3BX4
 
 | | Crystal structure of the snake venom toxin aggretin | | Descriptor: | Aggretin alpha chain, Aggretin beta chain, GLYCEROL, ... | | Authors: | Hooley, E, Papagrigoriou, E, Navdaev, A, Pandey, A, Clemetson, J.M, Clemetson, K.J, Emsley, J. | | Deposit date: | 2008-01-11 | | Release date: | 2008-08-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The crystal structure of the platelet activator aggretin reveals a novel (alphabeta)2 dimeric structure.
Biochemistry, 47, 2008
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6ODL
 | | Crystal structure of GluN2A agonist binding domain with 4-butyl-(S)-CCG-IV | | Descriptor: | (1S,2R)-2-[(S)-amino(carboxy)methyl]-1-butylcyclopropane-1-carboxylic acid, Glutamate receptor ionotropic, NMDA 2A,Glutamate receptor ionotropic, ... | | Authors: | Mou, T.C, Clausen, R.P, Sprang, S.R, Hansen, K.B. | | Deposit date: | 2019-03-26 | | Release date: | 2020-04-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Stereoselective synthesis of novel 2'-(S)-CCG-IV analogues as potent NMDA receptor agonists.
Eur.J.Med.Chem., 212, 2021
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5EIB
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7MJU
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6Y1K
 | | Crystal structure of the unmodified A.17 antibody FAB fragment - L47R mutant | | Descriptor: | FAB A.17 L47R mutant Heavy Chain, FAB A.17 L47R mutant Light Chain | | Authors: | Chatziefthimiou, S, Stepanova, A, Mokrushina, Y, Smirnov, I, Gabibov, A, Wilmanns, M. | | Deposit date: | 2020-02-12 | | Release date: | 2020-09-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Multiscale computation delivers organophosphorus reactivity and stereoselectivity to immunoglobulin scavengers.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6QC0
 | | PCNA complex with Cdt2 C-terminal PIP-box peptide | | Descriptor: | Denticleless protein homolog, Proliferating cell nuclear antigen | | Authors: | Perrakis, A.P, von Castelmur, E. | | Deposit date: | 2018-12-25 | | Release date: | 2019-01-23 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Direct binding of Cdt2 to PCNA is important for targeting the CRL4Cdt2E3 ligase activity to Cdt1.
Life Sci Alliance, 1, 2018
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6QCG
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7NT4
 | | X-ray structure of SCoV2-PLpro in complex with small molecule inhibitor | | Descriptor: | 1,2-ETHANEDIOL, Non-structural protein 3, PROFLAVIN, ... | | Authors: | Napolitano, V, Mourao, A, Bostock, M, Matsuda, A, Czarna, A, Popowicz, G.M. | | Deposit date: | 2021-03-09 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Acriflavine, a clinically approved drug, inhibits SARS-CoV-2 and other betacoronaviruses.
Cell Chem Biol, 29, 2022
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8BQU
 | | Molecular basis of ZP3/ZP1 heteropolymerization: crystal structure of a native vertebrate egg coat filament | | Descriptor: | Choriogenin H, Zona pellucida sperm-binding protein 3, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Bokhove, M, de Sanctis, D, Yasumasu, S, Jovine, L. | | Deposit date: | 2022-11-21 | | Release date: | 2024-03-13 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | ZP2 cleavage blocks polyspermy by modulating the architecture of the egg coat.
Cell, 187, 2024
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4UOW
 | | Crystal structure of the titin M10-Obscurin Ig domain 1 complex | | Descriptor: | CHLORIDE ION, Obscurin, SODIUM ION, ... | | Authors: | Pernigo, S, Fukuzawa, A, Gautel, M, Steiner, R.A. | | Deposit date: | 2014-06-10 | | Release date: | 2014-12-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | The Crystal Structure of the Human Titin:Obscurin Complex Reveals a Conserved Yet Specific Muscle M-Band Zipper Module.
