3BR9
| Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor | Descriptor: | (2R)-2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothia diazin-7-yl}oxy)propanamide, RNA-directed RNA polymerase | Authors: | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | Deposit date: | 2007-12-21 | Release date: | 2008-12-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 1: exploration of 7'-substitution of benzothiadiazine. Bioorg.Med.Chem.Lett., 18, 2008
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3BSC
| Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor | Descriptor: | 5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one, RNA-directed RNA polymerase | Authors: | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | Deposit date: | 2007-12-23 | Release date: | 2008-12-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 1: exploration of 7'-substitution of benzothiadiazine. Bioorg.Med.Chem.Lett., 18, 2008
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3BSA
| Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor | Descriptor: | 2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothia diazin-7-yl}oxy)acetamide, RNA-directed RNA polymerase | Authors: | Han, Q, Showalter, R.E, Zhao, Q, Kissinger, C.R. | Deposit date: | 2007-12-23 | Release date: | 2008-12-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 1: exploration of 7'-substitution of benzothiadiazine. Bioorg.Med.Chem.Lett., 18, 2008
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2RBF
| Structure of the ribbon-helix-helix domain of Escherichia coli PutA (PutA52) complexed with operator DNA (O2) | Descriptor: | Bifunctional protein putA, DNA (5'-D(*DTP*DT*DTP*DGP*DCP*DGP*DGP*DTP*DTP*DGP*DCP*DAP*DCP*DCP*DTP*DTP*DTP*DCP*DAP*DAP*DA)-3'), DNA (5'-D(*DTP*DTP*DTP*DGP*DAP*DAP*DAP*DGP*DGP*DTP*DGP*DCP*DAP*DAP*DCP*DCP*DGP*DCP*DAP*DAP*DA)-3') | Authors: | Tanner, J.J. | Deposit date: | 2007-09-18 | Release date: | 2008-07-29 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural basis of the transcriptional regulation of the proline utilization regulon by multifunctional PutA. J.Mol.Biol., 381, 2008
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6KHO
| Crystal structure of Oryza sativa TDC with PLP | Descriptor: | ACETATE ION, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Zhou, Y.Z, Liao, L.J, Liu, X.K, Guo, Y, Zhao, Y.C, Zeng, Z.X. | Deposit date: | 2019-07-16 | Release date: | 2020-07-15 | Method: | X-RAY DIFFRACTION (1.972 Å) | Cite: | Crystal structure ofOryza sativaTDC reveals the substrate specificity for TDC-mediated melatonin biosynthesis. J Adv Res, 24, 2020
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6KHN
| Crystal structure of Oryza sativa TDC with PLP and SEROTONIN | Descriptor: | ACETATE ION, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Zhou, Y.Z, Liao, L.J, Liu, X.K, Guo, Y, Zhao, Y.C, Zeng, Z.X. | Deposit date: | 2019-07-16 | Release date: | 2020-07-15 | Method: | X-RAY DIFFRACTION (2.293 Å) | Cite: | Crystal structure ofOryza sativaTDC reveals the substrate specificity for TDC-mediated melatonin biosynthesis. J Adv Res, 24, 2020
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6KHP
| Crystal structure of Oryza sativa TDC with PLP and tryptamine | Descriptor: | 2-(1H-INDOL-3-YL)ETHANAMINE, ACETATE ION, CALCIUM ION, ... | Authors: | Zhou, Y.Z, Liao, L.J, Liu, X.K, Guo, Y, Zhao, Y.C, Zeng, Z.X. | Deposit date: | 2019-07-16 | Release date: | 2020-07-15 | Method: | X-RAY DIFFRACTION (2.299 Å) | Cite: | Crystal structure ofOryza sativaTDC reveals the substrate specificity for TDC-mediated melatonin biosynthesis. J Adv Res, 24, 2020
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7XPQ
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7XPO
| Crystal Structure of UDP-Glc/GlcNAc 4-Epimerase with NAD/UDP-Glc | Descriptor: | GLYCEROL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, UDP-glucose 4-epimerase, ... | Authors: | Chen, Y.H, Wang, X.C, Zhang, C.R. | Deposit date: | 2022-05-05 | Release date: | 2023-05-17 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | A maize epimerase modulates cell wall synthesis and glycosylation during stomatal morphogenesis. Nat Commun, 14, 2023
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7XPP
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7D9Q
| Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 7 | Descriptor: | (2S)-2-[[4-fluoranyl-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | Authors: | Liu, Q.F, Yin, W.C. | Deposit date: | 2020-10-14 | Release date: | 2021-08-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate. J.Med.Chem., 64, 2021
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7D9O
| Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 2 | Descriptor: | (2R)-2-[[4-fluoranyl-1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | Authors: | Liu, Q.F, Yin, W.C. | Deposit date: | 2020-10-14 | Release date: | 2021-08-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate. J.Med.Chem., 64, 2021
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7D9P
| Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 12 | Descriptor: | (2S)-2-[[4-fluoranyl-1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | Authors: | Liu, Q.F, Yin, W.C. | Deposit date: | 2020-10-14 | Release date: | 2021-08-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate. J.Med.Chem., 64, 2021
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7U34
| The structure of phosphoglucose isomerase from Aspergillus fumigatus | Descriptor: | CHLORIDE ION, CITRATE ANION, GLYCEROL, ... | Authors: | Yan, K, Kowalski, B, Fang, W, van Aalten, D. | Deposit date: | 2022-02-25 | Release date: | 2022-08-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Phosphoglucose Isomerase Is Important for Aspergillus fumigatus Cell Wall Biogenesis. Mbio, 13, 2022
