4XWM
 
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8FCR
 | | Cryo-EM structure of p97:UBXD1 H4-bound state | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Transitional endoplasmic reticulum ATPase, UBX domain-containing protein 6 | | Authors: | Braxton, J.R, Tucker, M.R, Tse, E, Southworth, D.R. | | Deposit date: | 2022-12-01 | | Release date: | 2023-06-21 | | Last modified: | 2023-12-20 | | Method: | ELECTRON MICROSCOPY (4.12 Å) | | Cite: | The p97/VCP adaptor UBXD1 drives AAA+ remodeling and ring opening through multi-domain tethered interactions.
Nat.Struct.Mol.Biol., 30, 2023
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8FCQ
 | | Cryo-EM structure of p97:UBXD1 PUB-in state | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Transitional endoplasmic reticulum ATPase, UBX domain-containing protein 6 | | Authors: | Braxton, J.R, Tucker, M.R, Tse, E, Southworth, D.R. | | Deposit date: | 2022-12-01 | | Release date: | 2023-06-21 | | Last modified: | 2023-12-20 | | Method: | ELECTRON MICROSCOPY (3.93 Å) | | Cite: | The p97/VCP adaptor UBXD1 drives AAA+ remodeling and ring opening through multi-domain tethered interactions.
Nat.Struct.Mol.Biol., 30, 2023
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8FCM
 | | Cryo-EM structure of p97:UBXD1 open state | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Transitional endoplasmic reticulum ATPase, UBX domain-containing protein 6 | | Authors: | Braxton, J.R, Tucker, M.R, Tse, E, Southworth, D.R. | | Deposit date: | 2022-12-01 | | Release date: | 2023-06-21 | | Last modified: | 2023-12-20 | | Method: | ELECTRON MICROSCOPY (3.27 Å) | | Cite: | The p97/VCP adaptor UBXD1 drives AAA+ remodeling and ring opening through multi-domain tethered interactions.
Nat.Struct.Mol.Biol., 30, 2023
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3DX3
 | | Golgi alpha-Mannosidase II in complex with Mannostatin analog (1R,2R,3S,4R,5R)-5-aminocyclopentane-1,2,3,4-tetraol | | Descriptor: | (1R,2R,3S,4R,5R)-5-aminocyclopentane-1,2,3,4-tetrol, (4R)-2-METHYLPENTANE-2,4-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kuntz, D.A, Rose, D.R. | | Deposit date: | 2008-07-23 | | Release date: | 2009-07-07 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | The molecular basis of inhibition of Golgi alpha-mannosidase II by mannostatin A.
Chembiochem, 10, 2009
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7QQ1
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1C30
 | | CRYSTAL STRUCTURE OF CARBAMOYL PHOSPHATE SYNTHETASE: SMALL SUBUNIT MUTATION C269S | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CARBAMOYL PHOSPHATE SYNTHETASE: LARGE SUBUNIT, CARBAMOYL PHOSPHATE SYNTHETASE: SMALL SUBUNIT, ... | | Authors: | Thoden, J.B, Huang, X, Raushel, F.M, Holden, H.M. | | Deposit date: | 1999-07-24 | | Release date: | 1999-12-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The small subunit of carbamoyl phosphate synthetase: snapshots along the reaction pathway.
Biochemistry, 38, 1999
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6J2Q
 | | Yeast proteasome in Ub-accepted state (C1-b) | | Descriptor: | 26S protease regulatory subunit 4 homolog, 26S protease regulatory subunit 6A, 26S protease regulatory subunit 6B homolog, ... | | Authors: | Cong, Y. | | Deposit date: | 2019-01-02 | | Release date: | 2019-03-13 | | Last modified: | 2019-04-10 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structural Snapshots of 26S Proteasome Reveal Tetraubiquitin-Induced Conformations.
Mol. Cell, 73, 2019
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1C3O
 | | CRYSTAL STRUCTURE OF THE CARBAMOYL PHOSPHATE SYNTHETASE: SMALL SUBUNIT MUTANT C269S WITH BOUND GLUTAMINE | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CARBAMOYL PHOSPHATE SYNTHETASE: LARGE SUBUNIT, CARBAMOYL PHOSPHATE SYNTHETASE: SMALL SUBUNIT, ... | | Authors: | Thoden, J.B, Huang, X, Raushel, F.M, Holden, H.M. | | Deposit date: | 1999-07-28 | | Release date: | 1999-12-10 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The small subunit of carbamoyl phosphate synthetase: snapshots along the reaction pathway.
