6OVH
 
 | | Cryo-EM structure of Bimetallic dodecameric cage design 3 (BMC3) from cytochrome cb562 | | Descriptor: | ACETOHYDROXAMIC ACID, FE (III) ION, HEME C, ... | | Authors: | Golub, E, Subramanian, R.H, Yan, X, Alberstein, R.G, Tezcan, F.A. | | Deposit date: | 2019-05-07 | | Release date: | 2020-01-29 | | Last modified: | 2020-02-19 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Constructing protein polyhedra via orthogonal chemical interactions.
Nature, 578, 2020
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6YME
 | | Crystal structure of serine hydroxymethyltransferase from Aphanothece halophytica in the PLP-internal aldimine state | | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, Serine hydroxymethyltransferase | | Authors: | Ruszkowski, M, Sekula, B, Nogues, I, Tramonti, A, Angelaccio, S, Contestabile, R. | | Deposit date: | 2020-04-08 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structural and kinetic properties of serine hydroxymethyltransferase from the halophytic cyanobacterium Aphanothece halophytica provide a rationale for salt tolerance.
Int.J.Biol.Macromol., 159, 2020
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7BR1
 | | Hydroxynitrile lyase from Parafontaria laminate complexed with benzaldehyde prepared by cocrystallization | | Descriptor: | 1,2-ETHANEDIOL, Hydroxynitrile lyase, THIOCYANATE ION, ... | | Authors: | Nuylert, A, Nakabayashi, M, Yamaguchi, T, Asano, Y. | | Deposit date: | 2020-03-26 | | Release date: | 2021-04-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Hydroxynitrile lyase from Parafonteria laminate complexed with benzaldehyde prepared by cocrystallization
To Be Published
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6MYO
 | | Avian mitochondrial complex II with flutolanyl bound | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, DI(HYDROXYETHYL)ETHER, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Berry, E.A, Huang, L.-S. | | Deposit date: | 2018-11-02 | | Release date: | 2019-11-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystallographic investigation of the ubiquinone binding site of respiratory Complex II and its inhibitors.
Biochim Biophys Acta Proteins Proteom, 1869, 2021
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6OVZ
 | | Crystal structure of the New Delhi metallo-beta-lactamase-1 adduct with a lysine-targeted affinity label | | Descriptor: | Beta-lactamase, CALCIUM ION, ZINC ION, ... | | Authors: | Monzingo, A.F, Fast, W, Thomas, P.W. | | Deposit date: | 2019-05-08 | | Release date: | 2019-06-12 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.017 Å) | | Cite: | A Lysine-Targeted Affinity Label for Serine-beta-Lactamase Also Covalently Modifies New Delhi Metallo-beta-lactamase-1 (NDM-1).
Biochemistry, 58, 2019
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4TV9
 | | Tubulin-PM060184 complex | | Descriptor: | (1Z,4S,6Z)-1-[(N-{(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl}-3-methy l-L-valyl)amino]octa-1,6-dien-4-yl carbamate, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Prota, A.E, Bargsten, K, Diaz, J.F, Marsh, M, Cuevas, C, Liniger, M, Neuhaus, C, Andreu, J.M, Altmann, K.H, Steinmetz, M.O. | | Deposit date: | 2014-06-26 | | Release date: | 2014-08-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A new tubulin-binding site and pharmacophore for microtubule-destabilizing anticancer drugs.
Proc.Natl.Acad.Sci.USA, 111, 2014
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7NEC
 | | ROR(gamma)t ligand binding domain in complex with allosteric ligand FM217 | | Descriptor: | 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-2-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid, Nuclear receptor ROR-gamma | | Authors: | Somsen, B.A, de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | | Deposit date: | 2021-02-03 | | Release date: | 2021-06-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t.
