7ZX0
 
 | | Crystal structure of Pol theta polymerase domain in complex with compound 5 | | Descriptor: | 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE, 2-[5-bromanyl-3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]oxy-~{N}-ethyl-~{N}-(3-methylphenyl)ethanamide, DNA (5'-D(*GP*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*(DDG))-3'), ... | | Authors: | Krajewski, W.W, Turnbull, A.P, Willis, S, Charles, M, Stockley, M, Heald, R.A. | | Deposit date: | 2022-05-19 | | Release date: | 2022-10-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Discovery, Characterization, and Structure-Based Optimization of Small-Molecule In Vitro and In Vivo Probes for Human DNA Polymerase Theta.
J.Med.Chem., 65, 2022
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8A4Q
 | | crystal structures of diastereomer (R,S,S)-13b (13b-H) in complex with the SARS-CoV-2 Mpro. | | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Ibrahim, M, Hilgenfeld, R, Zhang, L. | | Deposit date: | 2022-06-13 | | Release date: | 2022-10-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Diastereomeric Resolution Yields Highly Potent Inhibitor of SARS-CoV-2 Main Protease.
J.Med.Chem., 65, 2022
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7NA6
 | | Cryo-EM structure of AAV True Type | | Descriptor: | Capsid protein VP1 | | Authors: | Bennett, A.D, McKenna, R. | | Deposit date: | 2021-06-19 | | Release date: | 2021-09-29 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.35 Å) | | Cite: | Comparative structural, biophysical, and receptor binding study of true type and wild type AAV2.
J.Struct.Biol., 213, 2021
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7ZVS
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7ZUS
 | | Crystal structure of ternary complex of Pol theta polymerase domain | | Descriptor: | 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE, DNA (5'-D(*GP*CP*GP*GP*CP*TP*GP*TP*CP*AP*TP*TP*(DDG))-3'), DNA (5'-D(P*TP*TP*CP*CP*AP*AP*TP*GP*AP*CP*AP*GP*CP*CP*GP*C)-3'), ... | | Authors: | Krajewski, W.W, Turnbull, A.P, Willis, S, Charles, M, Stockley, M, Heald, R.A. | | Deposit date: | 2022-05-13 | | Release date: | 2022-10-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Discovery, Characterization, and Structure-Based Optimization of Small-Molecule In Vitro and In Vivo Probes for Human DNA Polymerase Theta.
J.Med.Chem., 65, 2022
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6XFP
 | | Crystal Structure of BRAF kinase domain bound to Belvarafenib | | Descriptor: | 4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide, CHLORIDE ION, Serine/threonine-protein kinase B-raf | | Authors: | Yin, J, Sudhamsu, J. | | Deposit date: | 2020-06-16 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | ARAF mutations confer resistance to the RAF inhibitor belvarafenib in melanoma.
Nature, 594, 2021
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7N12
 | | Crystal structure of the M. abscessus LeuRS editing domain in complex with epetraborole-AMP adduct | | Descriptor: | Leucine--tRNA ligase, SULFATE ION, [(1S,5R,6R,7'S,8R)-7'-(aminomethyl)-6-(6-aminopurin-9-yl)-2'-(3-oxidanylpropoxy)spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl dihydrogen phosphate | | Authors: | Kalthoff, E, Schmeing, M. | | Deposit date: | 2021-05-26 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Efficacy of epetraborole against Mycobacterium abscessus is increased with norvaline.
Plos Pathog., 17, 2021
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7N11
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7NBW
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1SO2
 | | CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 3B In COMPLEX WITH A DIHYDROPYRIDAZINE INHIBITOR | | Descriptor: | 1-DEOXY-1-[(2-HYDROXYETHYL)(NONANOYL)AMINO]HEXITOL, 6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AMINO}PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE, MAGNESIUM ION, ... | | Authors: | Scapin, G, Patel, S.B, Chung, C, Varnerin, J.P, Edmondson, S.D, Mastracchio, A, Parmee, E.R, Becker, J.W, Singh, S.B, Van Der Ploeg, L.H, Tota, M.R. | | Deposit date: | 2004-03-12 | | Release date: | 2004-05-11 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structure of Human Phosphodiesterase 3B: Atomic Basis for Substrate and Inhibitor Specificity
Biochemistry, 43, 2004
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1SH3
 | | Crystal Structure of Norwalk Virus Polymerase (MgSO4 crystal form) | | Descriptor: | MAGNESIUM ION, RNA Polymerase | | Authors: | Ng, K.K, Pendas-Franco, N, Rojo, J, Boga, J.A, Machin, A, Alonso, J.M, Parra, F. | | Deposit date: | 2004-02-24 | | Release date: | 2004-03-09 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Crystal structure of norwalk virus polymerase reveals the carboxyl terminus in the active site cleft.
