6X4J
 
 | | PANK3 complex structure with compound PZ-2863 | | Descriptor: | 1,2-ETHANEDIOL, 6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridine-3-carbonitrile, MAGNESIUM ION, ... | | Authors: | White, S.W, Yun, M. | | Deposit date: | 2020-05-22 | | Release date: | 2021-11-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | LipE guided discovery of isopropylphenyl pyridazines as pantothenate kinase modulators.
Bioorg.Med.Chem., 52, 2021
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1EU5
 | | STRUCTURE OF E. COLI DUTPASE AT 1.45 A | | Descriptor: | DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOHYDROLASE, GLYCEROL | | Authors: | Gonzalez, A, Larsson, G, Persson, R, Cedergren-Zeppezauer, E. | | Deposit date: | 2000-04-13 | | Release date: | 2000-05-03 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Atomic resolution structure of Escherichia coli dUTPase determined ab initio.
Acta Crystallogr.,Sect.D, 57, 2001
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6PCK
 | | Crystal structure of human diphosphoinositol polyphosphate phosphohydrolase 1 in complex with 1-IP7 | | Descriptor: | (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate, CHLORIDE ION, Diphosphoinositol polyphosphate phosphohydrolase 1, ... | | Authors: | Dollins, D.E, Neubauer, J, Dong, J, York, J.D. | | Deposit date: | 2019-06-17 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Vip1 is a kinase and pyrophosphatase switch that regulates inositol diphosphate signaling.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6XD7
 | | KPC-2 N170A mutant bound to hydrolyzed ampicillin at 1.65 A | | Descriptor: | (2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL | | Authors: | Pemberton, O.A, Chen, Y. | | Deposit date: | 2020-06-10 | | Release date: | 2020-12-09 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | KPC-2 beta-lactamase enables carbapenem antibiotic resistance through fast deacylation of the covalent intermediate.
J.Biol.Chem., 296, 2020
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4RYT
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6P05
 | | Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with compound 27 | | Descriptor: | Bromodomain-containing protein 4, GLYCEROL, N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indol-4-yl}ethanesulfonamide | | Authors: | Ratia, K.M, Xiong, R, Li, Y, Zhao, J, Gutgesell, L.M, Shen, Z, Dye, K, Dubrovyskyii, O, Zhao, H, Huang, F, Tonetti, D.A, Thatcher, G.R. | | Deposit date: | 2019-05-16 | | Release date: | 2020-05-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Novel Pyrrolopyridone Bromodomain and Extra-Terminal Motif (BET) Inhibitors Effective in Endocrine-Resistant ER+ Breast Cancer with Acquired Resistance to Fulvestrant and Palbociclib.
J.Med.Chem., 63, 2020
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6XHO
 | | Covalent complex of SARS-CoV main protease with ethyl (4R)-4-({N-[(4-methoxy-1H-indol-2-yl)carbonyl]-L-leucyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate | | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, ethyl (2E,4S)-4-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate | | Authors: | Gajiwala, K.S, Ferre, R.A, Ryan, K, Stewart, A.E. | | Deposit date: | 2020-06-19 | | Release date: | 2020-07-08 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.446 Å) | | Cite: | Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19.
J.Med.Chem., 63, 2020
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7PZZ
 | | Crystal structure of serine hydroxymethyltransferase, isoform 2 from Arabidopsis thaliana (SHM2) | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Ruszkowski, M, Sekula, B. | | Deposit date: | 2021-10-13 | | Release date: | 2022-08-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Arabidopsis thaliana serine hydroxymethyltransferases: functions, structures, and perspectives.
Plant Physiol Biochem., 187, 2022
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6P38
 | | Crystal Structure Analysis of TAF1 Bromodomain | | Descriptor: | 4-{[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl]amino}-N-(1-methylpiperidin-4-yl)-3-[(propan-2-yl)oxy]benzamide, Transcription initiation factor TFIID subunit 1 | | Authors: | Seo, H.-S, Dhe-Paganon, S. | | Deposit date: | 2019-05-23 | | Release date: | 2020-05-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Dual Inhibition of TAF1 and BET Bromodomains from the BI-2536 Kinase Inhibitor Scaffold.