J.Med.Chem., 64, 2021
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6YNW
 | | Cryo-EM structure of Tetrahymena thermophila mitochondrial ATP synthase - central stalk/cring | | Descriptor: | subunit c, subunit delta, subunit epsilon, ... | | Authors: | Kock Flygaard, R, Muhleip, A, Amunts, A. | | Deposit date: | 2020-04-14 | | Release date: | 2020-09-30 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Type III ATP synthase is a symmetry-deviated dimer that induces membrane curvature through tetramerization.
Nat Commun, 11, 2020
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7NP6
 | | ROR(gamma)t ligand binding domain in complex with allosteric ligand FM257 | | Descriptor: | 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrazol-4-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid, Nuclear receptor ROR-gamma | | Authors: | Oerlemans, G.J.M, Somsen, B.A, de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | | Deposit date: | 2021-02-26 | | Release date: | 2021-06-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t.
J.Med.Chem., 64, 2021
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6OXX
 | | HIV-1 Protease NL4-3 WT in Complex with LR2-18 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease NL4-3 | | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.962 Å) | | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
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7ZXA
 | | Crystal structure of human cathepsin L with covalently bound aloxistatin (E-64D) | | Descriptor: | 1,2-ETHANEDIOL, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A. | | Deposit date: | 2022-05-20 | | Release date: | 2023-05-31 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
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8CDM
 | | Plasmodium falciparum Myosin A full-length, post-rigor state complexed to the inhibitor KNX-002 | | Descriptor: | 1,2-ETHANEDIOL, 1-(4-methoxyphenyl)-~{N}-[(3-thiophen-2-yl-1~{H}-pyrazol-4-yl)methyl]cyclopropan-1-amine, Myosin A tail domain interacting protein, ... | | Authors: | Moussaoui, D, Robblee, J.P, Robert-Paganin, J, Auguin, D, Fisher, F, Fagnant, P.M, MacFarlane, J.E, Mueller-Dieckmann, C, Baum, J, Trybus, K.M, Houdusse, A. | | Deposit date: | 2023-01-31 | | Release date: | 2024-02-21 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Mechanism of small molecule inhibition of Plasmodium falciparum myosin A informs antimalarial drug design.
Nat Commun, 14, 2023
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8RIW
 | | T2R-TTL-1-L01 complex | | Descriptor: | (2-methyl-1~{H}-indol-5-yl) 3,4,5-trimethoxybenzenesulfonate, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Prota, A.E.P, Boiarska, Z, Homer, J.A, Steinmetz, M.O, Moses, J.E. | | Deposit date: | 2023-12-19 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Modular synthesis of functional libraries by accelerated SuFEx click chemistry.
Chem Sci, 15, 2024
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5O1I
 | | p53 cancer mutant Y220C in complex with compound MB710 | | Descriptor: | 1,2-ETHANEDIOL, 2-(diethylamino)-6-iodanyl-5-oxidanyl-7-pyrrol-1-yl-1,3-benzothiazole-4-carboxylic acid, Cellular tumor antigen p53, ... | | Authors: | Joerger, A.C, Baud, M.G.J, Bauer, M.R, Fersht, A.R. | | Deposit date: | 2017-05-18 | | Release date: | 2018-05-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Aminobenzothiazole derivatives stabilize the thermolabile p53 cancer mutant Y220C and show anticancer activity in p53-Y220C cell lines.
Eur J Med Chem, 152, 2018
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5O36
 | | Japanese encephalitis virus non-structural protein 1' C-terminal domain | | Descriptor: | Japanese encephalitis virus non-structural protein 1' (NS1'),Japanese encephalitis virus non-structural protein 1' (NS1'), N-PROPANOL, SULFATE ION | | Authors: | Thanalai, P, Wright, G.S.A, Antonyuk, S.V. | | Deposit date: | 2017-05-23 | | Release date: | 2018-01-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural Study of the C-Terminal Domain of Nonstructural Protein 1 from Japanese Encephalitis Virus.
