7Z8O
 
 | | Crystal structure of SARS-CoV-2 S RBD in complex with a stapled peptide | | Descriptor: | 2,4,6-tris(chloromethyl)-1,3,5-triazine, GLYCEROL, Spike protein S1, ... | | Authors: | Brear, P, Chen, L, Gaynor, K, Harman, M, Dods, R, Hyvonen, M. | | Deposit date: | 2022-03-18 | | Release date: | 2023-06-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (0.96 Å) | | Cite: | Multivalent bicyclic peptides are an effective antiviral modality that can potently inhibit SARS-CoV-2.
Nat Commun, 14, 2023
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6B1J
 | | Crystal structure KPC-2 beta-lactamase complexed with WCK 5107 by soaking | | Descriptor: | (2S,5R)-1-formyl-N'-[(3R)-piperidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide, 1,2-ETHANEDIOL, CITRIC ACID, ... | | Authors: | van den Akker, F, Nguyen, N.Q. | | Deposit date: | 2017-09-18 | | Release date: | 2018-08-01 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Strategic Approaches to Overcome Resistance against Gram-Negative Pathogens Using beta-Lactamase Inhibitors and beta-Lactam Enhancers: Activity of Three Novel Diazabicyclooctanes WCK 5153, Zidebactam (WCK 5107), and WCK 4234.
J. Med. Chem., 61, 2018
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7TJJ
 | | S. cerevisiae ORC bound to 84 bp ARS1 DNA and Cdc6 (state 1) with docked Orc6 N-terminal domain | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Cell division control protein 6, DNA, ... | | Authors: | Schmidt, J.M, Yang, R, Kumar, A, Hunker, O, Bleichert, F. | | Deposit date: | 2022-01-16 | | Release date: | 2022-10-05 | | Last modified: | 2025-06-04 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | A mechanism of origin licensing control through autoinhibition of S. cerevisiae ORC·DNA·Cdc6.
Nat Commun, 13, 2022
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2W52
 | | 2 beta-glucans (6-O-glucosyl-laminaritriose) in both donor and acceptor sites of GH16 Laminarinase 16A from Phanerochaete chrysosporium. | | Descriptor: | PUTATIVE LAMINARINASE, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[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, beta-D-glucopyranose-(1-3)-beta-D-glucopyranose-(1-3)-beta-D-glucopyranose, ... | | Authors: | Vasur, J, Kawai, R, Andersson, E, Igarashi, K, Sandgren, M, Samejima, M, Stahlberg, J. | | Deposit date: | 2008-12-03 | | Release date: | 2009-07-21 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | X-Ray Crystal Structures of Phanerochaete Chrysosporium Laminarinase 16A in Complex with Products from Lichenin and Laminarin Hydrolysis
FEBS J., 276, 2009
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8S7F
 | | Crystal structure of Escherichia coli LpxH in complex with EBL-2805 | | Descriptor: | MANGANESE (II) ION, N-[4-[4-[3,5-bis(chloranyl)phenyl]piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide, UDP-2,3-diacylglucosamine hydrolase | | Authors: | Sooriyaarachchi, S, Mowbray, S.L, Bergfors, T, Jones, T.A. | | Deposit date: | 2024-03-01 | | Release date: | 2024-09-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Design, synthesis, and in vitro biological evaluation of meta-sulfonamidobenzamide-based antibacterial LpxH inhibitors.
Eur.J.Med.Chem., 278, 2024
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2A3X
 | | Decameric crystal structure of human serum amyloid P-component bound to Bis-1,2-{[(Z)-2carboxy- 2-methyl-1,3-dioxane]- 5-yloxycarbonyl}-piperazine | | Descriptor: | BIS-1,2-{[(Z)-2CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBONYL}-PIPERAZINE, CALCIUM ION, Serum amyloid P-component | | Authors: | Ho, J.G, Kitov, P.I, Paszkiewicz, E, Sadowska, J, Bundle, D.R, Ng, K.K. | | Deposit date: | 2005-06-27 | | Release date: | 2005-07-26 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Ligand-assisted Aggregation of Proteins: DIMERIZATION OF SERUM AMYLOID P COMPONENT BY BIVALENT LIGANDS.
J.Biol.Chem., 280, 2005
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6GZV
 | | Identification of a druggable VP1-VP3 interprotomer pocket in the capsid of enteroviruses | | Descriptor: | 4-[[4-[1,3-bis(oxidanylidene)isoindol-2-yl]phenyl]sulfonylamino]benzoic acid, Capsid protein VP1, Capsid protein VP2, ... | | Authors: | Geraets, J.A, Flatt, J.W, Domanska, A, Butcher, S.J. | | Deposit date: | 2018-07-05 | | Release date: | 2019-06-05 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | A novel druggable interprotomer pocket in the capsid of rhino- and enteroviruses.