J.Biol.Chem., 279, 2004
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6XI8
 | | Yeast TFIIK (Kin28/Ccl1/Tfb3) Complex | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, Cyclin CCL1, ... | | Authors: | van Eeuwen, T, Murakami, K, Li, T, Tsai, K.L. | | Deposit date: | 2020-06-19 | | Release date: | 2021-04-28 | | Method: | ELECTRON MICROSCOPY (3.64 Å) | | Cite: | Structure of TFIIK for phosphorylation of CTD of RNA polymerase II.
Sci Adv, 7, 2021
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1TTM
 | | Human carbonic anhydrase II complexed with 667-coumate | | Descriptor: | 6-OXO-8,9,10,11-TETRAHYDRO-7H-CYCLOHEPTA[C][1]BENZOPYRAN-3-O-SULFAMATE, Carbonic anhydrase II, ZINC ION | | Authors: | Lloyd, M.D, Pederick, R.L, Natesh, R, Woo, L.W.L, Purohit, A, Reed, M.J, Acharya, K.R, Potter, B.V.L. | | Deposit date: | 2004-06-23 | | Release date: | 2004-10-05 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structure of human carbonic anhydrase II at 1.95 A resolution in complex with 667-coumate, a novel anti-cancer agent
Biochem.J., 385, 2005
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1TV3
 | | Crystal structure of the N-methyl-hydroxylamine MtmB complex | | Descriptor: | 5-(HYDROXY-METHYL-AMINO)-3-METHYL-PYRROLIDINE-2-CARBOXYLIC ACID, Monomethylamine methyltransferase mtmB1 | | Authors: | Hao, B, Zhao, G, Kang, P.T, Soares, J.A, Ferguson, T.K, Gallucci, J, Krzycki, J.A, Chan, M.K. | | Deposit date: | 2004-06-26 | | Release date: | 2004-10-19 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Reactivity and chemical synthesis of L-pyrrolysine- the 22(nd) genetically encoded amino acid
Chem.Biol., 11, 2004
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7N5H
 | | Cryo-EM structure of broadly neutralizing antibody 2-36 in complex with prefusion SARS-CoV-2 spike glycoprotein | | Descriptor: | 2-36 Fab heavy chain, 2-36 Fab light chain, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Casner, R.G, Cerutti, G, Shapiro, L. | | Deposit date: | 2021-06-05 | | Release date: | 2021-11-03 | | Last modified: | 2022-11-16 | | Method: | ELECTRON MICROSCOPY (3.24 Å) | | Cite: | A monoclonal antibody that neutralizes SARS-CoV-2 variants, SARS-CoV, and other sarbecoviruses.
Emerg Microbes Infect, 11, 2022
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1TVO
 | | The structure of ERK2 in complex with a small molecule inhibitor | | Descriptor: | 5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE, Mitogen-activated protein kinase 1 | | Authors: | Kinoshita, T. | | Deposit date: | 2004-06-30 | | Release date: | 2005-09-13 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Identification of a selective ERK inhibitor and structural determination of the inhibitor-ERK2 complex
Biochem.Biophys.Res.Commun., 336, 2005
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5I9U
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase | | Descriptor: | 1,2-ETHANEDIOL, Ephrin type-A receptor 2 | | Authors: | Kudlinzki, D, Linhard, V.L, Gande, S.L, Sreeramulu, S, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H. | | Deposit date: | 2016-02-21 | | Release date: | 2016-11-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.889 Å) | | Cite: | Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
ACS Chem. Biol., 11, 2016
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5IA2
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with compound 66 | | Descriptor: | 1,2-ETHANEDIOL, 7-(5-hydroxy-2-methylphenyl)-8-(2-methoxyphenyl)-1-methyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione, Ephrin type-A receptor 2 | | Authors: | Kudlinzki, D, Linhard, V.L, Gande, S.L, Sreeramulu, S, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H. | | Deposit date: | 2016-02-21 | | Release date: | 2016-11-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.619 Å) | | Cite: | Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs.
