7OP6
 
 | | Bacteroides thetaiotaomicron mannosidase GH2 with beta-manno-configured cyclophellitol aziridine | | Descriptor: | (1~{R},2~{R},3~{S},4~{R},5~{R},6~{R})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol, 1,2-ETHANEDIOL, BROMIDE ION, ... | | Authors: | McGregor, N.G.S, Beenakker, T.J.M, Kuo, C, Wong, C, Offen, W.A, Armstrong, Z, Codee, J.D.C, Aerts, J.M.F.G, Florea, B.I, Overkleeft, H.S, Davies, G.J. | | Deposit date: | 2021-05-29 | | Release date: | 2022-05-18 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Synthesis of broad-specificity activity-based probes for exo -beta-mannosidases.
Org.Biomol.Chem., 20, 2022
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1TNI
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7ML8
 | | The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ001023038 | | Descriptor: | 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-phenyl-1,6-dihydropyrimidine-4-carboxamide, GLUTAMIC ACID, Hexa Vinylpyrrolidone K15, ... | | Authors: | Cuypers, M.G, Slavish, P.J, Yun, M.K, Dubois, R, Rankovic, Z, White, S.W. | | Deposit date: | 2021-04-27 | | Release date: | 2021-10-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with St Jude compound AC067-19
To Be Published
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5JQH
 | | Structure of beta2 adrenoceptor bound to carazolol and inactive-state stabilizing nanobody, Nb60 | | Descriptor: | (2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol, CHOLESTEROL, Endolysin,Beta-2 adrenergic receptor, ... | | Authors: | Staus, D.P, Strachan, R.T, Manglik, A, Pani, B, Kahsai, A.W, Kim, T.H, Wingler, L.M, Ahn, S, Chatterjee, A, Masoudi, A, Kruse, A.C, Pardon, E, Steyaert, J, Weis, W.I, Prosser, R.S, Kobilka, B.K, Costa, T, Lefkowitz, R.J. | | Deposit date: | 2016-05-05 | | Release date: | 2016-07-13 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Allosteric nanobodies reveal the dynamic range and diverse mechanisms of G-protein-coupled receptor activation.
Nature, 535, 2016
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8TMT
 | | Crystal structure of KPC-44 carbapenemase in complex with vaborbactam | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, LITHIUM ION, ... | | Authors: | Sun, Z, Palzkill, T, Hu, L, Neetu, N, Lin, H, Sankaran, B, Wang, J, Prasad, B. | | Deposit date: | 2023-07-30 | | Release date: | 2023-12-06 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Klebsiella pneumoniae carbapenemase variant 44 acquires ceftazidime-avibactam resistance by altering the conformation of active-site loops.
J.Biol.Chem., 300, 2023
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6GZC
 | | heterotetrameric katanin p60:p80 complex | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Katanin p60 ATPase-containing subunit A1, ... | | Authors: | Faltova, L, Jiang, K, Frey, D, Wu, Y, Capitani, G, Prota, A.E, Akhmanova, A, Steinmetz, M.O, Kammerer, R.A. | | Deposit date: | 2018-07-03 | | Release date: | 2019-08-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structure of a Heterotetrameric Katanin p60:p80 Complex.
Structure, 27, 2019
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9N67
 | | Crystal structure of dihydroorotate dehydrogenase from Leishmania braziliensis in complex with orotate | | Descriptor: | Dihydroorotate dehydrogenase, FLAVIN MONONUCLEOTIDE, GLYCEROL, ... | | Authors: | Froes, T.Q, Vaidergorn, M.M, Emery, F.S, Nonato, M.C. | | Deposit date: | 2025-02-05 | | Release date: | 2025-07-23 | | Last modified: | 2025-10-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Barbituric Acid Derivatives as Covalent Inhibitors of Leishmania braziliensis Dihydroorotate Dehydrogenase.
