6FPV
 
 | | A llama-derived JBP1-targeting nanobody | | Descriptor: | GLYCEROL, Nanobody | | Authors: | van Beusekom, B, Adamopoulos, A, Heidebrecht, T, Joosten, R.P, Perrakis, A. | | Deposit date: | 2018-02-12 | | Release date: | 2018-10-31 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Characterization and structure determination of a llama-derived nanobody targeting the J-base binding protein 1.
Acta Crystallogr F Struct Biol Commun, 74, 2018
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6S4P
 | | The crystal structure of glycogen phosphorylase in complex with 13 | | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1,3-thiazol-2-yl)oxane-3,4,5-triol, Glycogen phosphorylase, muscle form, ... | | Authors: | Kyriakis, E, Solovou, T.G.A, Papaioannou, O.S.E, Skamnaki, V.T, Leonidas, D.D. | | Deposit date: | 2019-06-28 | | Release date: | 2020-02-19 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | The architecture of hydrogen and sulfur sigma-hole interactions explain differences in the inhibitory potency of C-beta-d-glucopyranosyl thiazoles, imidazoles and an N-beta-d glucopyranosyl tetrazole for human liver glycogen phosphorylase and offer new insights to structure-based design.
Bioorg.Med.Chem., 28, 2020
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6RCH
 | | Crystal structure of Casein kinase I isoform delta (CK1 delta) complexed with SR4133 inhibitor | | Descriptor: | 1,2-ETHANEDIOL, Casein kinase I isoform delta, SODIUM ION, ... | | Authors: | Chaikuad, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Roush, W.R, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2019-04-11 | | Release date: | 2020-03-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Crystal structure of Casein kinase I isoform delta (CK1 delta) complexed with SR4133 inhibitor
To Be Published
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6GLI
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6RDB
 | | CryoEM structure of Polytomella F-ATP synthase, Primary rotary state 1, focussed refinement of F1 head and rotor | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase gamma chain, ... | | Authors: | Murphy, B.J, Klusch, N, Yildiz, O, Kuhlbrandt, W. | | Deposit date: | 2019-04-12 | | Release date: | 2019-07-03 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Rotary substates of mitochondrial ATP synthase reveal the basis of flexible F 1 -F o coupling.
Science, 364, 2019
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6GLN
 | | Crystal structure of hMTH1 N33A in complex with TH scaffold 1 in the absence of acetate | | Descriptor: | 4-phenylpyrimidin-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | | Authors: | Eberle, S.A, Wiedmer, L, Sledz, P, Caflisch, A. | | Deposit date: | 2018-05-23 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.401 Å) | | Cite: | hMTH1 N33A in complex with TH scaffold 1
To Be Published
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8I3O
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8TOV
 | | HIV-CA Disulfide linked Hexamer bound to Quinazolin-4-one Scaffold inhibitor | | Descriptor: | 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-{3-[4-(morpholine-4-sulfonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}ethyl]acetamide, Matrix protein p17 | | Authors: | Goldstone, D.C, Barnett, M.J, Taka, J.R.H. | | Deposit date: | 2023-08-04 | | Release date: | 2023-12-20 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery, Crystallographic Studies, and Mechanistic Investigations of Novel Phenylalanine Derivatives Bearing a Quinazolin-4-one Scaffold as Potent HIV Capsid Modulators.
J.Med.Chem., 66, 2023
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7SIU
 | | Crystal structure of HPK1 (MAP4K1) complex with inhibitor A-745 | | Descriptor: | 6-[(5R)-5-benzamidocyclohex-1-en-1-yl]-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1, SULFATE ION | | Authors: | Longenecker, K.L, Korepanova, A, Qiu, W. | | Deposit date: | 2021-10-14 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.786 Å) | | Cite: | The HPK1 Inhibitor A-745 Verifies the Potential of Modulating T Cell Kinase Signaling for Immunotherapy.