J.Mol.Biol., 427, 2015
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8RKI
 | | Molecular basis of ZP3/ZP1 heteropolymerization: crystal structure of a native vertebrate egg coat filament fragment | | Descriptor: | Choriogenin H, YTTERBIUM (III) ION, Zona pellucida sperm-binding protein 3, ... | | Authors: | Wiseman, B, Zamora-Caballero, S, de Sanctis, D, Yasumasu, S, Jovine, L. | | Deposit date: | 2023-12-25 | | Release date: | 2024-03-13 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (4.2 Å) | | Cite: | ZP2 cleavage blocks polyspermy by modulating the architecture of the egg coat.
Cell, 187, 2024
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8FBD
 | | Crystal structure of OrfX1-OrfX3 complex from Clostridium botulinum E1 | | Descriptor: | ACETATE ION, Neurotoxin complex component Orf-X1, Neurotoxin complex component Orf-X3 | | Authors: | Liu, S, Gao, L. | | Deposit date: | 2022-11-29 | | Release date: | 2022-12-21 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal structures of OrfX1, OrfX2 and the OrfX1-OrfX3 complex from the orfX gene cluster of botulinum neurotoxin E1.
Febs Lett., 597, 2023
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8FBF
 | | Crystal structure of OrfX2 from Clostridium botulinum E1 | | Descriptor: | Neurotoxin complex component Orf-X2, SULFATE ION | | Authors: | Lam, K.H, Gao, L. | | Deposit date: | 2022-11-29 | | Release date: | 2022-12-21 | | Last modified: | 2023-03-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structures of OrfX1, OrfX2 and the OrfX1-OrfX3 complex from the orfX gene cluster of botulinum neurotoxin E1.
Febs Lett., 597, 2023
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8FBE
 | | Crystal structure of OrfX1 from Clostridium botulinum E1 | | Descriptor: | Neurotoxin complex component Orf-X1 | | Authors: | Liu, S, Gao, L. | | Deposit date: | 2022-11-29 | | Release date: | 2022-12-21 | | Last modified: | 2023-03-08 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Crystal structures of OrfX1, OrfX2 and the OrfX1-OrfX3 complex from the orfX gene cluster of botulinum neurotoxin E1.
Febs Lett., 597, 2023
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6NCO
 | | Fragment-based Discovery of an apoE4 Stabilizer | | Descriptor: | 1-[5-chloro-4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]cyclobutane-1-carboximidamide, Apolipoprotein E | | Authors: | Jakob, C.G, Qiu, W. | | Deposit date: | 2018-12-11 | | Release date: | 2019-04-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.707 Å) | | Cite: | Fragment-Based Discovery of an Apolipoprotein E4 (apoE4) Stabilizer.
J.Med.Chem., 62, 2019
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6NCN
 | | Fragment-based Discovery of an apoE4 Stabilizer | | Descriptor: | 1-(3-chlorophenyl)cyclobutane-1-carboximidamide, Apolipoprotein E | | Authors: | Jakob, C.G, Qiu, W. | | Deposit date: | 2018-12-11 | | Release date: | 2019-04-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Fragment-Based Discovery of an Apolipoprotein E4 (apoE4) Stabilizer.
J.Med.Chem., 62, 2019
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3H3F
 | | Rabbit muscle L-lactate dehydrogenase in complex with NADH and oxamate | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ACETATE ION, L-lactate dehydrogenase A chain, ... | | Authors: | Bujacz, A, Bujacz, G, Swiderek, K, Paneth, P. | | Deposit date: | 2009-04-16 | | Release date: | 2009-09-15 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Modeling of isotope effects on binding oxamate to lactic dehydrogenase
J.Phys.Chem.B, 113, 2009
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3MO0
 | | Human G9a-like (GLP, also known as EHMT1) in complex with inhibitor E11 | | Descriptor: | 1,2-ETHANEDIOL, Histone-lysine N-methyltransferase, H3 lysine-9 specific 5, ... | | Authors: | Chang, Y, Horton, J.R, Cheng, X. | | Deposit date: | 2010-04-22 | | Release date: | 2010-06-30 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Adding a lysine mimic in the design of potent inhibitors of histone lysine methyltransferases.