Biochemistry, 38, 1999
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2YEV
 | | Structure of caa3-type cytochrome oxidase | | Descriptor: | (1R,4S,6R)-6-({[2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL]OXY}METHYL)-4-HYDROXY-1-{[(15-METHYLHEXADECANOYL)OXY]METHYL}-4-OXIDO-7-OXO-3,5-DIOXA-8-AZA-4-PHOSPHAHEPTACOS-1-YL 15-METHYLHEXADECANOATE, (2R)-2,3-DIHYDROXYPROPYL (7Z)-TETRADEC-7-ENOATE, (2R)-3-HYDROXYPROPANE-1,2-DIYL DIHEXADECANOATE, ... | | Authors: | Lyons, J.A, Aragao, D, Soulimane, T, Caffrey, M. | | Deposit date: | 2011-03-31 | | Release date: | 2012-05-23 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Structural Insights Into Electron Transfer in Caa3-Type Cytochrome Oxidases.
Nature, 487, 2012
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4P42
 | | Extended-Synaptotagmin 2, SMP - C2A - C2B Domains | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 2-(2-{2-[2-(2-{2-[2-(2-{2-[4-(1,1,3,3-TETRAMETHYL-BUTYL)-PHENOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOX Y}-ETHOXY)-ETHANOL, Extended synaptotagmin-2 | | Authors: | Schauder, C.M, Wu, X, Reinisch, K.M. | | Deposit date: | 2014-03-10 | | Release date: | 2014-05-14 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Structure of a lipid-bound extended synaptotagmin indicates a role in lipid transfer.
Nature, 510, 2014
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4YVO
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4RPJ
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3NM0
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-(2,2-Difluoro-2-phenylethylamino)ethoxy) pyrrolidin-3-yl)methyl)-4-methyl-3,4,5,6-tetrahydropyridin-2-amine | | Descriptor: | (4S,6S)-6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methyl-3,4,5,6-tetrahydropyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Delker, S.L, Poulos, T.L. | | Deposit date: | 2010-06-21 | | Release date: | 2011-01-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Potent, highly selective, and orally bioavailable gem-difluorinated monocationic inhibitors of neuronal nitric oxide synthase.
J.Am.Chem.Soc., 132, 2010
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7OAR
 | | Crystal structure of helicase Pif1 from Thermus oshimai in complex with parallel G-quadruplex | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DNA (28-MER), MAGNESIUM ION, ... | | Authors: | Dai, Y.X, Liu, N.N, Guo, H.L, Chen, W.F, Rety, S, Xi, X.G. | | Deposit date: | 2021-04-20 | | Release date: | 2022-03-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Structural mechanism underpinning Thermus oshimai Pif1-mediated G-quadruplex unfolding.
Embo Rep., 23, 2022
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7ZSC
 | | Crystal structure of the heterodimeric human C-P4H-II with truncated alpha subunit (C-P4H-II delta281) | | Descriptor: | Prolyl 4-hydroxylase subunit alpha-2, Protein disulfide-isomerase, SULFATE ION | | Authors: | Lebedev, A, Koski, M.K, Wierenga, R.K, Murthy, A.V, Sulu, R. | | Deposit date: | 2022-05-06 | | Release date: | 2022-11-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.85 Å) | | Cite: | Crystal structure of the collagen prolyl 4-hydroxylase (C-P4H) catalytic domain complexed with PDI: Toward a model of the C-P4H alpha 2 beta 2 tetramer.
J.Biol.Chem., 298, 2022
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4MQ4
 | | Crystal Structure of hPNMT in Complex with bisubstrate inhibitor N-(3-((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)propyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5'-S-(3-{[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]amino}propyl)-5'-thioadenosine, Phenylethanolamine N-methyltransferase | | Authors: | Bart, A.G, Scott, E.E. | | Deposit date: | 2013-09-15 | | Release date: | 2014-10-15 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (2.2042 Å) | | Cite: | To be Published
To be Published
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6S4H
 | | The crystal structure of glycogen phosphorylase in complex with 8 | | Descriptor: | (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-phenyl-1~{H}-imidazol-4-yl)oxane-3,4,5-triol, DIMETHYL SULFOXIDE, Glycogen phosphorylase, ... | | 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 | | Method: | X-RAY DIFFRACTION (2.45 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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7O70
 | | KRasG12C ligand complex | | Descriptor: | 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.0^(2,7).0^(15,19)]nonadeca-1(18),11,13,15(19),16-pentaen-5-en-1-one-yl]prop-2, CALCIUM ION, GTPase KRas, ... | | Authors: | Phillips, C. | | Deposit date: | 2021-04-12 | | Release date: | 2022-04-20 | | Last modified: | 2022-05-25 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C .
