9H8D
 
 | | Crystal structure of HPK1 T165E/S171E in complex with compound 6 | | Descriptor: | 6-(1-methylbenzimidazol-4-yl)-3-[(4-morpholin-4-ylphenyl)amino]pyrazine-2-carboxamide, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Schimpl, M, Pflug, A. | | Deposit date: | 2024-10-29 | | Release date: | 2025-02-19 | | Last modified: | 2025-03-05 | | Method: | X-RAY DIFFRACTION (1.641 Å) | | Cite: | Discovery and Optimization of Pyrazine Carboxamide AZ3246, a Selective HPK1 Inhibitor.
J.Med.Chem., 68, 2025
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6I6L
 | | Papaver somniferum O-methyltransferase 1 | | Descriptor: | O-methyltransferase 1, S-ADENOSYL-L-HOMOCYSTEINE, Tetrahydrocolumbamine | | Authors: | Cabry, M.P, Offen, W.A, Winzer, T, Li, Y, Graham, I.A, Davies, G.J, Saleh, P. | | Deposit date: | 2018-11-15 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Structure of Papaver somniferum O-Methyltransferase 1 Reveals Initiation of Noscapine Biosynthesis with Implications for Plant Natural Product Methylation
Acs Catalysis, 2019
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2RE9
 | | Crystal structure of TL1A at 2.1 A | | Descriptor: | GLYCEROL, MAGNESIUM ION, TNF superfamily ligand TL1A | | Authors: | Jin, T.C, Guo, F, Kim, S, Howard, A.J, Zhang, Y.Z. | | Deposit date: | 2007-09-25 | | Release date: | 2007-10-09 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | X-ray crystal structure of TNF ligand family member TL1A at 2.1 A.
Biochem.Biophys.Res.Commun., 364, 2007
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8OIK
 | | D-PHAT domain (NTD) of human SAMD4A | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Protein Smaug homolog 1 | | Authors: | Kubikova, J, Jeske, M. | | Deposit date: | 2023-03-23 | | Release date: | 2023-04-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Structural basis for binding of Drosophila Smaug to the GPCR Smoothened and to the germline inducer Oskar.
Proc.Natl.Acad.Sci.USA, 120, 2023
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7T88
 | | Crystal Structure of the C-terminal Domain of the Phosphate Acetyltransferase from Escherichia coli | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, IODIDE ION, ... | | Authors: | Kim, Y, Dementiev, A, Welk, L, Endres, M, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2021-12-15 | | Release date: | 2021-12-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of c from Escherichia coli
To Be Published
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5YK6
 | | Crystal Structure of Mmm1 | | Descriptor: | 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, Maintenance of mitochondrial morphology protein 1 | | Authors: | Jeong, H, Park, J, Lee, C. | | Deposit date: | 2017-10-12 | | Release date: | 2018-01-10 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structures of Mmm1 and Mdm12-Mmm1 reveal mechanistic insight into phospholipid trafficking at ER-mitochondria contact sites.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6I74
 | | Galectin-3C in complex with substituted polyfluoroaryl monothiogalactoside derivative 1 | | Descriptor: | (2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, Galectin-3 | | Authors: | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | | Deposit date: | 2018-11-15 | | Release date: | 2019-01-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (0.959 Å) | | Cite: | Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effects.
Org. Biomol. Chem., 17, 2019
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7SX3
 | | Human NALCN-FAM155A-UNC79-UNC80 channelosome with CaM bound, conformation 1/2 | | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kschonsak, M, Chua, H.C, Weidling, C, Chakouri, N, Noland, C.L, Schott, K, Chang, T, Tam, C, Patel, N, Arthur, C.P, Leitner, A, Ben-Johny, M, Ciferri, C, Pless, S.A, Payandeh, J. | | Deposit date: | 2021-11-22 | | Release date: | 2021-12-29 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural architecture of the human NALCN channelosome.
Nature, 603, 2022
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8IBR
 | | Crystal structure of GH42 beta-galactosidase BiBga42A from Bifidobacterium longum subspecies infantis in complex with glycerol | | Descriptor: | Beta-galactosidase, DI(HYDROXYETHYL)ETHER, GLYCEROL | | Authors: | Hidaka, M, Fushinobu, S, Gotoh, A, Katayama, T. | | Deposit date: | 2023-02-10 | | Release date: | 2023-06-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Substrate recognition mode of a glycoside hydrolase family 42 beta-galactosidase from Bifidobacterium longum subspecies infantis ( Bi Bga42A) revealed by crystallographic and mutational analyses.
Microbiome Res Rep, 2, 2023
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6SX7
 | | Crystal Structure of the Voltage-Gated Sodium Channel NavMs (F208L) (2.2 Angstrom resolution) | | Descriptor: | 1-ETHOXY-2-(2-METHOXYETHOXY)ETHANE, DODECAETHYLENE GLYCOL, HEGA-10, ... | | Authors: | Sula, A, Hollingworth, D, Wallace, B.A. | | Deposit date: | 2019-09-25 | | Release date: | 2021-02-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A tamoxifen receptor within a voltage-gated sodium channel.
