9LBS
 
 | | Cryo-EM structure of Omicron BA.1 RBD complexed with ConBA-998,S309 and S304Fabs | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of ConBA-998, Heavy chain of S304 Fab, ... | | Authors: | Zhang, Z, Ju, B, Liu, C. | | Deposit date: | 2025-01-03 | | Release date: | 2025-04-02 | | Method: | ELECTRON MICROSCOPY (3.41 Å) | | Cite: | Cryo-EM structure of Omicron BA.1 RBD complexed with ConBA-998,S309 and S304Fabs
To Be Published
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5DND
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6Q8B
 | | Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with 5'-O-(N-(L-Leucyl)-Sulfamoyl)N3-methyluridine | | Descriptor: | 1,2-ETHANEDIOL, Leucine--tRNA ligase, MAGNESIUM ION, ... | | Authors: | Pang, L, De Graef, S, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2018-12-14 | | Release date: | 2019-04-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Comparative analysis of pyrimidine substituted aminoacyl-sulfamoyl nucleosides as potential inhibitors targeting class I aminoacyl-tRNA synthetases.
Eur.J.Med.Chem., 173, 2019
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5CZ0
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2QNC
 | | Crystal structure of T4 Endonuclease VII N62D mutant in complex with a DNA Holliday junction | | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*DAP*DGP*DGP*DCP*DCP*DTP*DAP*DGP*DCP*DGP*DTP*DCP*DCP*DGP*DGP*DAP*DAP*DTP*DTP*DCP*DTP*DTP*DCP*DG)-3'), DNA (5'-D(*DCP*DAP*DCP*DAP*DTP*DCP*DGP*DAP*DTP*DGP*DGP*DAP*DGP*DCP*DCP*DGP*DCP*DTP*DAP*DGP*DGP*DCP*DCP*DT)-3'), ... | | Authors: | Biertumpfel, C, Yang, W, Suck, D. | | Deposit date: | 2007-07-18 | | Release date: | 2008-01-29 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Crystal structure of T4 endonuclease VII resolving a Holliday junction.
Nature, 449, 2007
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5MBW
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH Pep#3 | | Descriptor: | BACE1 INHIBITOR PEPTIDE Pep#3, Beta-secretase 1, CHLORIDE ION | | Authors: | Kuglstatter, A, Stihle, M, Benz, J. | | Deposit date: | 2016-11-09 | | Release date: | 2017-09-27 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Potent and Selective BACE-1 Peptide Inhibitors Lower Brain A beta Levels Mediated by Brain Shuttle Transport.
EBioMedicine, 24, 2017
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6QL3
 | | Crystal structure of chimeric carbonic anhydrase VI with 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide | | Descriptor: | 1,2-ETHANEDIOL, 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, BENZOIC ACID, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2019-01-31 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Engineered Carbonic Anhydrase VI-Mimic Enzyme Switched the Structure and Affinities of Inhibitors.
Sci Rep, 9, 2019
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8A1V
 | | Sodium pumping NADH-quinone oxidoreductase with substrate Q2 | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, DODECYL-BETA-D-MALTOSIDE, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Hau, J.-L, Kaltwasser, S, Vonck, J, Fritz, G, Steuber, J. | | Deposit date: | 2022-06-02 | | Release date: | 2023-06-14 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (2.73 Å) | | Cite: | Conformational coupling of redox-driven Na + -translocation in Vibrio cholerae NADH:quinone oxidoreductase.
Nat.Struct.Mol.Biol., 30, 2023
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8A1W
 | | Sodium pumping NADH-quinone oxidoreductase with substrate Q1 | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, DODECYL-BETA-D-MALTOSIDE, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Hau, J.-L, Kaltwasser, S, Vonck, J, Fritz, G, Steuber, J. | | Deposit date: | 2022-06-02 | | Release date: | 2023-06-14 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (2.56 Å) | | Cite: | Conformational coupling of redox-driven Na + -translocation in Vibrio cholerae NADH:quinone oxidoreductase.