Acs Med.Chem.Lett., 10, 2019
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6XNP
 | | Crystal Structure of Human STING CTD complex with SR-717 | | Descriptor: | 1,2-ETHANEDIOL, 4,5-difluoro-2-{[6-(1H-imidazol-1-yl)pyridazine-3-carbonyl]amino}benzoic acid, GLYCEROL, ... | | Authors: | Chin, E.N, Yu, C, Wolan, D.W, Petrassi, H.M, Lairson, L.L. | | Deposit date: | 2020-07-03 | | Release date: | 2020-08-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Antitumor activity of a systemic STING-activating non-nucleotide cGAMP mimetic.
Science, 369, 2020
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8GHX
 | | Crystal Structure of CelD Cellulase from the Anaerobic Fungus Piromyces finnis | | Descriptor: | 1,2-ETHANEDIOL, Cellulase CelD | | Authors: | Dementieve, A, Kim, Y, Jedrzejczak, R, Michalska, K, Joachimiak, A. | | Deposit date: | 2023-03-13 | | Release date: | 2023-05-17 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Structure and enzymatic characterization of CelD endoglucanase from the anaerobic fungus Piromyces finnis.
Appl.Microbiol.Biotechnol., 107, 2023
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8SBK
 | | Structure of HLA-A*24:02 in complex with peptide, LYLPVRVLI (ATG2A). | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, LEU-TYR-LEU-PRO-VAL-ARG-VAL-LEU-ILE, ... | | Authors: | Mallik, L, Young, M.C, Sgourakis, N.G. | | Deposit date: | 2023-04-03 | | Release date: | 2023-12-06 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural principles of peptide-centric chimeric antigen receptor recognition guide therapeutic expansion.
Sci Immunol, 8, 2023
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9F30
 | | Human carbonic anhydrase XII with 3-(Cyclooctylamino)-5-ethoxy-2,6-difluoro-4-((3-hydroxypropyl)sulfonyl)benzenesulfonamide | | Descriptor: | 1,2-ETHANEDIOL, 3-(Cyclooctylamino)-5-ethoxy-2,6-difluoro-4-((3-hydroxypropyl)sulfonyl)benzenesulfonamide, Carbonic anhydrase 12, ... | | Authors: | Manakova, E, Grazulis, S, Smirnov, A, Paketuryte, V. | | Deposit date: | 2024-04-24 | | Release date: | 2025-05-14 | | Last modified: | 2025-09-24 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Di- meta -Substituted Fluorinated Benzenesulfonamides as Potent and Selective Anticancer Inhibitors of Carbonic Anhydrase IX and XII.
J.Med.Chem., 68, 2025
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8U7L
 | | Cryo-EM structure of LRRK2 bound to type II inhibitor GZD824 | | Descriptor: | 4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-[(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide, GUANOSINE-5'-DIPHOSPHATE, Leucine-rich repeat serine/threonine-protein kinase 2 | | Authors: | Zhu, H, Sun, J. | | Deposit date: | 2023-09-15 | | Release date: | 2024-01-31 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Pharmacology of LRRK2 with type I and II kinase inhibitors revealed by cryo-EM.
Cell Discov, 10, 2024
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8J2F
 | | Human neutral shpingomyelinase | | Descriptor: | HEPTANE, MAGNESIUM ION, Sphingomyelin phosphodiesterase 2, ... | | Authors: | Zhang, S.S. | | Deposit date: | 2023-04-14 | | Release date: | 2023-12-06 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (3.07 Å) | | Cite: | Molecular basis for the catalytic mechanism of human neutral sphingomyelinases 1 (hSMPD2).