Plos Biol., 17, 2019
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8RYP
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7TQQ
 | | Structure of human TREX1-DNA complex | | Descriptor: | DNA (5'-D(P*TP*TP*GP*GP*CP*CP*GP*GP*CP*CP*AP*TP*C)-3'), Three-prime repair exonuclease 1 | | Authors: | Zhou, W, Richmond-Buccola, D, Kranzusch, P.J. | | Deposit date: | 2022-01-26 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural basis of human TREX1 DNA degradation and autoimmune disease.
Nat Commun, 13, 2022
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1B8Y
 | | X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXED WITH NON-PEPTIDE INHIBITORS: IMPLICATIONS FOR INHIBITOR SELECTIVITY | | Descriptor: | CALCIUM ION, PROTEIN (STROMELYSIN-1), SULFATE ION, ... | | Authors: | Pavlovsky, A.G, Williams, M.G, Ye, Q.-Z, Ortwine, D.F, Purchase II, C.F, White, A.D, Dhanaraj, V, Roth, B.D, Johnson, L.L, Hupe, D, Humblet, C, Blundell, T.L. | | Deposit date: | 1999-02-03 | | Release date: | 1999-08-31 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | X-ray structure of human stromelysin catalytic domain complexed with nonpeptide inhibitors: implications for inhibitor selectivity.
Protein Sci., 8, 1999
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5CNK
 | | mglur3 with glutamate | | Descriptor: | GLUTAMIC ACID, IODIDE ION, Metabotropic glutamate receptor 3 | | Authors: | Monn, J.A, Clawson, D.K. | | Deposit date: | 2015-07-17 | | Release date: | 2015-09-09 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Synthesis and Pharmacological Characterization of C4-(Thiotriazolyl)-substituted-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylates. Identification of (1R,2S,4R,5R,6R)-2-Amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid (LY2812223), a Highly Potent, Functionally Selective mGlu2 Receptor Agonist.
J.Med.Chem., 58, 2015
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4MZX
 | | Crystal Structure of Benzoylformate Decarboxylase Mutant T377L/A460Y | | Descriptor: | 2-{3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-4-METHYL-2-OXO-2,3-DIHYDRO-1,3-THIAZOL-5-YL}ETHYL TRIHYDROGEN DIPHOSPHATE, Benzoylformate decarboxlyase, CALCIUM ION, ... | | Authors: | Andrews, F.H, McLeish, M.J. | | Deposit date: | 2013-09-30 | | Release date: | 2015-04-01 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.558 Å) | | Cite: | Mechanistic and structural insight to an evolved benzoylformate decarboxylase with enhanced
activity towards pyruvate
To be Published
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6EPY
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7U8R
 | | Structure of porcine kidney V-ATPase with SidK, Rotary State 3 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ATPase H(+)-transporting lysosomal accessory protein 2, ATPase H+ transporting accessory protein 1, ... | | Authors: | Tan, Y.Z, Keon, K.A. | | Deposit date: | 2022-03-09 | | Release date: | 2022-07-06 | | Last modified: | 2024-02-14 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | CryoEM of endogenous mammalian V-ATPase interacting with the TLDc protein mEAK-7.
Life Sci Alliance, 5, 2022
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7U8Q
 | | Structure of porcine kidney V-ATPase with SidK, Rotary State 2 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ATPase H(+)-transporting lysosomal accessory protein 2, ATPase H+ transporting accessory protein 1, ... | | Authors: | Tan, Y.Z, Keon, K.A. | | Deposit date: | 2022-03-09 | | Release date: | 2022-07-06 | | Last modified: | 2024-02-14 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | CryoEM of endogenous mammalian V-ATPase interacting with the TLDc protein mEAK-7.
Life Sci Alliance, 5, 2022
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4N5R
 | | Hen egg-white lysozyme phased using free-electron laser data | | Descriptor: | 10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID, GADOLINIUM ATOM, Lysozyme C | | Authors: | Barends, T.R.M, Foucar, L, Botha, S, Doak, R.B, Shoeman, R.L, Nass, K, Koglin, J.E, Williams, G.J, Boutet, S, Messerschmidt, M, Schlichting, I. | | Deposit date: | 2013-10-10 | | Release date: | 2013-11-27 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | De novo protein crystal structure determination from X-ray free-electron laser data.
