5WKM
 
 | | 2.25 A resolution structure of MERS 3CL protease in complex with piperidine-based peptidomimetic inhibitor 21 | | Descriptor: | (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Orf1a protein | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Rathnayake, A.D, Chang, K.O, Groutas, W.C. | | Deposit date: | 2017-07-25 | | Release date: | 2018-04-04 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element.
Eur J Med Chem, 150, 2018
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5ZA3
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1PSZ
 | | PNEUMOCOCCAL SURFACE ANTIGEN PSAA | | Descriptor: | PROTEIN (SURFACE ANTIGEN PSAA), ZINC ION | | Authors: | Lawrence, M.C, Pilling, P.A, Epa, V.C, Berry, A.M, Ogunniyi, A.D, Paton, J.C. | | Deposit date: | 1998-10-13 | | Release date: | 2000-04-19 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The crystal structure of pneumococcal surface antigen PsaA reveals a metal-binding site and a novel structure for a putative ABC-type binding protein.
Structure, 6, 1998
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1PV0
 | | Structure of the Sda antikinase | | Descriptor: | Sda | | Authors: | Rowland, S.L, Burkholder, W.F, Maciejewski, M.W, Grossman, A.D, King, G.F. | | Deposit date: | 2003-06-26 | | Release date: | 2004-04-13 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Structure and mechanism of Sda: an inhibitor of the histidine kinases that regulate initiation of sporulation in Bacillus subtilis
Mol.Cell, 13, 2004
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1PB1
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1PB3
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1RKD
 | | E. COLI RIBOKINASE COMPLEXED WITH RIBOSE AND ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, PHOSPHATE ION, RIBOKINASE, ... | | Authors: | Sigrell, J.A, Cameron, A.D, Jones, T.A, Mowbray, S.L. | | Deposit date: | 1997-11-29 | | Release date: | 1998-03-04 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Structure of Escherichia coli ribokinase in complex with ribose and dinucleotide determined to 1.8 A resolution: insights into a new family of kinase structures.
Structure, 6, 1998
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8OSQ
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8P91
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8P9M
 | | Hexameric Hfq from Chromobacterium haemolyticum | | Descriptor: | GLYCEROL, RNA-binding protein Hfq | | Authors: | Nikulin, A.D, Lekontseva, N.V. | | Deposit date: | 2023-06-06 | | Release date: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Structure of the Hfq Protein from Chromobacterium haemolyticum Revealed a New Variant of Regulation of RNA Binding with the Protein
Crystallography Reports, 68, 2023
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8QAQ
 | | Conformations of macrocyclic peptides sampled by exact NOEs: models for cell-permeability. Conformation 1 of omphalotin A in apolar solvents. | | Descriptor: | TRP-MVA-ILE-MVA-MVA-SAR-MVA-IML-SAR-VAL-IML-SAR | | Authors: | Ruedisser, S.H, Matabaro, E, Sonderegger, L, Guentert, P, Kuenzler, M, Gossert, A.D. | | Deposit date: | 2023-08-23 | | Release date: | 2023-12-06 | | Last modified: | 2024-11-13 | | Method: | SOLUTION NMR | | Cite: | Conformations of Macrocyclic Peptides Sampled by Nuclear Magnetic Resonance: Models for Cell-Permeability.
J.Am.Chem.Soc., 145, 2023
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8Q7J
 | | Conformations of macrocyclic peptides sampled by exact NOEs: models for cell-permeability | | Descriptor: | CYCLOSPORIN A | | Authors: | Ruedisser, S.H, Matabaro, E, Sonderegger, L, Guentert, P, Kuenzler, M, Gossert, A.D. | | Deposit date: | 2023-08-16 | | Release date: | 2023-12-06 | | Last modified: | 2024-01-03 | | Method: | SOLUTION NMR | | Cite: | Conformations of Macrocyclic Peptides Sampled by Nuclear Magnetic Resonance: Models for Cell-Permeability.
J.Am.Chem.Soc., 145, 2023
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8QAS
 | | Conformations of macrocyclic peptides sampled by exact NOEs: models for cell-permeability. NMR structure of Omphalotin A in methanol / water indoleOut conformation. | | Descriptor: | TRP-MVA-ILE-MVA-MVA-SAR-MVA-IML-SAR-VAL-IML-SAR | | Authors: | Ruedisser, S.H, Matabaro, E, Sonderegger, L, Guentert, P, Kuenzler, M, Gossert, A.D. | | Deposit date: | 2023-08-23 | | Release date: | 2023-12-06 | | Last modified: | 2024-11-13 | | Method: | SOLUTION NMR | | Cite: | Conformations of Macrocyclic Peptides Sampled by Nuclear Magnetic Resonance: Models for Cell-Permeability.
J.Am.Chem.Soc., 145, 2023
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8QBP
 | | Conformations of macrocyclic peptides sampled by exact NOEs: models for cell-permeability. NMR structure of Omphalotin A in methanol / water indoleOut conformation. | | Descriptor: | TRP-MVA-ILE-MVA-MVA-SAR-MVA-IML-SAR-VAL-IML-SAR | | Authors: | Ruedisser, S.H, Matabaro, E, Sonderegger, L, Guentert, P, Kuenzler, M, Gossert, A.D. | | Deposit date: | 2023-08-25 | | Release date: | 2023-12-13 | | Last modified: | 2024-11-06 | | Method: | SOLUTION NMR | | Cite: | Conformations of Macrocyclic Peptides Sampled by Nuclear Magnetic Resonance: Models for Cell-Permeability.
