8DUS
 
 | | Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4-(2-(ethylamino)ethoxy)phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone | | Descriptor: | Estrogen receptor, [(1'R)-1'-{4-[2-(ethylamino)ethoxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone | | Authors: | Hancock, G.R, Young, K.S, Hosfield, D.J, Joiner, C, Sullivan, E.A, Yildz, Y, Laine, M, Greene, G.L, Fanning, S.W. | | Deposit date: | 2022-07-27 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Unconventional isoquinoline-based SERMs elicit fulvestrant-like transcriptional programs in ER+ breast cancer cells.
NPJ Breast Cancer, 8, 2022
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6S7K
 | | Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(2-Methoxy-5-(N-methylsulfamoyl)phenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide | | Descriptor: | FORMIC ACID, Fumarate hydratase class II, MAGNESIUM ION, ... | | Authors: | Whitehouse, A.J, Libardo, M.D, Kasbekar, M, Brear, P, Fischer, G, Thomas, C.J, Barry, C.E, Boshoff, H.I, Coyne, A.G, Abell, C. | | Deposit date: | 2019-07-05 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Targeting of Fumarate Hydratase fromMycobacterium tuberculosisUsing Allosteric Inhibitors with a Dimeric-Binding Mode.
J.Med.Chem., 62, 2019
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5XG5
 | | Crystal structure of Mitsuba-1 with bound NAcGal | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-galactopyranose, MITSUBA-1 | | Authors: | Terada, D, Voet, A.R.D, Kamata, K, Zhang, K.Y.J, Tame, J.R.H. | | Deposit date: | 2017-04-12 | | Release date: | 2017-07-12 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Computational design of a symmetrical beta-trefoil lectin with cancer cell binding activity.
Sci Rep, 7, 2017
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7TXT
 | | Structure of human serotonin transporter bound to small molecule '8090 in lipid nanodisc and NaCl | | Descriptor: | 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine, 15B8 Fab heavy chain, 15B8 Fab light chain, ... | | Authors: | Singh, I, Seth, A, Billesboelle, C.B, Braz, J, Rodriguiz, R.M, Roy, K, Bekele, B, Craik, V, Huang, X.P, Boytsov, D, Lak, P, O'Donnell, H, Sandtner, W, Roth, B.L, Basbaum, A.I, Wetsel, W.C, Manglik, A, Shoichet, B.K, Rudnick, G. | | Deposit date: | 2022-02-09 | | Release date: | 2023-03-15 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structure-based discovery of conformationally selective inhibitors of the serotonin transporter.
Cell, 186, 2023
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5KF1
 | | X-ray structure of a glucosamine N-Acetyltransferase from Clostridium acetobutylicum, apo form, pH 5 | | Descriptor: | 1,2-ETHANEDIOL, ACETYL COENZYME *A, COENZYME A, ... | | Authors: | Holden, H.M, Thoden, J.B, Dopkins, B.J, tipton, P.A. | | Deposit date: | 2016-06-11 | | Release date: | 2016-07-06 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Studies on a Glucosamine/Glucosaminide N-Acetyltransferase.
Biochemistry, 55, 2016
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6OTI
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6UHM
 | | Crystal Structure of a Physical Mixture of C148 mGFP and scDNA-1 | | Descriptor: | C148 mGFP | | Authors: | Winegar, P.W, Hayes, O.G, McMillan, J.R, Figg, C.A, Focia, P.J, Mirkin, C.A. | | Deposit date: | 2019-09-27 | | Release date: | 2020-03-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | DNA-Directed Protein Packing within Single Crystals.
Chem, 6, 2020
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6RTE
 | | Dihydro-heme d1 dehydrogenase NirN in complex with DHE | | Descriptor: | (R,R)-2,3-BUTANEDIOL, Cytochrome c, HEME C | | Authors: | Kluenemann, T, Preuss, A, Layer, G, Blankenfeldt, W. | | Deposit date: | 2019-05-23 | | Release date: | 2019-06-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Crystal Structure of Dihydro-Heme d1Dehydrogenase NirN from Pseudomonas aeruginosa Reveals Amino Acid Residues Essential for Catalysis.