Acs Chem.Biol., 17, 2022
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6FZH
 | | Crystal structure of a streptococcal dehydrogenase at 1.5 Angstroem resolution | | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, Glyceraldehyde-3-phosphate dehydrogenase, ... | | Authors: | Gomez, S, Querol-Garcia, J, Sanchez-Barron, G, Subias, M, Gonzalez-Alsina, A, Melchor-Tafur, C, Franco-Hidalgo, V, Alberti, S, Rodriguez de Cordoba, S, Fernandez, F.J, Vega, M.C. | | Deposit date: | 2018-03-14 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The Antimicrobials Anacardic Acid and Curcumin Are Not-Competitive Inhibitors of Gram-Positive Bacterial Pathogenic Glyceraldehyde-3-Phosphate Dehydrogenase by a Mechanism Unrelated to Human C5a Anaphylatoxin Binding.
Front Microbiol, 10, 2019
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1Y8D
 | | Dimeric parallel-stranded tetraplex with 3+1 5' G-tetrad interface, single-residue chain reversal loops and GAG triad in the context of A(GGGG) pentad | | Descriptor: | 5'-D(*GP*GP*GP*GP*TP*GP*GP*GP*AP*GP*GP*AP*GP*GP*GP*T)-3' | | Authors: | Phan, A.T, Kuryavyi, V.V, Ma, J.-B, Faure, A, Andreola, M.-L, Patel, D.J. | | Deposit date: | 2004-12-11 | | Release date: | 2005-02-01 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | An interlocked dimeric parallel-stranded DNA quadruplex: A potent inhibitor of HIV-1 integrase
Proc.Natl.Acad.Sci.USA, 102, 2005
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7C5C
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6T2W
 | | Crystal structure of the CSF1R kinase domain with a dihydropurinone inhibitor (compound 4) | | Descriptor: | 2-[(4-methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one, Macrophage colony-stimulating factor 1 receptor, SULFATE ION | | Authors: | Schimpl, M, Goldberg, F.W, Finlay, M.R.V, Ting, A.K.T, Beattie, D, Lamont, G.M, Fallan, C, Wrigley, G.L, Howard, M.R, Williamson, B, Davies, B.R, Cadogan, E.B, Ramos-Montoya, A, Dean, E. | | Deposit date: | 2019-10-09 | | Release date: | 2020-01-01 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The Discovery of 7-Methyl-2-[(7-methyl[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one (AZD7648), a Potent and Selective DNA-Dependent Protein Kinase (DNA-PK) Inhibitor.
J.Med.Chem., 63, 2020
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6GLV
 | | Crystal structure of hMTH1 D120N in complex with TH scaffold 1 in the absence of acetate | | Descriptor: | 4-phenylpyrimidin-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | | Authors: | Eberle, S.A, Wiedmer, L, Sledz, P, Caflisch, A. | | Deposit date: | 2018-05-23 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.601 Å) | | Cite: | hMTH1 D120N in complex with TH scaffold 1
To Be Published
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8P57
 | | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 75 micromolar X77. | | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | Costanzi, E, Demitri, N, Storici, P. | | Deposit date: | 2023-05-23 | | Release date: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease.
J.Chem.Inf.Model., 64, 2024
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8XNK
 | | Cryo-EM structure of SARS-CoV-2 Omicron HV.1 spike protein(6P) in complex with human ACE2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, Spike glycoprotein, ... | | Authors: | Li, L.J, Gu, Y.H, Shi, K.Y, Qi, J.X, Gao, G.F. | | Deposit date: | 2023-12-30 | | Release date: | 2024-07-03 | | Last modified: | 2024-11-27 | | Method: | ELECTRON MICROSCOPY (2.78 Å) | | Cite: | Spike structures, receptor binding, and immune escape of recently circulating SARS-CoV-2 Omicron BA.2.86, JN.1, EG.5, EG.5.1, and HV.1 sub-variants.
Structure, 32, 2024
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8P55
 | | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 75 micromolar MG-132. | | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | Costanzi, E, Demitri, N, Storici, P. | | Deposit date: | 2023-05-23 | | Release date: | 2024-05-01 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease.