Mol.Cell, 81, 2021
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8UVL
 | | Crystal structure of selective IRE1a inhibitor 29 at the enzyme active site | | Descriptor: | 1,2-ETHANEDIOL, 1-phenyl-N-(2,3,6-trifluoro-4-{[(3M)-3-(2-{[(3R,5R)-5-fluoropiperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)methanesulfonamide, Serine/threonine-protein kinase/endoribonuclease IRE1 | | Authors: | Kiefer, J.R, Wallweber, H.A, Braun, M.-G, Wei, W, Jiang, F, Wang, W, Rudolph, J, Ashkenazi, A. | | Deposit date: | 2023-11-03 | | Release date: | 2024-05-29 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Discovery of Potent, Selective, and Orally Available IRE1 alpha Inhibitors Demonstrating Comparable PD Modulation to IRE1 Knockdown in a Multiple Myeloma Model.
J.Med.Chem., 67, 2024
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8GC8
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6C1P
 | | HypoPP mutant | | Descriptor: | 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CHAPSO, Ion transport protein, ... | | Authors: | Catterall, W.A, Zheng, N, Jiang, D, Gamal El-Din, T.M. | | Deposit date: | 2018-01-05 | | Release date: | 2018-05-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural basis for gating pore current in periodic paralysis.
Nature, 557, 2018
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7TDD
 | | AtTPC1 D454N-EDTA state II | | Descriptor: | Two pore calcium channel protein 1 | | Authors: | Dickinson, M.S, Stroud, R.M. | | Deposit date: | 2021-12-30 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Molecular basis of multistep voltage activation in plant two-pore channel 1.
Proc.Natl.Acad.Sci.USA, 119, 2022
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6QYA
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5H23
 | | Crystal structure of Chikungunya virus capsid protein | | Descriptor: | 1,2-ETHANEDIOL, Capsid Protein, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Sharma, R, Kesari, P, Tomar, S, Kumar, P. | | Deposit date: | 2016-10-14 | | Release date: | 2018-03-14 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-function insights into chikungunya virus capsid protein: Small molecules targeting capsid hydrophobic pocket.
Virology, 515, 2018
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2UTG
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8GDZ
 | | CryoEM structure of beta-2-adrenergic receptor in complex with nucleotide-free Gs heterotrimer (#1 of 20) | | Descriptor: | (5R,6R)-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol, Beta-2 adrenergic receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Papasergi-Scott, M.M, Skiniotis, G. | | Deposit date: | 2023-03-06 | | Release date: | 2024-03-06 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Time-resolved cryo-EM of G-protein activation by a GPCR.
Nature, 629, 2024
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5G1W
 | | Apo Structure of Linalool Dehydratase-Isomerase | | Descriptor: | 1,2-ETHANEDIOL, LINALOOL DEHYDRATASE/ISOMERASE, METHYLMALONIC ACID | | Authors: | Chambers, S, Hau, A, Man, H, Omar, M, Turkenburg, J.P, Grogan, G. | | Deposit date: | 2016-03-30 | | Release date: | 2017-01-11 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Structural and functional insights into asymmetric enzymatic dehydration of alkenols.
Nat. Chem. Biol., 13, 2017
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8GGI
 | | Locally refined cryoEM structure of receptor from beta-2-adrenergic receptor in complex with GTP-bound Gs heterotrimer (transition intermediate #1 of 20) | | Descriptor: | (5R,6R)-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol, Beta-2 adrenergic receptor | | Authors: | Papasergi-Scott, M.M, Skiniotis, G. | | Deposit date: | 2023-03-08 | | Release date: | 2024-03-06 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Time-resolved cryo-EM of G-protein activation by a GPCR.
Nature, 629, 2024
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5U39
 | | Pseudomonas aeruginosa LpxC in complex with CHIR-090 | | Descriptor: | N-{(1S,2R)-2-hydroxy-1-[(hydroxyamino)carbonyl]propyl}-4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | | Authors: | Sprague, E.R. | | Deposit date: | 2016-12-01 | | Release date: | 2017-06-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Design, Synthesis, and Properties of a Potent Inhibitor of Pseudomonas aeruginosa Deacetylase LpxC.
J. Med. Chem., 60, 2017
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9GGB
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5M4V
 | | X-ray structure of the mambaquaretin-1, a selective antagonist of the vasopressin type 2 receptor | | Descriptor: | CHLORIDE ION, Mambaquaretin-1, S-1,2-PROPANEDIOL | | Authors: | Stura, E.A, Vera, L, Ciolek, J, Mourier, G, Gilles, N. | | Deposit date: | 2016-10-19 | | Release date: | 2017-05-03 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.06 Å) | | Cite: | Green mamba peptide targets type-2 vasopressin receptor against polycystic kidney disease.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5DCB
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8HMB
 | | Cryo-EM structure of human high-voltage activated L-type calcium channel CaV1.2 in complex with benidipine (BEN) | | Descriptor: | (3R)-1-benzylpiperidin-3-yl methyl (2R,3R,4R,5R,6S)-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylate, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Wei, Y, Yu, Z, Zhao, Y. | | Deposit date: | 2022-12-02 | | Release date: | 2024-04-24 | | Last modified: | 2025-05-28 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural bases of inhibitory mechanism of Ca V 1.2 channel inhibitors.
Nat Commun, 15, 2024
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