J.Mol.Biol., 400, 2010
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3MO5
 | | Human G9a-like (GLP, also known as EHMT1) in complex with inhibitor E72 | | Descriptor: | 7-[(5-aminopentyl)oxy]-N~4~-[1-(5-aminopentyl)piperidin-4-yl]-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine, Histone-lysine N-methyltransferase, H3 lysine-9 specific 5, ... | | Authors: | Chang, Y, Horton, J.R, Cheng, X. | | Deposit date: | 2010-04-22 | | Release date: | 2010-06-30 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Adding a lysine mimic in the design of potent inhibitors of histone lysine methyltransferases.
J.Mol.Biol., 400, 2010
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3MO2
 | | human G9a-like (GLP, also known as EHMT1) in complex with inhibitor E67 | | Descriptor: | 7-[(5-aminopentyl)oxy]-N~4~-(1-benzylpiperidin-4-yl)-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine, Histone-lysine N-methyltransferase, H3 lysine-9 specific 5, ... | | Authors: | Chang, Y, Horton, J.R, Cheng, X. | | Deposit date: | 2010-04-22 | | Release date: | 2010-06-30 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Adding a lysine mimic in the design of potent inhibitors of histone lysine methyltransferases.
J.Mol.Biol., 400, 2010
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7NLL
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6ZJZ
 | | Discovery of M5049: a novel selective TLR7/8 inhibitor for treatment of autoimmunity | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-[(3~{R},5~{S})-3-azanyl-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile, FORMIC ACID, ... | | Authors: | Musil, D, Lehman, M, Strauss, J. | | Deposit date: | 2020-06-29 | | Release date: | 2020-12-30 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.489 Å) | | Cite: | Discovery of M5049: A Novel Selective Toll-Like Receptor 7/8 Inhibitor for Treatment of Autoimmunity.
J.Pharmacol.Exp.Ther., 376, 2021
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7NS6
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2F9U
 | | HCV NS3 protease domain with NS4a peptide and a ketoamide inhibitor with a P2 norborane | | Descriptor: | 1,1-DIMETHYLETHYL [1-CYCLOHEXYL-2-[3-[[[1-[2-[[2-[[2-(DIMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO]-2-OXOETHYL]AMINO]-1,2-DIOXOETHYL]PENTYL]AMINO]CARBONYL]-2-AZABICYCLO[2.2.1]HEPTAN-2-YL]-2-OXOETHYL]CARBAMATE, NS3 protease/helicase', ZINC ION, ... | | Authors: | Venkatraman, S, Njoroge, F.G, Wu, W, Girijavallabhan, V, Prongay, A.J, Butkiewicz, N, Pichardo, J. | | Deposit date: | 2005-12-06 | | Release date: | 2006-06-06 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Novel Inhibitors of Hepatitis C NS3-NS4A Serine Protease Derived from 2-Aza-bicyclo[2.2.1]heptane-3-carboxylic acid.
Bioorg.Med.Chem.Lett., 16, 2006
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7M2F
 | | CDK2 with compound 14 inhibitor with carboxylate | | Descriptor: | Cyclin-dependent kinase 2, [(1r,4r)-4-{4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydropyridin-1(2H)-yl}cyclohexyl]acetic acid | | Authors: | Longenecker, K.L, Qiu, W, Korepanova, A, Tong, Y. | | Deposit date: | 2021-03-16 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.632 Å) | | Cite: | Balancing Properties with Carboxylates: A Lead Optimization Campaign for Selective and Orally Active CDK9 Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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