J.Am.Chem.Soc., 145, 2023
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8QSO
 | | Crystal structure of human Mcl-1 in complex with compound 1 | | Descriptor: | (13S,16R,19S)-16-benzyl-43-ethoxy-N-methyl-7,11,14,17-tetraoxo-13-phenyl-5-oxa-2,8,12,15,18-pentaaza-1(1,4),4(1,2)-dibenzena-9(1,4)-cyclohexanacycloicosaphane-19-carboxamide, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Hekking, K.F.W, Gremmen, S, Maroto, S, Keefe, A.D, Zhang, Y. | | Deposit date: | 2023-10-10 | | Release date: | 2024-02-14 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.106 Å) | | Cite: | Development of Potent Mcl-1 Inhibitors: Structural Investigations on Macrocycles Originating from a DNA-Encoded Chemical Library Screen.
J.Med.Chem., 67, 2024
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8QVN
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5DQC
 | | Co-crystal of BACE1 with compound 0211 | | Descriptor: | Beta-secretase 1, N-[(2S,3R)-3-hydroxy-4-({(2S,3S)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | | Authors: | Ghosh, A.K, Bhavanam, S.R, Yen, T.-C, Cardenas, E.L, Rao, K.V, Downs, D, Huang, X, Tang, J, Mescar, A.D. | | Deposit date: | 2015-09-14 | | Release date: | 2016-02-17 | | Last modified: | 2016-07-13 | | Method: | X-RAY DIFFRACTION (2.4651 Å) | | Cite: | Design of Potent and Highly Selective Inhibitors for Human beta-Secretase 2 (Memapsin 1), a Target for Type 2 Diabetes.
Chem Sci, 7, 2016
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6NV9
 | | BACE1 in complex with a macrocyclic inhibitor | | Descriptor: | (3S)-3-hydroxy-N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide, Beta-secretase 1, SULFATE ION | | Authors: | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | | Deposit date: | 2019-02-04 | | Release date: | 2019-10-09 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors.
Biochemistry, 58, 2019
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6NW3
 | | BACE1 in complex with a macrocyclic inhibitor | | Descriptor: | Beta-secretase 1, N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide, SULFATE ION | | Authors: | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | | Deposit date: | 2019-02-05 | | Release date: | 2019-10-09 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.352 Å) | | Cite: | Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors.
Biochemistry, 58, 2019
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6NOZ
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6NBF
 | | Cryo-EM structure of parathyroid hormone receptor type 1 in complex with a long-acting parathyroid hormone analog and G protein | | Descriptor: | CHOLESTEROL, Gs protein alpha subunit, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Zhao, L.-H, Ma, S, Sutkeviciute, I, Shen, D.-D, Zhou, X.E, de Waal, P.P, Li, C.-Y, Kang, Y, Clark, L.J, Jean-Alphonse, F.G, White, A.D, Xiao, K, Yang, D, Jiang, Y, Watanabe, T, Gardella, T.J, Melcher, K, Wang, M.-W, Vilardaga, J.-P, Xu, H.E, Zhang, Y. | | Deposit date: | 2018-12-07 | | Release date: | 2019-04-17 | | Last modified: | 2024-10-30 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structure and dynamics of the active human parathyroid hormone receptor-1.
Science, 364, 2019
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6O5Z
 | | Crystal Structure of the human MLKL pseudokinase domain bound to compound 2 | | Descriptor: | 1,2-ETHANEDIOL, 1-[2-fluoranyl-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]urea, Mixed lineage kinase domain-like protein | | Authors: | Cowan, A.D, Murphy, J.M, Pierotti, C.L, Lessene, G.L, Czabotar, P.E. | | Deposit date: | 2019-03-04 | | Release date: | 2020-09-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.285 Å) | | Cite: | Potent Inhibition of Necroptosis by Simultaneously Targeting Multiple Effectors of the Pathway.
Acs Chem.Biol., 15, 2020
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7MSF
 | | MS2 PROTEIN CAPSID/RNA COMPLEX | | Descriptor: | 5'-R(*UP*CP*GP*CP*CP*AP*AP*CP*AP*GP*GP*CP*GP*G)-3', MS2 PROTEIN CAPSID | | Authors: | Rowsell, S, Stonehouse, N.J, Convery, M.A, Adams, C.J, Ellington, A.D, Hirao, I, Peabody, D.S, Stockley, P.G, Phillips, S.E.V. | | Deposit date: | 1998-05-20 | | Release date: | 1998-11-11 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structures of a series of RNA aptamers complexed to the same protein target.
Nat.Struct.Biol., 5, 1998
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1UJZ
 | | Crystal structure of the E7_C/Im7_C complex; a computationally designed interface between the colicin E7 DNase and the Im7 Immunity protein | | Descriptor: | Designed Colicin E7 DNase, Designed Colicin E7 immunity protein | | Authors: | Kortemme, T, Joachimiak, L.A, Bullock, A.N, Schuler, A.D, Stoddard, B.L, Baker, D. | | Deposit date: | 2003-08-13 | | Release date: | 2004-04-06 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Computational redesign of protein-protein interaction specificity
NAT.STRUCT.MOL.BIOL., 11, 2004
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6NV7
 | | BACE1 in complex with a macrocyclic inhibitor | | Descriptor: | (E)-N-(2-methylpropylidene)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-D-threoninamide, Beta-secretase 1 | | Authors: | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | | Deposit date: | 2019-02-04 | | Release date: | 2019-10-09 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.132 Å) | | Cite: | Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors.
Biochemistry, 58, 2019
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