J.Med.Chem., 65, 2022
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7O83
 | | KRasG12C ligand complex | | Descriptor: | 1-[(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Phillips, C, Breed, J. | | Deposit date: | 2021-04-14 | | Release date: | 2022-04-20 | | Last modified: | 2022-05-25 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C .
J.Med.Chem., 65, 2022
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8V4N
 | | Myxococcus xanthus EncA 3xHis pore mutant with T=1 icosahedral symmetry | | Descriptor: | Type 1 encapsulin shell protein EncA | | Authors: | Szyszka, T.N, Andreas, M.P, Lie, F, Miller, L.M, Adamson, L.S.R, Fatehi, F, Twarock, R, Draper, B.E, Jarrold, M.F, Giessen, T.W, Lau, Y.H. | | Deposit date: | 2023-11-29 | | Release date: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (2.43 Å) | | Cite: | Point mutation in a virus-like capsid drives symmetry reduction to form tetrahedral cages.
Proc.Natl.Acad.Sci.USA, 121, 2024
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8ULD
 | | SARA CoV-2 3C-like protease in complex with GSK3487016A | | Descriptor: | 1,2-ETHANEDIOL, N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2S,3R)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(propan-2-yl)amino]butan-2-yl}-L-leucinamide, Replicase polyprotein 1a | | Authors: | Williams, S.P, Concha, N.O. | | Deposit date: | 2023-10-16 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Exploration of the P1 residue in 3CL protease inhibitors leading to the discovery of a 2-tetrahydrofuran P1 replacement.
Bioorg.Med.Chem., 100, 2024
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8JNC
 | | Crystal structure of cytochrome P450 IkaD from Streptomyces sp. ZJ306, in complex with the substrate 10-epi-maltophilin | | Descriptor: | (1Z,3E,5S,8R,9S,10S,11R,13R,15R,16S,18Z,24S,25S)-11-ethyl-2,24-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.09,13.08,15.05,16]octacosa-1(2),3,18-triene-7,20,27,28-tetraone, Cytochrome P450, FORMIC ACID, ... | | Authors: | Zhang, Y.L, Zhang, L.P, Zhang, C.S. | | Deposit date: | 2023-06-06 | | Release date: | 2023-11-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A Mechanistic Understanding of the Distinct Regio- and Chemoselectivity of Multifunctional P450s by Structural Comparison of IkaD and CftA Complexed with Common Substrates.
Angew.Chem.Int.Ed.Engl., 62, 2023
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8UIF
 | | Crystal structure of SARS CoV-2 3CL protease in complex with GSK4365096A | | Descriptor: | 3C-like proteinase nsp5, N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2R)-1-[(2S)-oxolan-2-yl]-3-[(3S)-2-oxooxolan-3-yl]propan-2-yl}-L-leucinamide | | Authors: | Concha, N.O, Williams, S.P. | | Deposit date: | 2023-10-10 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Exploration of the P1 residue in 3CL protease inhibitors leading to the discovery of a 2-tetrahydrofuran P1 replacement.
Bioorg.Med.Chem., 100, 2024
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6BR2
 | | Structure of RORgt in complex with a novel isoquinoline inverse agonist. | | Descriptor: | (1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[(3-oxo-2,3-dihydro-1,2-oxazol-5-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide, (4S)-2-METHYL-2,4-PENTANEDIOL, Nuclear receptor ROR-gamma | | Authors: | Skene, R.J, Hoffman, I. | | Deposit date: | 2017-11-29 | | Release date: | 2018-03-21 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (3.18 Å) | | Cite: | Discovery of [ cis-3-({(5 R)-5-[(7-Fluoro-1,1-dimethyl-2,3-dihydro-1 H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridin-6(5 H)-yl}carbonyl)cyclobutyl]acetic Acid (TAK-828F) as a Potent, Selective, and Orally Available Novel Retinoic Acid Receptor-Related Orphan Receptor gamma t Inverse Agonist.
J. Med. Chem., 61, 2018
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