J. Virol., 92, 2018
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6OXQ
 | | HIV-1 Protease NL4-3 WT in Complex with UMass8 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1-benzyl-3-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-2-hydroxypropyl}carbamate, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
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4TZE
 | | Structure of metallo-beta-lactamase | | Descriptor: | Class B carbapenemase NDM-5, ZINC ION | | Authors: | Ferguson, J.A, Makena, A, Brem, J, McDonough, M.A, Schofield, C.J. | | Deposit date: | 2014-07-10 | | Release date: | 2015-07-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.574 Å) | | Cite: | stucuture of metallo-beta-lactamase
To Be Published
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8RIV
 | | T2R-TTL-1-K08 complex | | Descriptor: | (4-fluoranyl-2-methyl-1~{H}-indol-5-yl) 3,4,5-trimethoxybenzenesulfonate, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Boiarska, Z, Homer, J.A, Steinmetz, M.O, Moses, J.E, Prota, A.E.P. | | Deposit date: | 2023-12-19 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Modular synthesis of functional libraries by accelerated SuFEx click chemistry.
Chem Sci, 15, 2024
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6OXV
 | | HIV-1 Protease NL4-3 WT in Complex with LR-85 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(2-ethylbutyl)({4-[(1S)-1-hydroxyethyl]phenyl}sulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease NL4-3 | | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.991 Å) | | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
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6OXY
 | | HIV-1 Protease NL4-3 WT in Complex with LR2-19 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-05-14 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
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5O4A
 | | Human FGF in complex with a covalent inhibitor | | Descriptor: | Fibroblast growth factor receptor 1, GLYCEROL, SULFATE ION, ... | | Authors: | Debreczeni, J, Breed, J, Mukherjee, H, Aquila, B, Kaiser, C, Tentarelli, S, Whitty, A, Grimster, N. | | Deposit date: | 2017-05-26 | | Release date: | 2018-02-07 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | A study of the reactivity of S(VI)-F containing warheads with nucleophilic amino-acid side chains under physiological conditions.
Org. Biomol. Chem., 15, 2017
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6X1T
 | | Structure of pHis Fab (SC50-3) in complex with pHis mimetic peptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kalagiri, R, Stanfield, R.L, Wilson, I.A, Hunter, T. | | Deposit date: | 2020-05-19 | | Release date: | 2021-02-03 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Structural basis for differential recognition of phosphohistidine-containing peptides by 1-pHis and 3-pHis monoclonal antibodies.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7O2W
 | | Structure of the C9orf72-SMCR8 complex | | Descriptor: | Guanine nucleotide exchange protein SMCR8,Guanine nucleotide exchange protein SMCR8,Maltose/maltodextrin-binding periplasmic protein, Ubiquitin-like protein SMT3,Guanine nucleotide exchange C9orf72 | | Authors: | Noerpel, J, Cavadini, S, Schenk, A.D, Graff-Meyer, A, Chao, J, Bhaskar, V. | | Deposit date: | 2021-03-31 | | Release date: | 2021-07-21 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY | | Cite: | Structure of the human C9orf72-SMCR8 complex reveals a multivalent protein interaction architecture.
Plos Biol., 19, 2021
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6ND6
 | | Crystal structure of the Thermus thermophilus 70S ribosome in complex with erythromycin and bound to mRNA and A-, P-, and E-site tRNAs at 2.85A resolution | | Descriptor: | 16S Ribosomal RNA, 23S Ribosomal RNA, 30S ribosomal protein S10, ... | | Authors: | Svetlov, M.S, Plessa, E, Chen, C.-W, Bougas, A, Krokidis, M.G, Dinos, G.P, Polikanov, Y.S. | | Deposit date: | 2018-12-13 | | Release date: | 2019-02-20 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | High-resolution crystal structures of ribosome-bound chloramphenicol and erythromycin provide the ultimate basis for their competition.
RNA, 25, 2019
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5O7K
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