Nat Commun, 14, 2023
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6YYK
 | | Crystal Structure of 1,5-dimethylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C | | Descriptor: | 1,5-dimethyl-3~{H}-indol-2-one, MAGNESIUM ION, Tyrosine-protein kinase BTK, ... | | Authors: | Brear, P, Wagstaff, J, Hyvonen, M. | | Deposit date: | 2020-05-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Optimising crystallographic systems for structure-guided drug discovery
To Be Published
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6XC1
 | | Crystal structure of bacteriophage T4 spackle and lysozyme in orthorhombic form | | Descriptor: | 1,2-ETHANEDIOL, ISOPROPYL ALCOHOL, Lysozyme, ... | | Authors: | Shi, K, Oakland, J.T, Kurniawan, F, Moeller, N.H, Aihara, H. | | Deposit date: | 2020-06-07 | | Release date: | 2020-12-02 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Structural basis of superinfection exclusion by bacteriophage T4 Spackle.
Commun Biol, 3, 2020
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6Z0R
 | | Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with fragment 1 | | Descriptor: | 1,2-ETHANEDIOL, 4-azanylpyrimidine-5-carbonitrile, Phosphoribosylaminoimidazole-succinocarboxamide synthase, ... | | Authors: | Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. | | Deposit date: | 2020-05-10 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.308 Å) | | Cite: | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach.
Acs Infect Dis., 8, 2022
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6XR5
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8OXR
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9C3F
 | | Cryo-EM structure of E. coli AmpG | | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, Anhydromuropeptide permease,Soluble cytochrome b562, DODECYL-BETA-D-MALTOSIDE | | Authors: | Sverak, H, Worrall, L.J, Strynadka, N.C.J. | | Deposit date: | 2024-05-31 | | Release date: | 2024-12-18 | | Last modified: | 2025-06-04 | | Method: | ELECTRON MICROSCOPY (3.78 Å) | | Cite: | Cryo-EM characterization of the anydromuropeptide permease AmpG central to bacterial fitness and beta-lactam antibiotic resistance.
Nat Commun, 15, 2024
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8OTA
 | | High resolution crystal structure of a Leaf-branch compost cutinase quadruple variant | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, Leaf-branch compost cutinase | | Authors: | Gavalda, S, Cioci, G, Marty, A, Duquesne, S. | | Deposit date: | 2023-04-20 | | Release date: | 2024-09-04 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Exploring the pH dependence of an improved PETase.
Biophys.J., 123, 2024
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7PX2
 | | Conotoxin Mu8.1 from Conus mucronatus | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Conotoxin Mu8.1 | | Authors: | Mueller, E, Hackney, C, Ellgaard, L, Morth, J.P. | | Deposit date: | 2021-10-07 | | Release date: | 2022-11-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | A previously unrecognized superfamily of macro-conotoxins includes an inhibitor of the sensory neuron calcium channel Cav2.3.
Plos Biol., 21, 2023
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6ZE1
 | | human NBD1 of CFTR in complex with nanobody G11a | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Cystic fibrosis transmembrane conductance regulator, ... | | Authors: | Garcia-Pino, A, Govaerts, C, Scholl, D, Sigoillot, M. | | Deposit date: | 2020-06-15 | | Release date: | 2021-06-30 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.705 Å) | | Cite: | A topological switch in CFTR modulates channel activity and sensitivity to unfolding.
Nat.Chem.Biol., 17, 2021
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6PAL
 | | Bacteroides uniformis endo-laminarinase BuGH158 from the beta(1,3)-glucan utilization locus | | Descriptor: | ACETATE ION, SULFATE ION, Uncharacterized protein | | Authors: | Tamura, K, Brumer, H, van Petegem, F. | | Deposit date: | 2019-06-11 | | Release date: | 2020-04-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.818 Å) | | Cite: | Synergy between Cell Surface Glycosidases and Glycan-Binding Proteins Dictates the Utilization of Specific Beta(1,3)-Glucans by Human GutBacteroides.
Mbio, 11, 2020
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