J.Med.Chem., 68, 2025
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9MVQ
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) variant Q192T in Complex with Inhibitor AVI-4303 | | Descriptor: | (3M,5P,6M)-5-(1H-1,2,3-benzotriazol-1-yl)-6-(3-chlorophenyl)-3-(isoquinolin-4-yl)pyrimidine-2,4(1H,3H)-dione, 1,2-ETHANEDIOL, 3C-like proteinase nsp5, ... | | Authors: | Diallo, A, Gumpena, R, Partridge, J, Verba, K. | | Deposit date: | 2025-01-15 | | Release date: | 2025-07-23 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Structure-based discovery of highly bioavailable, covalent, broad-spectrum coronavirus M Pro inhibitors with potent in vivo efficacy.
Sci Adv, 11, 2025
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8YZW
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7P41
 | | Crystal Structure of human mARC1 A165T Variant | | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, Mitochondrial amidoxime-reducing component 1,Endolysin,Mitochondrial amidoxime-reducing component 1, ... | | Authors: | Struwe, M.A, Scheidig, A.J. | | Deposit date: | 2021-07-09 | | Release date: | 2021-08-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Letter to the editor: The clinically relevant MTARC1 p.Ala165Thr variant impacts neither the fold nor active site architecture of the human mARC1 protein.
Hepatol Commun, 6, 2022
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7MPF
 | | The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000986436 | | Descriptor: | 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | | Authors: | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | | Deposit date: | 2021-05-04 | | Release date: | 2022-05-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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5MTR
 | | Crystal structure of M. tuberculosis InhA inhibited by PT512 | | Descriptor: | 2-[4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile, CHLORIDE ION, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | | Authors: | Eltschkner, S, Pschibul, A, Spagnuolo, L.A, Yu, W, Tonge, P.J, Kisker, C. | | Deposit date: | 2017-01-10 | | Release date: | 2017-02-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Evaluating the Contribution of Transition-State Destabilization to Changes in the Residence Time of Triazole-Based InhA Inhibitors.
J. Am. Chem. Soc., 139, 2017
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8Z4W
 | | Crystal structures of SARS-CoV-2 papain-like protease in complex with covalent inhibitors | | Descriptor: | 1-[4-[[[4-(isoquinolin-5-ylamino)-6-(methylamino)-1,3,5-triazin-2-yl]amino]methyl]piperidin-1-yl]ethanone, GLYCEROL, Non-structural protein 3, ... | | Authors: | Hu, H.C, Xu, Y.C. | | Deposit date: | 2024-04-17 | | Release date: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Covalent DNA-Encoded Library Workflow Drives Discovery of SARS-CoV-2 Nonstructural Protein Inhibitors.
J.Am.Chem.Soc., 146, 2024
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8RG4
 | | Crystal structure of PbFucA from Planctomycetes bacterium K23_9 in P 21 21 21 | | Descriptor: | 1,2-ETHANEDIOL, Glycoside-hydrolase family GH114 TIM-barrel domain-containing protein | | Authors: | Perez-Cruz, C, Moraleda-Montoya, A, Liebana, R, Lorizate, M, Arrizabalaga, U, Garcia-Alija, M, Terrones, O, Contreras, F.X, Guerin, M.E, Trastoy, B, Alonso-Saez, L. | | Deposit date: | 2023-12-13 | | Release date: | 2025-01-01 | | Last modified: | 2025-01-08 | | Method: | X-RAY DIFFRACTION (1.404 Å) | | Cite: | Mechanisms of recalcitrant fucoidan breakdown in marine Planctomycetota.
Nat Commun, 15, 2024
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1DRS
 | | THREE-DIMENSIONAL STRUCTURE OF THE RGD-CONTAINING NEUROTOXIN HOMOLOGUE, DENDROASPIN | | Descriptor: | DENDROASPIN | | Authors: | Sutcliffe, M.J, Jaseja, M, Hyde, E.I, Lu, X, Williams, J.A. | | Deposit date: | 1994-09-29 | | Release date: | 1994-12-20 | | Last modified: | 2024-10-30 | | Method: | SOLUTION NMR | | Cite: | Three-dimensional structure of the RGD-containing neurotoxin homologue dendroaspin.