Nat.Struct.Mol.Biol., 30, 2023
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6X1T
 | | Structure of pHis Fab (SC50-3) in complex with pHis mimetic peptide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-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: | Kalagiri, R, Stanfield, R.L, Wilson, I.A, Hunter, T. | | Deposit date: | 2020-05-19 | | Release date: | 2021-02-03 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Structural basis for differential recognition of phosphohistidine-containing peptides by 1-pHis and 3-pHis monoclonal antibodies.
Proc.Natl.Acad.Sci.USA, 118, 2021
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9LYP
 | | Alpha SARS-CoV-2 spike protein RBD-down in complex with REGN10987 Fab homologue (local refinement) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, REGN10987 Fab homologue (Heavy chain), REGN10987 Fab homologue (Light chain), ... | | Authors: | Kocharovskaya, M.V, Pichkur, E.B, Shenkarev, Z.O, Lyukmanova, E.N. | | Deposit date: | 2025-02-20 | | Release date: | 2025-04-02 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structure and dynamics of Alpha B.1.1.7 SARS-CoV-2 S-protein in complex with Fab of neutralizing antibody REGN10987.
Biochem.Biophys.Res.Commun., 755, 2025
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6I16
 | | CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 15 | | Descriptor: | 6-[(3,4-dichlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-5-oxidanylidene-1,6-naphthyridine-8-carboxamide, ACETATE ION, Fascin | | Authors: | Schuettelkopf, A.W. | | Deposit date: | 2018-10-27 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents.
Bioorg.Med.Chem.Lett., 29, 2019
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7OV3
 | | Crystal structure of pig purple acid phosphatase in complex with Maybridge fragment CC063346, dimethyl sulfoxide and citrate | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Feder, D, McGeary, R.P, Guddat, L.W, Schenk, G. | | Deposit date: | 2021-06-14 | | Release date: | 2022-01-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Rational Design of Potent Inhibitors of a Metallohydrolase Using a Fragment-Based Approach.
Chemmedchem, 16, 2021
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8K10
 | | SID1 transmembrane family member 2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, SID1 transmembrane family member 2 | | Authors: | Guo, H, Qi, C, Lu, Y, Yang, H, Zhu, Y, Sun, F, Ji, X. | | Deposit date: | 2023-07-10 | | Release date: | 2024-07-10 | | Last modified: | 2025-07-23 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Cryo-EM structures of human SID-1 transmembrane family proteins and implications for their low-pH-dependent RNA transport activity.
Cell Res., 34, 2024
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7OV2
 | | Crystal structure of pig purple acid phosphatase in complex with L-glutamine, (poly)ethylene glycol fragments and glycerol | | Descriptor: | 1,2-ETHANEDIOL, CITRIC ACID, FE (III) ION, ... | | Authors: | Feder, D, McGeary, R.P, Guddat, L.W, Schenk, G. | | Deposit date: | 2021-06-14 | | Release date: | 2022-01-12 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Rational Design of Potent Inhibitors of a Metallohydrolase Using a Fragment-Based Approach.
Chemmedchem, 16, 2021
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6F22
 | | Complex between MTH1 and compound 29 (a 4-amino-2,7-diazaindole derivative) | | Descriptor: | (3~{S})-3-phenyl-4-(2~{H}-pyrazolo[3,4-b]pyridin-4-yl)morpholine, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | | Authors: | Viklund, J, Talagas, A, Tresaugues, L, Andersson, M, Ericsson, U, Forsblom, R, Ginman, T, Hallberg, K, Lindstrom, J, Persson, L, Silvander, C, Rahm, F. | | Deposit date: | 2017-11-23 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Creation of a Novel Class of Potent and Selective MutT Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design.
J. Med. Chem., 61, 2018
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8A1T
 | | Sodium pumping NADH-quinone oxidoreductase | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, DODECYL-BETA-D-MALTOSIDE, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Hau, J.-L, Kaltwasser, S, Vonck, J, Fritz, G, Steuber, J. | | Deposit date: | 2022-06-02 | | Release date: | 2023-06-14 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.37 Å) | | Cite: | Conformational coupling of redox-driven Na + -translocation in Vibrio cholerae NADH:quinone oxidoreductase.
