amino}-4-hydroxy-5-nitrobenzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | | Deposit date: | 2018-08-15 | | Release date: | 2018-11-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.719 Å) | | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
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6EDA
 | | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | | Descriptor: | 4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | | Deposit date: | 2018-08-09 | | Release date: | 2018-11-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.879 Å) | | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
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6ET8
 | | Crystal structure of AlbA in complex with albicidin | | Descriptor: | Albicidin resistance protein, SULFATE ION, albicidin | | Authors: | Driller, R, Rostock, L, Alings, C, Graetz, S, Suessmuth, R, Mainz, A, Wahl, M.C, Loll, B. | | Deposit date: | 2017-10-25 | | Release date: | 2018-08-15 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Molecular insights into antibiotic resistance - how a binding protein traps albicidin.
Nat Commun, 9, 2018
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6F2R
 | | A heterotetramer of human HspB2 and HspB3 | | Descriptor: | Heat shock protein beta-2, Heat shock protein beta-3,Heat shock protein beta-3,Heat shock protein beta-3,Heat shock protein beta-3,Heat shock protein beta-2, HspB2,Heat shock protein beta-2,Heat shock protein beta-2,Heat shock protein beta-2,Heat shock protein beta-2,Heat shock protein beta-2, ... | | Authors: | Clark, A.R, Cole, A.R, Boelens, W.C, Keep, N.H, Slingsby, C. | | Deposit date: | 2017-11-27 | | Release date: | 2018-07-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.9 Å) | | Cite: | Terminal Regions Confer Plasticity to the Tetrameric Assembly of Human HspB2 and HspB3.
J.Mol.Biol., 430, 2018
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6TQU
 | | The crystal structure of the MSP domain of human MOSPD2 in complex with the Phospho-FFAT motif of STARD3. | | Descriptor: | Motile sperm domain-containing protein 2, SULFATE ION, StAR-related lipid transfer protein 3 | | Authors: | McEwen, A.G, Poussin-Courmontagne, P, Di Mattia, T, Wendling, C, Cavarelli, J, Tomasetto, C, Alpy, F. | | Deposit date: | 2019-12-17 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | FFAT motif phosphorylation controls formation and lipid transfer function of inter-organelle contacts.
Embo J., 39, 2020
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6TQR
 | | The crystal structure of the MSP domain of human VAP-A in complex with the Phospho-FFAT motif of STARD3. | | Descriptor: | CHLORIDE ION, StAR-related lipid transfer protein 3, Vesicle-associated membrane protein-associated protein A | | Authors: | McEwen, A.G, Poussin-Courmontagne, P, Di Mattia, T, Wendling, C, Cavarelli, J, Tomasetto, C, Alpy, F. | | Deposit date: | 2019-12-17 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | FFAT motif phosphorylation controls formation and lipid transfer function of inter-organelle contacts.
Embo J., 39, 2020
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7QYF
 | | Structure of the transaminase PluriZyme variant (TR2E2) | | Descriptor: | Aminotransferase TR2 | | Authors: | Roda, S, Fernandez-Lopez, L, Benedens, M, Bollinger, A, Thies, S, Schumacher, J, Coscolin, C, Kazemi, M, Santiago, G, Gertzen, C.G, Gonzalez-Alfonso, J, Plou, F.J, Jaeger, K.E, Smits, S.H, Ferrer, M, Guallar, V. | | Deposit date: | 2022-01-28 | | Release date: | 2023-07-26 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | A Plurizyme with Transaminase and Hydrolase Activity Catalyzes Cascade Reactions.
Angew Chem Int Ed Engl, 61, 2022
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7QX3
 | | Structure of the transaminase TR2E2 with EOS | | Descriptor: | 2-azanylethyl hydrogen sulfate, Aminotransferase TR2 | | Authors: | Roda, S, Fernandez-Lopez, L, Benedens, M, Bollinger, A, Thies, S, Schumacher, J, Coscolin, C, Kazemi, M, Santiago, G, Gertzen, C.G, Gonzalez-Alfonso, J, Plou, F.J, Jaeger, K.E, Smits, S.H, Ferrer, M, Guallar, V. | | Deposit date: | 2022-01-26 | | Release date: | 2023-08-16 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | A Plurizyme with Transaminase and Hydrolase Activity Catalyzes Cascade Reactions.
Angew.Chem.Int.Ed.Engl., 61, 2022
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7QX0
 | | Transaminase Structure of Plurienzyme (Tr2E2) in complex with PLP | | Descriptor: | Aminotransferase TR2, PYRIDOXAL-5'-PHOSPHATE | | Authors: | Roda, S, Fernandez-Lopez, L, Benedens, M, Bollinger, A, Thies, S, Schumacher, J, Coscolin, C, Kazemi, M, Santiago, G, Gertzen, C.G, Gonzalez-Alfonso, J, Plou, F.J, Jaeger, K.E, Smits, S.H, Ferrer, M, Guallar, V. | | Deposit date: | 2022-01-26 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | A Plurizyme with Transaminase and Hydrolase Activity Catalyzes Cascade Reactions.