J.Chem.Inf.Model., 64, 2024
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8P5A
 | | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 millimolar X77 enantiomer R. | | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | Costanzi, E, Demitri, N, Storici, P. | | Deposit date: | 2023-05-23 | | Release date: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease.
J.Chem.Inf.Model., 64, 2024
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8XMT
 | | Cryo-EM structure of SARS-CoV-2 Omicron EG.5.1 spike protein(6P), RBD-closed state | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | | Authors: | Li, L.J, Gu, Y.H, Shi, K.Y, Qi, J.X, Gao, G.F. | | Deposit date: | 2023-12-28 | | Release date: | 2024-07-03 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (3.31 Å) | | Cite: | Spike structures, receptor binding, and immune escape of recently circulating SARS-CoV-2 Omicron BA.2.86, JN.1, EG.5, EG.5.1, and HV.1 sub-variants.
Structure, 32, 2024
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5ECD
 | | Structure of the Shigella flexneri VapC mutant D98N crystal form 1 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, tRNA(fMet)-specific endonuclease VapC | | Authors: | Xu, K. | | Deposit date: | 2015-10-20 | | Release date: | 2016-02-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural analysis of the active site architecture of the VapC toxin from Shigella flexneri.
Proteins, 84, 2016
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8XN5
 | | Cryo-EM structure of SARS-CoV-2 Omicron EG.5.1 spike protein(6P) in complex with human ACE2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, Spike glycoprotein, ... | | Authors: | Li, L.J, Gu, Y.H, Shi, K.Y, Qi, J.X, Gao, G.F. | | Deposit date: | 2023-12-29 | | Release date: | 2024-07-03 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (2.87 Å) | | Cite: | Spike structures, receptor binding, and immune escape of recently circulating SARS-CoV-2 Omicron BA.2.86, JN.1, EG.5, EG.5.1, and HV.1 sub-variants.
Structure, 32, 2024
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8XMG
 | | Cryo-EM structure of SARS-CoV-2 Omicron HV.1 spike protein(6P), RBD-closed state | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | | Authors: | Li, L.J, Gu, Y.H, Shi, K.Y, Qi, J.X, Gao, G.F. | | Deposit date: | 2023-12-27 | | Release date: | 2024-07-03 | | Last modified: | 2024-11-27 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Spike structures, receptor binding, and immune escape of recently circulating SARS-CoV-2 Omicron BA.2.86, JN.1, EG.5, EG.5.1, and HV.1 sub-variants.
Structure, 32, 2024
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8XN3
 | | SARS-CoV-2 Omicron HV.1 RBD in complex with human ACE2 (local refinement from the spike protein) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, Spike protein S1, ... | | Authors: | Li, L.J, Gu, Y.H, Shi, K.Y, Qi, J.X, Gao, G.F. | | Deposit date: | 2023-12-28 | | Release date: | 2024-07-03 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (2.64 Å) | | Cite: | Spike structures, receptor binding, and immune escape of recently circulating SARS-CoV-2 Omicron BA.2.86, JN.1, EG.5, EG.5.1, and HV.1 sub-variants.
Structure, 32, 2024
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7S4K
 | | CryoEM structure of Methylococcus capsulatus (Bath) pMMO in a native lipid nanodisc at 2.34 Angstrom resolution | | Descriptor: | 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-dihexanoyl-sn-glycero-3-phosphocholine, Ammonia monooxygenase/methane monooxygenase, ... | | Authors: | Koo, C.W, Rosenzweig, A.C. | | Deposit date: | 2021-09-09 | | Release date: | 2022-03-30 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (2.36 Å) | | Cite: | Recovery of particulate methane monooxygenase structure and activity in a lipid bilayer.
Science, 375, 2022
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8BW6
 | | Titin FnIII-domain I110 (I/A6) from the MIR region | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Mayans, O, Fleming, J.R. | | Deposit date: | 2022-12-06 | | Release date: | 2023-02-15 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Immunological and Structural Characterization of Titin Main Immunogenic Region; I110 Domain Is the Target of Titin Antibodies in Myasthenia Gravis.
Biomedicines, 11, 2023
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