Nat.Struct.Mol.Biol., 30, 2023
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8A1Y
 | | Sodium pumping NADH-quinone oxidoreductase with inhibitor HQNO | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE, DODECYL-BETA-D-MALTOSIDE, ... | | Authors: | Hau, J.-L, Kaltwasser, S, Vonck, J, Fritz, G, Steuber, J. | | Deposit date: | 2022-06-02 | | Release date: | 2023-06-14 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Conformational coupling of redox-driven Na + -translocation in Vibrio cholerae NADH:quinone oxidoreductase.
Nat.Struct.Mol.Biol., 30, 2023
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7S4C
 | | Crystal Structure of Inhibitor-bound Galactokinase | | Descriptor: | 2-({(4R)-4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl}amino)pyridine-4-carboxylic acid, Galactokinase, PHOSPHATE ION, ... | | Authors: | Whitby, F.G. | | Deposit date: | 2021-09-08 | | Release date: | 2021-09-29 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure-Based Optimization of Small Molecule Human Galactokinase Inhibitors.
J.Med.Chem., 64, 2021
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6ZKF
 | | Complex I during turnover, open3 | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ... | | Authors: | Kampjut, D, Sazanov, L.A. | | Deposit date: | 2020-06-30 | | Release date: | 2020-10-14 | | Last modified: | 2025-04-09 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | The coupling mechanism of mammalian respiratory complex I.
Science, 370, 2020
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5JQT
 | | Crystal structure of human carbonic anhydrase II in complex with Benzoxaborole at pH 7.4 | | Descriptor: | 1,1-dihydroxy-1,3-dihydro-2,1-benzoxaborol-1-ium, 2,1-benzoxaborol-1(3H)-ol, 4-(HYDROXYMERCURY)BENZOIC ACID, ... | | Authors: | Alterio, V, Esposito, D, Di Fiore, A, De Simone, G. | | Deposit date: | 2016-05-05 | | Release date: | 2016-10-19 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Benzoxaborole as a new chemotype for carbonic anhydrase inhibition.
Chem.Commun.(Camb.), 52, 2016
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6X19
 | | Non peptide agonist CHU-128, bound to Glucagon-Like peptide-1 (GLP-1) Receptor | | Descriptor: | 3-{(1S)-1-[5-(2,2-dimethylmorpholin-4-yl)-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl]butyl}-1,2,4-oxadiazol-5(4H)-one, Glucagon-like peptide 1 receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Belousoff, M.J, Zhang, X, Danev, R. | | Deposit date: | 2020-05-18 | | Release date: | 2020-09-09 | | Last modified: | 2025-06-04 | | Method: | ELECTRON MICROSCOPY (2.1 Å) | | Cite: | Differential GLP-1R Binding and Activation by Peptide and Non-peptide Agonists.
Mol.Cell, 80, 2020
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5CVP
 | | Structure of Xoo1075, a peptide deformylase from Xanthomonas oryzae pv oryze, in complex with fragment 571 | | Descriptor: | 1-(4-chlorophenyl)-N-methylmethanesulfonamide, ACETATE ION, CADMIUM ION, ... | | Authors: | Ngo, H.P.T, Kang, L.W. | | Deposit date: | 2015-07-27 | | Release date: | 2016-08-03 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of Xoo1075, a peptide deformylase from Xanthomonas oryzae pv oryze, in complex with fragment 571
To Be Published
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6TVN
 | | Crystal Structure of 5-bromoindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase | | Descriptor: | 5-bromanyl-1,3-dihydroindol-2-one, MAGNESIUM ION, Tyrosine-protein kinase BTK, ... | | Authors: | Brear, P, Wagstaff, J, Hyvonen, M. | | Deposit date: | 2020-01-10 | | Release date: | 2020-11-25 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Crystal Structure of 1-methylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C
To Be Published
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3LNT
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