Angew Chem Int Ed Engl, 61, 2022
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7QYG
 | | Structure of the transaminase TR2 | | Descriptor: | Aminotransferase TR2 | | Authors: | Roda, S, Fernandez-Lopez, L, Benedens, M, Bollinger, A, Thies, S, Schumacher, J, Coscolin, C, Kazemi, M, Santiago, G, Gertzen, C.G, Gonzalez-Alfonso, J, Plou, F.J, Jaeger, K.E, Smits, S.H, Ferrer, M, Guallar, V. | | Deposit date: | 2022-01-28 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | A Plurizyme with Transaminase and Hydrolase Activity Catalyzes Cascade Reactions.
Angew Chem Int Ed Engl, 61, 2022
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6TQS
 | | The crystal structure of the MSP domain of human MOSPD2 in complex with the conventional FFAT motif of ORP1. | | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | McEwen, A.G, Poussin-Courmontagne, P, Di Mattia, T, Wendling, C, Cavarelli, J, Tomasetto, C, Alpy, F. | | Deposit date: | 2019-12-17 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | FFAT motif phosphorylation controls formation and lipid transfer function of inter-organelle contacts.
Embo J., 39, 2020
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6U4T
 | | Carbonic anhydrase 9 in complex with SB4197 | | Descriptor: | 4-methyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, Carbonic anhydrase 2, ZINC ION | | Authors: | Murray, A.B, Lomelino, C.L, McKenna, R. | | Deposit date: | 2019-08-26 | | Release date: | 2020-01-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.356 Å) | | Cite: | "A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII.
J.Med.Chem., 63, 2020
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6GCT
 | | cryo-EM structure of the human neutral amino acid transporter ASCT2 | | Descriptor: | GLUTAMINE, Neutral amino acid transporter B(0) | | Authors: | Garaeva, A.A, Oostergetel, G.T, Gati, C, Guskov, A, Paulino, C, Slotboom, D.J. | | Deposit date: | 2018-04-19 | | Release date: | 2018-06-13 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.85 Å) | | Cite: | Cryo-EM structure of the human neutral amino acid transporter ASCT2.
Nat. Struct. Mol. Biol., 25, 2018
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6QPI
 | | Cryo-EM structure of calcium-free mTMEM16F lipid scramblase in nanodisc | | Descriptor: | Anoctamin-6 | | Authors: | Alvadia, C, Lim, N.K, Clerico Mosina, V, Oostergetel, G.T, Dutzler, R, Paulino, C. | | Deposit date: | 2019-02-14 | | Release date: | 2019-03-06 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Cryo-EM structures and functional characterization of the murine lipid scramblase TMEM16F.
Elife, 8, 2019
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6QWN
 | | Protein peptide complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Moussu, S, Caroline, C, Santos-Fernandez, G, Wehrle, S, Grossniklaus, U, Santiago, J. | | Deposit date: | 2019-03-05 | | Release date: | 2020-03-18 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (3.892 Å) | | Cite: | Structural basis for recognition of RALF peptides by LRX proteins during pollen tube growth.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6U4Q
 | | Carbonic anhydrase 2 in complex with SB4197 | | Descriptor: | 4-methyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, Carbonic anhydrase 2, ZINC ION | | Authors: | Murray, A.B, Lomelino, C.L, McKenna, R. | | Deposit date: | 2019-08-26 | | Release date: | 2020-01-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.306 Å) | | Cite: | "A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII.
J.Med.Chem., 63, 2020
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6ECZ
 | | Bioreductive 4-hydroxy-3-nitro-5-ureido-benzenesulfonamides selectively target the tumor-associated carbonic anhydrase isoforms IX and XII and show hypoxia-enhanced cytotoxicity against human cancer cell lines. | | Descriptor: | Carbonic anhydrase 2, N-[2-hydroxy-3-nitro-5-(nitrosulfonyl)phenyl]-N'-(pentafluorophenyl)urea, ZINC ION | | Authors: | Singh, S, McKenna, R, Supuran, C.T, Nocentini, A, Lomelino, C, Lucarini, E, Bartolucci, G, Mannelli, L.D.C, Ghelardini, C, Gratteri, P. | | Deposit date: | 2018-08-08 | | Release date: | 2018-11-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | 4-Hydroxy-3-nitro-5-ureido-benzenesulfonamides Selectively Target the Tumor-Associated Carbonic Anhydrase Isoforms IX and XII Showing Hypoxia-Enhanced Antiproliferative Profiles.
J. Med. Chem., 61, 2018
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6T3Q
 | | Thrombin in Complex with a D-Phe-Pro-2-aminopyridine derivative | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(2-azanylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | | Authors: | Ngo, K, Collins, C, Heine, A, Klebe, G. | | Deposit date: | 2019-10-11 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
J.Med.Chem., 63, 2020
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7QYN
 | | Mus musculus acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium | | Descriptor: | 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ... | | Authors: | Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F. | | Deposit date: | 2022-01-28 | | Release date: | 2022-04-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase.
Chemistry, 28, 2022
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6T3M
 | | Thrombin in Complex with a D-Phe-Pro-p-phenol derivative | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-2, ... | | Authors: | Ngo, K, Collins, C, Heine, A, Klebe, G. | | Deposit date: | 2019-10-11 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Thrombin in Complex with a D-Phe-Pro-p-phenol derivative
To Be Published
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6T4A
 | | Thrombin in Complex with a D-Phe-Pro-p-aminopyridine derivative | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(6-azanylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | | Authors: | Ngo, K, Collins, C, Heine, A, Klebe, G. | | Deposit date: | 2019-10-13 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
J.Med.Chem., 63, 2020
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8AP5
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8AQ9
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