8F0R
 
 | | Structure of VSD4-NaV1.7-NaVPas channel chimera bound to the arylsulfonamide inhibitor GNE-3565 | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-chloro-4-({(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl}amino)-2-fluoro-N-(pyrimidin-4-yl)benzene-1-sulfonamide, ... | | Authors: | Kschonsak, M, Jao, C.C, Arthur, C.P, Rohou, A.L, Bergeron, P, Ortwine, D, McKerall, S.J, Hackos, D.H, Deng, L, Chen, J, Sutherlin, D, Dragovich, P.S, Volgraf, M, Wright, M.R, Payandeh, J, Ciferri, C, Tellis, J.C. | | Deposit date: | 2022-11-03 | | Release date: | 2023-04-12 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Cryo-EM reveals an unprecedented binding site for Na V 1.7 inhibitors enabling rational design of potent hybrid inhibitors.
Elife, 12, 2023
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8F0P
 | | Structure of VSD4-NaV1.7-NaVPas channel chimera bound to the hybrid inhibitor GNE-1305 | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL HEMISUCCINATE, ... | | Authors: | Kschonsak, M, Jao, C.C, Arthur, C.P, Rohou, A.L, Bergeron, P, Ortwine, D, McKerall, S.J, Hackos, D.H, Deng, L, Chen, J, Sutherlin, D, Dragovich, P.S, Volgraf, M, Wright, M.R, Payandeh, J, Ciferri, C, Tellis, J.C. | | Deposit date: | 2022-11-03 | | Release date: | 2023-04-12 | | Method: | ELECTRON MICROSCOPY (2.2 Å) | | Cite: | Cryo-EM reveals an unprecedented binding site for Na V 1.7 inhibitors enabling rational design of potent hybrid inhibitors.
Elife, 12, 2023
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8ZOW
 | | Cryo-EM structure of Metyltetraprole-bound porcine bc1 complex | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-methyl-phenyl]-4-methyl-1,2,3,4-tetrazol-5-one, CARDIOLIPIN, ... | | Authors: | Wang, Y.X, Sun, J.Y, Cui, G.R, Yang, G.F. | | Deposit date: | 2024-05-29 | | Release date: | 2024-12-25 | | Last modified: | 2025-07-23 | | Method: | ELECTRON MICROSCOPY (2.53 Å) | | Cite: | Cryo-EM Structures Reveal the Unique Binding Modes of Metyltetraprole in Yeast and Porcine Cytochrome bc 1 Complex Enabling Rational Design of Inhibitors.
J.Am.Chem.Soc., 146, 2024
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8ZP0
 | | Cryo-EM structure of YF23694-bound porcine bc1 complex | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 1-[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-methyl-phenyl]-4-methyl-1,2,3,4-tetrazol-5-one, CARDIOLIPIN, ... | | Authors: | Wang, Y.X, Sun, J.Y, Cui, G.R, Yang, G.F. | | Deposit date: | 2024-05-29 | | Release date: | 2024-12-25 | | Last modified: | 2025-07-23 | | Method: | ELECTRON MICROSCOPY (2.44 Å) | | Cite: | Cryo-EM Structures Reveal the Unique Binding Modes of Metyltetraprole in Yeast and Porcine Cytochrome bc 1 Complex Enabling Rational Design of Inhibitors.
J.Am.Chem.Soc., 146, 2024
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6QYL
 | | Structure of MBP-Mcl-1 in complex with compound 8a | | Descriptor: | (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION, ... | | Authors: | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | | Deposit date: | 2019-03-09 | | Release date: | 2019-08-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity.
J.Med.Chem., 62, 2019
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7R9T
 | | Crystal structure of HPK1 in complex with compound 17 | | Descriptor: | 6-amino-3-[(1S,3R)-4'-chloro-3-hydroxy-1',2'-dihydrospiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl]-2-fluoro-N,N-dimethylbenzamide, Hematopoietic progenitor kinase | | Authors: | Wu, P, Lehoux, I, Wang, W. | | Deposit date: | 2021-06-29 | | Release date: | 2022-01-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1).
Acs Med.Chem.Lett., 13, 2022
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9D7C
 | | OXA-58-NA-1-157 10 min complex | | Descriptor: | (5R)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-5-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid, Beta-lactamase, CARBON DIOXIDE | | Authors: | Smith, C.A, Maggiolo, A.O, Toth, M, Vakulenko, S.B. | | Deposit date: | 2024-08-16 | | Release date: | 2024-12-11 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Decarboxylation of the Catalytic Lysine Residue by the C5 alpha-Methyl-Substituted Carbapenem NA-1-157 Leads to Potent Inhibition of the OXA-58 Carbapenemase.