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7YAW
| Crystal structure of ZAK in complex with compound YH-180 | Descriptor: | Mitogen-activated protein kinase kinase kinase MLT, ~{N}-[3-[[5-[1-[2,6-bis(fluoranyl)-3-[(3-phenylphenyl)sulfonylamino]phenyl]-1,2,3-triazol-4-yl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]oxy]propyl]propanamide | Authors: | Kong, L.L, Yun, C.H. | Deposit date: | 2022-06-28 | Release date: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Rational Design of Covalent Kinase Inhibitors by an Integrated Computational Workflow (Kin-Cov). J.Med.Chem., 66, 2023
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7YAZ
| Crystal structure of ZAK in complex with compound YH-186 | Descriptor: | Mitogen-activated protein kinase kinase kinase MLT, ~{N}-[2,4-bis(fluoranyl)-3-[4-[3-[(3~{S})-1-propanoylpyrrolidin-3-yl]oxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl]-1,2,3-triazol-1-yl]phenyl]-3-phenyl-benzenesulfonamide | Authors: | Kong, L.L, Yun, C.H. | Deposit date: | 2022-06-28 | Release date: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | Rational Design of Covalent Kinase Inhibitors by an Integrated Computational Workflow (Kin-Cov). J.Med.Chem., 66, 2023
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7JHY
| Type IV-B CRISPR Complex | Descriptor: | Csf2 (Cas7), Csf4 (Cas11), RNA (31-MER) | Authors: | Bravo, J.P.K, Taylor, D.W. | Deposit date: | 2020-07-21 | Release date: | 2021-03-31 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (3.9 Å) | Cite: | Structure of a type IV CRISPR-Cas ribonucleoprotein complex. Iscience, 24, 2021
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7VM5
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7VM4
| Crystal structure of uPA in complex with nafamostat | Descriptor: | 4-carbamimidamidobenzoic acid, TRIETHYLENE GLYCOL, Urokinase-type plasminogen activator | Authors: | Jiang, L.G, Huang, M.D. | Deposit date: | 2021-10-07 | Release date: | 2022-10-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Structural study of the uPA-nafamostat complex reveals a covalent inhibitory mechanism of nafamostat. Biophys.J., 121, 2022
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7VM6
| Crystal structure of uPA in complex with 6-amidino-2-naphthol | Descriptor: | 6-oxidanylnaphthalene-2-carboximidamide, SULFATE ION, TRIETHYLENE GLYCOL, ... | Authors: | Jiang, L.G, Huang, M.D. | Deposit date: | 2021-10-07 | Release date: | 2022-10-12 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Structural study of the uPA-nafamostat complex reveals a covalent inhibitory mechanism of nafamostat. Biophys.J., 121, 2022
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7VM7
| Crystal structure of inactive uPA in complex with nafamostat | Descriptor: | (6-carbamimidoylnaphthalen-2-yl) 4-carbamimidamidobenzoate, Urokinase-type plasminogen activator chain B | Authors: | Jiang, L.G, Huang, M.D. | Deposit date: | 2021-10-07 | Release date: | 2022-11-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Structural study of the uPA-nafamostat complex reveals a covalent inhibitory mechanism of nafamostat. Biophys.J., 121, 2022
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4W7T
| Crystal Structure of Hsp90-alpha N-domain Bound to the Inhibitor NVP-HSP990 | Descriptor: | (7S)-2-amino-4-methyl-7-phenyl-7,8-dihydroquinazolin-5(6H)-one, Heat shock protein HSP 90-alpha | Authors: | Bellamacina, C.R, Shafer, C.M, Bussiere, D. | Deposit date: | 2014-08-22 | Release date: | 2014-11-26 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Design, Structure-Activity Relationship, and in Vivo Characterization of the Development Candidate NVP-HSP990. J.Med.Chem., 57, 2014
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1BSJ
| COBALT DEFORMYLASE INHIBITOR COMPLEX FROM E.COLI | Descriptor: | (S)-2-(PHOSPHONOXY)CAPROYL-L-LEUCYL-P-NITROANILIDE, COBALT (II) ION, PHOSPHATE ION, ... | Authors: | Hao, B, Gong, W, Rajagopalan, P.T, Hu, Y, Pei, D, Chan, M.K. | Deposit date: | 1998-08-28 | Release date: | 2000-04-15 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural basis for the design of antibiotics targeting peptide deformylase. Biochemistry, 38, 1999
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1BSK
| ZINC DEFORMYLASE INHIBITOR COMPLEX FROM E.COLI | Descriptor: | (S)-2-(PHOSPHONOXY)CAPROYL-L-LEUCYL-P-NITROANILIDE, PHOSPHATE ION, PROTEIN (PEPTIDE DEFORMYLASE), ... | Authors: | Hao, B, Gong, W, Rajagopalan, P.T, Hu, Y, Pei, D, Chan, M.K. | Deposit date: | 1998-08-28 | Release date: | 2000-04-15 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural basis for the design of antibiotics targeting peptide deformylase. Biochemistry, 38, 1999
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5NMI
| Cytochrome bc1 bound to the inhibitor MJM170 | Descriptor: | (4aS)-2-methyl-3-(4-phenoxyphenyl)-5,6,7,8-tetrahydroquinolin-4(4aH)-one, 1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine, ARG-ASN-TRP-VAL-PRO-THR-ALA-GLN-LEU-TRP-GLY-ALA-VAL-GLY-ALA-VAL-GLY-LEU-VAL-SER-ALA-THR, ... | Authors: | Capper, N.J, Antonyuk, S.V, Hasnain, S.S. | Deposit date: | 2017-04-05 | Release date: | 2017-06-14 | Last modified: | 2018-12-19 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | New paradigms for understanding and step changes in treating active and chronic, persistent apicomplexan infections. Sci Rep, 6, 2016
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