J.Mol.Biol., 431, 2019
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5XMS
 | | Plasmodium vivax SHMT bound with PLP-glycine and GS498 | | Descriptor: | (4~{S})-6-azanyl-4-[3-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5- carbonitrile, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F. | | Deposit date: | 2017-05-16 | | Release date: | 2017-11-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs
Chemistry, 23, 2017
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7RI3
 | | Crystal structure of Albireti Toxin, a diphtheria toxin homolog, from Streptomyces albireticuli | | Descriptor: | ACETATE ION, CALCIUM ION, Diphtheria_T domain-containing protein, ... | | Authors: | Sugiman-Marangos, S.N, Gill, S.K, Melnyk, R.A. | | Deposit date: | 2021-07-19 | | Release date: | 2022-04-20 | | Last modified: | 2022-11-02 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Structures of distant diphtheria toxin homologs reveal functional determinants of an evolutionarily conserved toxin scaffold.
Commun Biol, 5, 2022
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7MPX
 | | CmcC E36G mutant from Type II Cut MCP | | Descriptor: | BMC domain-containing protein, PHOSPHATE ION | | Authors: | Ochoa, J.M, Acosta, A.A, Sawaya, M.R, Yeates, T.O. | | Deposit date: | 2021-05-05 | | Release date: | 2021-09-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural characterization of hexameric shell proteins from two types of choline-utilization bacterial microcompartments
Acta Crystallogr.,Sect.F, 77, 2021
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7RB4
 | | Crystal structure of Peptono Toxin, a diphtheria toxin homolog, from Seinonella peptonophila | | Descriptor: | Diphtheria toxin, C domain, IODIDE ION | | Authors: | Sugiman-Marangos, S.N, Gill, S.K, Melnyk, R.A. | | Deposit date: | 2021-07-05 | | Release date: | 2022-04-20 | | Last modified: | 2022-11-02 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Structures of distant diphtheria toxin homologs reveal functional determinants of an evolutionarily conserved toxin scaffold.
Commun Biol, 5, 2022
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4QQD
 | | Crystal Structure of tandem tudor domains of UHRF1 in complex with a small organic molecule | | Descriptor: | 4-methyl-2,3,4,5,6,7-hexahydrodicyclopenta[b,e]pyridin-8(1H)-imine, E3 ubiquitin-protein ligase UHRF1, UNKNOWN ATOM OR ION | | Authors: | Liu, Y, Tempel, W, Iqbal, A, Walker, J.R, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2014-06-27 | | Release date: | 2014-08-06 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | A small molecule antagonist of SMN disrupts the interaction between SMN and RNAP II.
Nat Commun, 13, 2022
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6EGW
 | | Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp017 and RKp117 | | Descriptor: | [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid, alpha-D-ribofuranose, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Mueller, J.M, Heine, A, Klebe, G. | | Deposit date: | 2017-09-12 | | Release date: | 2018-10-10 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage
Acs Omega, 2019
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6RVY
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7R02
 | | Mus musculus acetylcholinesterase in complex with N-(3-(diethylamino)propyl)-4-methyl-3-nitrobenzamide | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol, ... | | Authors: | Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F. | | Deposit date: | 2022-02-01 | | Release date: | 2022-04-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase.
Chemistry, 28, 2022
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7MQ7
 | | Tetragonal Maltose Binding Protein | | Descriptor: | CHLORIDE ION, Maltodextrin-binding protein, SULFATE ION, ... | | Authors: | Thaker, A, Sirajudeen, L, Simmons, C.R, Nannenga, B.L. | | Deposit date: | 2021-05-05 | | Release date: | 2021-09-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-guided identification of a peptide for bio-enabled gold nanoparticle synthesis.