Acs Infect Dis., 10, 2024
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8HDE
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5XDO
 | | Crystal structure of human voltage-dependent anion channel 1 (hVDAC1) in C222 space group | | Descriptor: | HEXANE, N-OCTANE, PENTANE, ... | | Authors: | Hosaka, T, Kimura-Someya, T, Shirouzu, M. | | Deposit date: | 2017-03-28 | | Release date: | 2017-06-28 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Crystal structural characterization reveals novel oligomeric interactions of human voltage-dependent anion channel 1
Protein Sci., 26, 2017
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4XII
 | | X-ray structure of human butyrylcholinesterase in complex with N-((1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl)methyl)-8-hydroxy-N-(2-methoxyethyl)-5-nitroquinoline-7-carboxamide | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Knez, D, Boris, B, Coquelle, N, Sosic, I, Sink, R, Brazzolotto, X, Mravljak, J, Colletier, J.P, Gobec, S. | | Deposit date: | 2015-01-07 | | Release date: | 2015-07-08 | | Last modified: | 2025-10-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure-based development of nitroxoline derivatives as potential multifunctional anti-Alzheimer agents.
Bioorg.Med.Chem., 23, 2015
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6QXJ
 | | Structure of MBP-Mcl-1 in complex with compound 6a | | Descriptor: | (2~{R})-2-[[6-ethyl-5-(1~{H}-indol-5-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid, Maltose-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, SODIUM ION, ... | | Authors: | Dokurno, P, Szlavik, Z, Ondi, L, Csekei, M, Paczal, A, Szabo, Z.B, Radics, G, Murray, J, Davidson, J, Chen, I, Davis, B, Hubbard, R.E, Pedder, C, Surgenor, A.E, Smith, J, Robertson, A, LeToumelin-Braizat, G, Cauquil, N, Zarka, M, Demarles, D, Perron-Sierra, F, Geneste, O, Kotschy, A. | | Deposit date: | 2019-03-07 | | Release date: | 2019-08-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-Guided Discovery of a Selective Mcl-1 Inhibitor with Cellular Activity.
J.Med.Chem., 62, 2019
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8URJ
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5MIW
 | | X-ray structure uridine phosphorylase from Vibrio cholerae in complex with uracil at 1.28 A. | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | Prokofev, I.I, Lashkov, A.A, Balaev, V.V, Gabdoulkhakov, A.G, Betzel, C, Mikhailov, A.M. | | Deposit date: | 2016-11-29 | | Release date: | 2017-12-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | X-ray structure uridine phosphorylase from Vibrio cholerae in complex with uracil at 1.28 A.
To Be Published
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7ND1
 | | First-in-class small molecule inhibitors of Polycomb Repressive Complex 1 (PRC1) RING domain | | Descriptor: | 3-(2-chlorophenyl)-4-ethyl-5-(1~{H}-indol-4-yl)-1~{H}-pyrrole-2-carboxylic acid, E3 ubiquitin-protein ligase RING2, Polycomb complex protein BMI-1, ... | | Authors: | Cierpicki, T, Lund, G, Jaremko, L. | | Deposit date: | 2021-01-29 | | Release date: | 2021-06-16 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Small-molecule inhibitors targeting Polycomb repressive complex 1 RING domain.
Nat.Chem.Biol., 17, 2021
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5MMZ
 | | Structure of PRL-1 in complex with the Bateman domain of CNNM2 | | Descriptor: | Metal transporter CNNM2, Protein tyrosine phosphatase type IVA 1 | | Authors: | Gimenez-Mascarell, P, Oyenarte, I, Hardy, S, Breiderhoff, T, Stuiver, M, Kostantin, E, Diercks, T, Pey, A.L, Ereno-Orbea, J, Martinez-Chantar, M.L, Khalaf-Nazzal, R, Claverie-Martin, F, Muller, D, Tremblay, M.L, Martinez-Cruz, L.A. | | Deposit date: | 2016-12-12 | | Release date: | 2016-12-21 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural Basis of the Oncogenic Interaction of Phosphatase PRL-1 with the Magnesium Transporter CNNM2.
