7SD4
 
 | | SARS-CoV-2 Nucleocapsid N-terminal domain (N-NTD) protein | | Descriptor: | Nucleoprotein | | Authors: | Sarkar, S, Runge, B, Russell, R.W, Calero, D, Zeinalilathori, S, Quinn, C.M, Lu, M, Calero, G, Gronenborn, A.M, Polenova, T. | | Deposit date: | 2021-09-29 | | Release date: | 2022-06-08 | | Last modified: | 2024-05-15 | | Method: | SOLID-STATE NMR | | Cite: | Atomic-Resolution Structure of SARS-CoV-2 Nucleocapsid Protein N-Terminal Domain.
J.Am.Chem.Soc., 144, 2022
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6Y10
 | | X-ray structure of Lactobacillus brevis alcohol dehydrogenase mutant Q126H | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, R-specific alcohol dehydrogenase | | Authors: | Hermann, J, Bischoff, D, Janowski, R, Niessing, D, Grob, P, Hekmat, D, Weuster-Botz, D. | | Deposit date: | 2020-02-10 | | Release date: | 2020-02-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Controlling Protein Crystallization by Free Energy Guided Design of Interactions at Crystal Contacts
Crystals, 11, 2021
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4KI8
 | | Crystal structure of a GroEL-ADP complex in the relaxed allosteric state | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE-5'-DIPHOSPHATE, CALCIUM ION, ... | | Authors: | Fei, X, Yang, D, LaRonde-LeBlanc, N, Lorimer, G.H. | | Deposit date: | 2013-05-01 | | Release date: | 2013-07-17 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.722 Å) | | Cite: | Crystal structure of a GroEL-ADP complex in the relaxed allosteric state at 2.7 A resolution.
Proc.Natl.Acad.Sci.USA, 110, 2013
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6QAC
 | | Human Butyrylcholinesterase in complex with (S)-2-(butylamino)-N-(3-cycloheptylpropyl)-3-(1H-indol-3-yl)propanamide | | Descriptor: | (2~{S})-2-(butylamino)-~{N}-(3-cycloheptylpropyl)-3-(1~{H}-indol-3-yl)propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brazzolotto, X, Nachon, F, Harst, M, Knez, D, Gobec, S. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.771 Å) | | Cite: | Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Chem.Commun.(Camb.), 55, 2019
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6Q7K
 | | ERK2 mini-fragment binding | | Descriptor: | 1H-imidazol-2-amine, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-13 | | Release date: | 2019-03-27 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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4KFP
 | | Identification of 2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-derived Ureas as Potent Inhibitors of Human Nicotinamide Phosphoribosyltransferase (NAMPT) | | Descriptor: | 1,2-ETHANEDIOL, N-(4-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]sulfonyl}benzyl)-2H-pyrrolo[3,4-c]pyridine-2-carboxamide, Nicotinamide phosphoribosyltransferase, ... | | Authors: | Dragovich, P.S, Bair, K.W, Baumeister, T, Ho, Y, Liederer, B.M, Liu, X, O'Brien, T, Oeh, J, Sampath, D, Skelton, N, Wang, L, Wang, W, Wu, H, Xiao, Y, Yuen, P, Zak, M, Zhang, L, Zheng, X. | | Deposit date: | 2013-04-27 | | Release date: | 2013-08-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Identification of 2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-derived ureas as potent inhibitors of human nicotinamide phosphoribosyltransferase (NAMPT).
Bioorg.Med.Chem.Lett., 23, 2013
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6PVS
 | | Structure of Nicotinamide N-Methyltransferase (NNMT) in complex with inhibitor LL320 | | Descriptor: | 9-(5-{[(3R)-3-amino-3-carboxypropyl][3-(3-carbamoylphenyl)prop-2-yn-1-yl]amino}-5-deoxy-alpha-D-lyxofuranosyl)-9H-purin-6-amine, NNMT protein | | Authors: | Noinaj, N, Huang, R, Chen, D, Yadav, R. | | Deposit date: | 2019-07-21 | | Release date: | 2019-11-27 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.575 Å) | | Cite: | Novel Propargyl-Linked Bisubstrate Analogues as Tight-Binding Inhibitors for NicotinamideN-Methyltransferase.