Nat.Struct.Biol., 1, 1994
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7MY5
 | | The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000988503 | | Descriptor: | 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | | Authors: | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | | Deposit date: | 2021-05-20 | | Release date: | 2022-05-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000988503
To Be Published
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8WJC
 | | Structure of AcrIIA7 complexed with 3'3'-cGAMP | | Descriptor: | 2-amino-9-[(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6-one, Inhibitor of Type II CRISPR-Cas system | | Authors: | Xiao, Y, Feng, Y. | | Deposit date: | 2023-09-25 | | Release date: | 2024-09-25 | | Last modified: | 2024-12-04 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Single phage proteins sequester signals from TIR and cGAS-like enzymes.
Nature, 635, 2024
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7QUY
 | | Alcohol Dehydrogenase from Thauera aromatica complexed with NADH | | Descriptor: | 6-hydroxycyclohex-1-ene-1-carbonyl-CoA dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SULFATE ION, ... | | Authors: | Petchey, M.L, Stark, F, Ansorge-Schumacher, M, Grogan, G. | | Deposit date: | 2022-01-19 | | Release date: | 2022-08-17 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Advanced Insights into Catalytic and Structural Features of the Zinc-Dependent Alcohol Dehydrogenase from Thauera aromatica.
Chembiochem, 23, 2022
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5MPK
 | | Crystal structure of CREBBP bromodomain complexed with DK19 | | Descriptor: | CREB-binding protein, ~{N}-(5-ethanoyl-2-ethoxy-phenyl)-3-(2~{H}-1,2,3,4-tetrazol-5-yl)-5-(1,3-thiazol-4-yl)benzamide | | Authors: | Zhu, J, Caflisch, A. | | Deposit date: | 2016-12-16 | | Release date: | 2018-01-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules.
ACS Med Chem Lett, 9, 2018
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9I12
 | | Human protein kinase CK2 alpha in complex with TN17 | | Descriptor: | (2~{Z},5~{Z})-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one, Casein kinase II subunit alpha, SULFATE ION | | Authors: | Dalle Vedove, A, Cazzanelli, G, Lolli, G. | | Deposit date: | 2025-01-15 | | Release date: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Switching off CK2-mediated activation of survivin offers new therapeutic opportunities in neuroblastoma
To Be Published
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8TLV
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8TLW
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6NWD
 | | X-ray Crystallographic structure of Gloeobacter rhodopsin | | Descriptor: | 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, DECANE, DODECANE, ... | | Authors: | Ernst, O.P, Morizumi, T, Ou, W.L. | | Deposit date: | 2019-02-06 | | Release date: | 2019-08-14 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | X-ray Crystallographic Structure and Oligomerization of Gloeobacter Rhodopsin.
Sci Rep, 9, 2019
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6QST
 | | Structure of CREBBP bromodomain with compound 2 bound | | Descriptor: | CREB-binding protein, ~{N}-[3-(3-azanyl-5-methyl-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide | | Authors: | Zhu, J, Sledz, P, Caflisch, A. | | Deposit date: | 2019-02-22 | | Release date: | 2020-03-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of CREBBP bromodomain with compound 2 bound
To Be Published
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8WPN
 | | Cryo-EM structure of the human TRPC4 in lipid nanodiscs | | Descriptor: | 2-(HEXADECANOYLOXY)-1-[(PHOSPHONOOXY)METHYL]ETHYL HEXADECANOATE, CALCIUM ION, CHOLESTEROL HEMISUCCINATE, ... | | Authors: | Won, J, Jeong, H, Lee, H.H. | | Deposit date: | 2023-10-10 | | Release date: | 2024-10-16 | | Last modified: | 2025-03-05 | | Method: | ELECTRON MICROSCOPY (2.82 Å) | | Cite: | Cryo-EM structure of the heteromeric TRPC1/TRPC4 channel.
Nat.Struct.Mol.Biol., 32, 2025
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