ACS Chem. Biol., 11, 2016
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1AJ2
 | | CRYSTAL STRUCTURE OF A BINARY COMPLEX OF E. COLI DIHYDROPTEROATE SYNTHASE | | Descriptor: | DIHYDROPTEROATE SYNTHASE, SULFATE ION, [7,8-DIHYDRO-PTERIN-6-YL METHANYL]-PHOSPHONOPHOSPHATE | | Authors: | Achari, A, Somers, D.O, Champness, J.N, Bryant, P.K, Rosemond, J, Stammers, D.K. | | Deposit date: | 1997-05-14 | | Release date: | 1998-05-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of the anti-bacterial sulfonamide drug target dihydropteroate synthase.
Nat.Struct.Biol., 4, 1997
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7ZH2
 | | SARS CoV Spike protein, Closed C1 conformation | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, LINOLEIC ACID, ... | | Authors: | Toelzer, C, Gupta, K, Yadav, S.K.N, Buzas, D, Borucu, U, Schaffitzel, C, Berger, I. | | Deposit date: | 2022-04-05 | | Release date: | 2023-02-15 | | Method: | ELECTRON MICROSCOPY (2.71 Å) | | Cite: | The free fatty acid-binding pocket is a conserved hallmark in pathogenic beta-coronavirus spike proteins from SARS-CoV to Omicron.
Sci Adv, 8, 2022
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1U7T
 | | Crystal Structure of ABAD/HSD10 with a Bound Inhibitor | | Descriptor: | 1-AZEPAN-1-YL-2-PHENYL-2-(4-THIOXO-1,4-DIHYDRO-PYRAZOLO[3,4-D]PYRIMIDIN-5-YL)ETHANONE ADDUCT, 3-hydroxyacyl-CoA dehydrogenase type II, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Kissinger, C.R, Rejto, P.A, Pelletier, L.A, Showalter, R.E, Villafranca, J.E. | | Deposit date: | 2004-08-04 | | Release date: | 2004-10-05 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of human ABAD/HSD10 with a bound inhibitor: implications for design of Alzheimer's disease therapeutics
J.Mol.Biol., 342, 2004
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7ZPB
 | | Structure of hemiacetylated human butyrylcholinesterase upon reaction with 8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinoline-2-carbaldehyde | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 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: | Denic, M, Chioua, M, Knez, D, Gobec, S, Nachon, F, Marco-Contelles, J.L, Brazzolotto, X. | | Deposit date: | 2022-04-27 | | Release date: | 2023-02-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | 8-Hydroxyquinolylnitrones as multifunctional ligands for the therapy of neurodegenerative diseases.
Acta Pharm Sin B, 13, 2023
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5IED
 | | Murine endoplasmic reticulum alpha-glucosidase II with castanospermine | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Caputo, A.T, Roversi, P, Alonzi, D.S, Kiappes, J.L, Zitzmann, N. | | Deposit date: | 2016-02-25 | | Release date: | 2016-07-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Structures of mammalian ER alpha-glucosidase II capture the binding modes of broad-spectrum iminosugar antivirals.
Proc.Natl.Acad.Sci.USA, 113, 2016
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1AGW
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1UBP
 | | CRYSTAL STRUCTURE OF UREASE FROM BACILLUS PASTEURII INHIBITED WITH BETA-MERCAPTOETHANOL AT 1.65 ANGSTROMS RESOLUTION | | Descriptor: | BETA-MERCAPTOETHANOL, NICKEL (II) ION, UREASE | | Authors: | Benini, S, Rypniewski, W.R, Wilson, K.S, Ciurli, S, Mangani, S. | | Deposit date: | 1998-01-21 | | Release date: | 1999-03-02 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | The complex of Bacillus pasteurii urease with beta-mercaptoethanol from X-ray data at 1.65-A resolution
J.Biol.Inorg.Chem., 3, 1998
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