J.Med.Chem., 62, 2019
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7SJN
 | | HtrA1:Fab15H6.v4 complex | | Descriptor: | Fab15H6.v4 Heavy Chain, Fab15H6.v4 Light Chain, Serine protease HTRA1 | | Authors: | Gerhardy, S, Green, E, Estevez, A, Arthur, C.P, Ultsch, M, Rohou, A, Kirchhofer, D. | | Deposit date: | 2021-10-18 | | Release date: | 2022-09-07 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Allosteric inhibition of HTRA1 activity by a conformational lock mechanism to treat age-related macular degeneration.
Nat Commun, 13, 2022
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6PYT
 | | CryoEM Structure of Pyocin R2 - precontracted - trunk | | Descriptor: | Pyocin sheath PA0622, Pyocin tube PA0623 | | Authors: | Ge, P, Avaylon, J, Scholl, D, Shneider, M.M, Browning, C, Buth, S.A, Plattner, M, Ding, K, Leiman, P.G, Miller, J.F, Zhou, Z.H. | | Deposit date: | 2019-07-30 | | Release date: | 2020-04-15 | | Last modified: | 2024-03-20 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Action of a minimal contractile bactericidal nanomachine.
Nature, 580, 2020
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6Q7E
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with the NVP-BHG712 derivative ATDL14 | | Descriptor: | 3-[[4-imidazol-1-yl-6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide, Ephrin type-A receptor 2 | | Authors: | Kudlinzki, D, Troester, A, Witt, K, Linhard, V.L, Gande, S.L, Saxena, K, Schwalbe, H. | | Deposit date: | 2018-12-13 | | Release date: | 2020-01-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.059 Å) | | Cite: | Effects of NVP-BHG712 chemical modifications on EPHA2 binding and affinity
To Be Published
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4K7H
 | | Major capsid protein P1 of the Pseudomonas phage phi6 | | Descriptor: | Major inner protein P1 | | Authors: | Boura, E, Nemecek, D, Plevka, P, Steven, C.A, Hurley, J.H. | | Deposit date: | 2013-04-17 | | Release date: | 2013-08-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.5964 Å) | | Cite: | Subunit Folds and Maturation Pathway of a dsRNA Virus Capsid.
Structure, 21, 2013
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7SFM
 | | Mycobacterium tuberculosis Hip1 crystal structure | | Descriptor: | ACETATE ION, GLYCEROL, Hip1 | | Authors: | Ostrov, D.A, Li, D. | | Deposit date: | 2021-10-04 | | Release date: | 2022-08-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.149 Å) | | Cite: | 2.1 angstrom crystal structure of the Mycobacterium tuberculosis serine hydrolase, Hip1, in its anhydro-form (Anhydrohip1).
Biochem.Biophys.Res.Commun., 630, 2022
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4KBF
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6Q9V
 | | MSRB3 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Methionine-R-sulfoxide reductase B3, SULFATE ION, ... | | Authors: | Javitt, G, Fass, D. | | Deposit date: | 2018-12-18 | | Release date: | 2020-01-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure and Electron-Transfer Pathway of the Human Methionine Sulfoxide Reductase MsrB3.
Antioxid.Redox Signal., 33, 2020
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6QA3
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, PYRAZOLE, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-18 | | Release date: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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1BTI
 | | CREVICE-FORMING MUTANTS IN THE RIGID CORE OF BOVINE PANCREATIC TRYPSIN INHIBITOR: CRYSTAL STRUCTURES OF F22A, Y23A, N43G, AND F45A | | Descriptor: | BOVINE PANCREATIC TRYPSIN INHIBITOR | | Authors: | Housset, D, Tao, F, Kim, K.-S, Fuchs, J, Woodward, C, Wlodawer, A. | | Deposit date: | 1991-07-11 | | Release date: | 1993-10-31 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crevice-forming mutants in the rigid core of bovine pancreatic trypsin inhibitor: crystal structures of F22A, Y23A, N43G, and F45A.