J. Biol. Chem., 292, 2017
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6Y1E
 | | Crystal structure of human glutathione transferase P1-1 (hGSTP1-1) that was co-crystallised in the presence of indanyloxyacetic acid-94 (IAA-94) | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-[[6,7-bis(chloranyl)-2-cyclopentyl-2-methyl-1-oxidanylidene-3~{H}-inden-5-yl]oxy]ethanoic acid, GLUTATHIONE, ... | | Authors: | Pandian, R, Worth, R, Thangaraj, V, Sayed, Y, Dirr, H.W. | | Deposit date: | 2020-02-12 | | Release date: | 2020-03-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.402 Å) | | Cite: | The interaction of IAA-94 with the soluble conformation of the CLIC1 protein and its structural homolog hGSTP1-1
To Be Published
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5M2T
 | | X-ray structure of uridine phosphorylase from Vibrio cholerae in complex with uridine at 1.03 A resolution | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Prokofev, I.I, Lashkov, A.A, Gabdulkhakov, A.G, Betzel, C, Mikhailov, A.M. | | Deposit date: | 2016-10-13 | | Release date: | 2017-11-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | X-ray structure of uridine phosphorylase from Vibrio cholerae in complex with uridine at 1.03 A resolution
To Be Published
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6WEU
 | | Crystal structures of human E-NPP 1: bound to adenosine-5'-thio-monophosphate | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Peat, T.S, Dennis, M, Newman, J. | | Deposit date: | 2020-04-03 | | Release date: | 2020-09-09 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Crystal structures of human ENPP1 in apo and bound forms.
Acta Crystallogr D Struct Biol, 76, 2020
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6Z8N
 | | Crystal structure of the neurotensin receptor 1 in complex with the small-molecule full agonist SRI-9829 | | Descriptor: | (2~{S})-4-methyl-2-[(1-quinolin-8-ylsulfonylindol-3-yl)carbonylamino]pentanoic acid, Neurotensin receptor type 1,Neurotensin receptor type 1,Neurotensin receptor type 1,Neurotensin receptor type 1,Neurotensin receptor 1 (NTSR1),Neurotensin receptor 1 (NTSR1) | | Authors: | Deluigi, M, Klipp, A, Hilge, M, Merklinger, L, Klenk, C, Plueckthun, A. | | Deposit date: | 2020-06-02 | | Release date: | 2021-02-10 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.803 Å) | | Cite: | Complexes of the neurotensin receptor 1 with small-molecule ligands reveal structural determinants of full, partial, and inverse agonism.
Sci Adv, 7, 2021
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5XV7
 | | SRPK1 in complex with Alectinib | | Descriptor: | 1,2-ETHANEDIOL, 9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile, serine-arginine (SR) protein kinase 1 | | Authors: | Zeng, C, Ngo, J.C.K. | | Deposit date: | 2017-06-26 | | Release date: | 2018-03-14 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | SRPKIN-1: A Covalent SRPK1/2 Inhibitor that Potently Converts VEGF from Pro-angiogenic to Anti-angiogenic Isoform
Cell Chem Biol, 25, 2018
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6ZA8
 | | Crystal structure of the neurotensin receptor 1 in complex with the small-molecule partial agonist RTI-3a | | Descriptor: | (2~{S})-2-[[1-(7-chloranylquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl]carbonylamino]-4-methyl-pentanoic acid, Neurotensin receptor type 1,Neurotensin receptor type 1,Neurotensin receptor 1 (NTSR1),Neurotensin receptor 1 (NTSR1),Neurotensin receptor type 1,Neurotensin receptor 1 (NTSR1),Neurotensin receptor 1 (NTSR1) | | Authors: | Deluigi, M, Klipp, A, Hilge, M, Merklinger, L, Klenk, C, Plueckthun, A. | | Deposit date: | 2020-06-05 | | Release date: | 2021-02-10 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Complexes of the neurotensin receptor 1 with small-molecule ligands reveal structural determinants of full, partial, and inverse agonism.
Sci Adv, 7, 2021
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8DOK
 | | Cryo-EM structure of T/F100 SOSIP.664 HIV-1 Env trimer in complex with 8ANC195 and 10-1074 | | 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)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Chen, Y, Zhou, F, Huang, R, Tolbert, W, Pazgier, M. | | Deposit date: | 2022-07-13 | | Release date: | 2023-07-19 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structure-function analyses reveal key molecular determinants of HIV-1 CRF01_AE resistance to the entry inhibitor temsavir.
Nat Commun, 14, 2023
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8U31
 | | Crystal structure of PD-1 in complex with a Fab | | Descriptor: | Fab heavy chain, Fab light chain, GLYCEROL, ... | | Authors: | Sun, D, Masureel, M. | | Deposit date: | 2023-09-07 | | Release date: | 2024-06-19 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Structure- and machine learning-guided engineering demonstrate that a non-canonical disulfide in an anti-PD-1 rabbit antibody does not impede antibody developability.
Mabs, 16, 2024
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6HIP
 | | Structure of SPF45 UHM bound to HIV-1 Rev ULM | | Descriptor: | HIV-1 Rev (41-49), SODIUM ION, Splicing factor 45, ... | | Authors: | Pabis, M, Corsini, L, Sattler, M. | | Deposit date: | 2018-08-30 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Modulation of HIV-1 gene expression by binding of a ULM motif in the Rev protein to UHM-containing splicing factors.
Nucleic Acids Res., 47, 2019
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9D03
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