Nature, 505, 2014
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6GVJ
 | | Human Mps1 kinase domain with ordered activation loop | | Descriptor: | CHLORIDE ION, Dual specificity protein kinase TTK, GLYCEROL | | Authors: | Roorda, J.C, Hiruma, Y, Joosten, R.P, Perrakis, A. | | Deposit date: | 2018-06-21 | | Release date: | 2019-01-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | A crystal structure of the human protein kinase Mps1 reveals an ordered conformation of the activation loop.
Proteins, 87, 2019
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6B0V
 | | Crystal Structure of small molecule ARS-107 covalently bound to K-Ras G12C | | Descriptor: | 1-[3-(4-{[(4,5-dichloro-2-hydroxyphenyl)amino]acetyl}piperazin-1-yl)azetidin-1-yl]propan-1-one, CALCIUM ION, GTPase KRas, ... | | Authors: | Hansen, R, Peters, U, Babbar, A, Chen, Y, Feng, J, Janes, M.R, Li, L.-S, Ren, P, Liu, Y, Zarrinkar, P.P. | | Deposit date: | 2017-09-15 | | Release date: | 2018-05-16 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | The reactivity-driven biochemical mechanism of covalent KRASG12Cinhibitors.
Nat. Struct. Mol. Biol., 25, 2018
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5GVC
 | | Human Topoisomerase IIIb topo domain | | Descriptor: | DNA topoisomerase 3-beta-1, MAGNESIUM ION | | Authors: | Goto-Ito, S, Yamagata, A, Sato, Y, Takahashi, T.S, Fukai, S. | | Deposit date: | 2016-09-05 | | Release date: | 2017-06-14 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.436 Å) | | Cite: | Structural basis of the interaction between Topoisomerase III beta and the TDRD3 auxiliary factor
Sci Rep, 7, 2017
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9I7Z
 | | LecA in complex with 2-fluoro non-carbohydrate glycomimetic | | Descriptor: | 1,2-ETHANEDIOL, 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol, ACETATE ION, ... | | Authors: | Varrot, A. | | Deposit date: | 2025-02-03 | | Release date: | 2025-10-22 | | Last modified: | 2025-11-12 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | The Parkinson's Disease Drug Tolcapone and Analogues are Potent Glycomimetic Lectin Inhibitors of Pseudomonas aeruginosa LecA.
Angew.Chem.Int.Ed.Engl., 2025
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3N0W
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8RQI
 | | Structure of Rhizobium NopD with ubiquitin | | Descriptor: | NopD, Polyubiquitin-B, prop-2-en-1-amine | | Authors: | Reverter, D, Li, Y. | | Deposit date: | 2024-01-18 | | Release date: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Broad-spectrum ubiquitin/ubiquitin-like deconjugation activity of the rhizobial effector NopD from Bradyrhizobium (sp. XS1150).
Commun Biol, 7, 2024
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5J4O
 | | Structure of human erythrocytic Spectrin alpha chain repeats 16-17 | | Descriptor: | 1,2-ETHANEDIOL, Spectrin alpha chain, erythrocytic 1, ... | | Authors: | Cutts, E.E, Vakonakis, I. | | Deposit date: | 2016-04-01 | | Release date: | 2017-04-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Interactions of Plasmodium falciparum KAHRP and PfEMP1 with the host cytoskeleton suggest a model for cytoadherent protrusions on the infected erythrocyte surface
To Be Published
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5H5A
 | | Mdm12 from K. lactis (1-239), Lys residues are uniformly dimethyl modified | | Descriptor: | Mitochondrial distribution and morphology protein 12, POTASSIUM ION, [(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate | | Authors: | Kawano, S, Quinbara, S, Endo, T. | | Deposit date: | 2016-11-04 | | Release date: | 2017-11-08 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Structure-function insights into direct lipid transfer between membranes by Mmm1-Mdm12 of ERMES
J. Cell Biol., 217, 2018
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5ITY
 | | Crystal Structure of Human NEIL1(P2G) bound to duplex DNA containing Thymine Glycol | | Descriptor: | DNA (26-MER), Endonuclease 8-like 1, GLYCEROL | | Authors: | Zhu, C, Lu, L, Zhang, J, Yue, Z, Song, J, Zong, S, Liu, M, Stovicek, O, Gao, Y, Yi, C. | | Deposit date: | 2016-03-17 | | Release date: | 2016-07-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Tautomerization-dependent recognition and excision of oxidation damage in base-excision DNA repair
Proc.Natl.Acad.Sci.USA, 113, 2016
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