Protein Sci., 2, 1993
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6QAD
 | | Human Butyrylcholinesterase in complex with ((S)-2-(butylamino)-N-(2-(4-(dimethylamino)cyclohexyl)ethyl)-3-(1H-indol-3-yl)propanamide | | Descriptor: | (2~{S})-2-(butylamino)-~{N}-[2-[4-(dimethylamino)cyclohexyl]ethyl]-3-(1~{H}-indol-3-yl)propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brazzolotto, X, Nachon, F, Harst, M, Knez, D, Gobec, S. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.497 Å) | | Cite: | Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Chem.Commun.(Camb.), 55, 2019
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6QAK
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7SJO
 | | HtrA1S328A:Fab15H6.v4 complex | | Descriptor: | Fab15H6.v4 Heavy Chain, Fab15H6.v4 Light Chain, Serine protease HTRA1 | | Authors: | Gerhardy, S, Green, E, Estevez, A, Arthur, C.P, Ultsch, M, Rohou, A, Kirchhofer, D. | | Deposit date: | 2021-10-18 | | Release date: | 2022-09-07 | | Last modified: | 2022-09-21 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Allosteric inhibition of HTRA1 activity by a conformational lock mechanism to treat age-related macular degeneration.
Nat Commun, 13, 2022
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6PY9
 | | Crystal structure of red kidney bean purple acid phosphatase in complex with adenosine diphosphate metavanadate | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ADP METAVANADATE, ... | | Authors: | Feder, D, Schenk, G, Guddat, L.W, McGeary, R.P, Mitic, N, Furtado, A, Schulz, B.L, Henry, R.J, Schmidt, S. | | Deposit date: | 2019-07-29 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural elements that modulate the substrate specificity of plant purple acid phosphatases: Avenues for improved phosphorus acquisition in crops.
Plant Sci., 294, 2020
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1BPT
 | | CREVICE-FORMING MUTANTS OF BPTI: CRYSTAL STRUCTURES OF F22A, Y23A, N43G, AND F45A | | Descriptor: | BOVINE PANCREATIC TRYPSIN INHIBITOR, PHOSPHATE ION | | Authors: | Housset, D, Wlodawer, A, Tao, F, Fuchs, J, Woodward, C. | | Deposit date: | 1991-12-11 | | Release date: | 1993-01-15 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crevice-forming mutants in the rigid core of bovine pancreatic trypsin inhibitor: crystal structures of F22A, Y23A, N43G, and F45A.
Protein Sci., 2, 1993
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4KIL
 | | 7-(4-fluorophenyl)-3-hydroxyquinolin-2(1H)-one bound to influenza 2009 H1N1 endonuclease | | Descriptor: | 1,2-ETHANEDIOL, 7-(4-fluorophenyl)-3-hydroxyquinolin-2(1H)-one, MANGANESE (II) ION, ... | | Authors: | Bauman, J.D, Patel, D, Das, K, Arnold, E. | | Deposit date: | 2013-05-02 | | Release date: | 2013-05-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | 3-Hydroxyquinolin-2(1H)-ones As Inhibitors of Influenza A Endonuclease.
ACS Med Chem Lett, 4, 2013
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6PZQ
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6Q06
 | | MERS-CoV S structure in complex with 2,3-sialyl-N-acetyl-lactosamine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, FOLIC ACID, ... | | Authors: | Park, Y.J, Walls, A.C, Wang, Z, Sauer, M, Li, W, Tortorici, M.A, Bosch, B.J, DiMaio, F.D, Veesler, D, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2019-08-01 | | Release date: | 2019-12-11 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Structures of MERS-CoV spike glycoprotein in complex with sialoside attachment receptors.
Nat.Struct.Mol.Biol., 26, 2019
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4KOM
 | | The structure of hemagglutinin from avian-origin H7N9 influenza virus in complex with avian receptor analog 3'SLNLN (NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4Glc) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1, Hemagglutinin HA2, ... | | Authors: | Shi, Y, Zhang, W, Wang, F, Qi, J, Song, H, Wu, Y, Gao, F, Zhang, Y, Fan, Z, Gong, W, Wang, D, Shu, Y, Wang, Y, Yan, J, Gao, G.F. | | Deposit date: | 2013-05-12 | | Release date: | 2013-11-06 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.604 Å) | | Cite: | Structures and receptor binding of hemagglutinins from human-infecting H7N9 influenza viruses.
Science, 342, 2013
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