Biotechnol.Bioeng., 118, 2021
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8QJT
 | | BRM (SMARCA2) Bromodomain in complex with ligand 10 | | Descriptor: | 2-[6-azanyl-5-[(1R,5S)-8-[2-(2-methoxyethoxy)pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol, CHLORIDE ION, Probable global transcription activator SNF2L2, ... | | Authors: | Kerry, P.S, Hole, A.J, Perez-Dorado, J.I. | | Deposit date: | 2023-09-13 | | Release date: | 2024-01-17 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.568 Å) | | Cite: | PROTACs Targeting BRM (SMARCA2) Afford Selective In Vivo Degradation over BRG1 (SMARCA4) and Are Active in BRG1 Mutant Xenograft Tumor Models.
J.Med.Chem., 67, 2024
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7R4E
 | | RVX-inhibited acetylcholinesterase in complex with 2-((hydroxyimino)methyl)-1-(5-(4-methyl-3-nitrobenzamido)pentyl)pyridinium | | Descriptor: | 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2-METHOXYETHOXY)ETHANOL, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, ... | | Authors: | Forsgren, N, Lindgren, C, Edvinsson, L, Linusson, A, Ekstrom, F. | | Deposit date: | 2022-02-08 | | Release date: | 2022-04-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.00001168 Å) | | Cite: | Broad-Spectrum Antidote Discovery by Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase.
Chemistry, 28, 2022
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8JLH
 | | Cryo-EM structure of SV2A dimer in complex with BoNT/A2 Hc and levetiracetam | | Descriptor: | (2S)-2-(2-oxidanylidenepyrrolidin-1-yl)butanamide, 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: | Yamagata, A. | | Deposit date: | 2023-06-02 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structural basis for antiepileptic drugs and botulinum neurotoxin recognition of SV2A.
Nat Commun, 15, 2024
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4XNB
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7TH0
 | | Escherichia coli RpnA-S | | Descriptor: | Recombination-promoting nuclease RpnA | | Authors: | Zhong, A, Hickman, A.B, Storz, G, Dyda, F. | | Deposit date: | 2022-01-10 | | Release date: | 2023-03-29 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Toxic antiphage defense proteins inhibited by intragenic antitoxin proteins.
Proc.Natl.Acad.Sci.USA, 120, 2023
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6XQJ
 | | Structure of HIV-1 Vpr in complex with the human nucleotide excision repair protein hHR23A | | Descriptor: | Protein Vpr,UV excision repair protein RAD23 homolog A, ZINC ION | | Authors: | Byeon, I.-J.L, Calero, G, Wu, Y, Byeon, C.H, Gronenborn, A.M. | | Deposit date: | 2020-07-09 | | Release date: | 2021-11-17 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structure of HIV-1 Vpr in complex with the human nucleotide excision repair protein hHR23A.
Nat Commun, 12, 2021
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6UJE
 | | Crystal structure of the Clostridial cellulose synthase subunit Z (CcsZ) from Clostridioides difficile | | Descriptor: | CALCIUM ION, Endoglucanase | | Authors: | Scott, W, Lowrance, B, Anderson, A.C, Weadge, J.T. | | Deposit date: | 2019-10-03 | | Release date: | 2020-10-14 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Identification of the Clostridial cellulose synthase and characterization of the cognate glycosyl hydrolase, CcsZ.
Plos One, 15, 2020
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8JLG
 | | Cryo-EM structure of SV2A in complex with BoNT/A2 Hc | | Descriptor: | 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, Botulinum neurotoxin, ... | | Authors: | Yamagata, A. | | Deposit date: | 2023-06-02 | | Release date: | 2024-05-01 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (2.87 Å) | | Cite: | Structural basis for antiepileptic drugs and botulinum neurotoxin recognition of SV2A.
Nat Commun, 15, 2024
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