4OGV
 
 | | Co-Crystal Structure of MDM2 with Inhibitor Compound 49 | | Descriptor: | E3 ubiquitin-protein ligase Mdm2, [(2S,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid | | Authors: | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | | Deposit date: | 2014-01-16 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.197 Å) | | Cite: | Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres.
J.Med.Chem., 57, 2014
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3HON
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4OHU
 | | Crystal structure of Mycobacterium tuberculosis InhA in complex with inhibitor PT92 | | Descriptor: | 2-(2-bromophenoxy)-5-hexylphenol, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Li, H.J, Pan, P, Lai, C.T, Liu, N, Yu, W, Garcia-Diaz, M, Simmerling, C, Tonge, P.J. | | Deposit date: | 2014-01-18 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.598 Å) | | Cite: | A Structural and Energetic Model for the Slow-Onset Inhibition of the Mycobacterium tuberculosis Enoyl-ACP Reductase InhA.
Acs Chem.Biol., 9, 2014
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7OVW
 | | Binding domain of botulinum neurotoxin E in complex with GD1a | | Descriptor: | N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-galactopyranose-(1-4)-beta-D-galactopyranose, N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-galactopyranose-(1-4)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose, Neurotoxin type E | | Authors: | Masuyer, G, Stenmark, P. | | Deposit date: | 2021-06-15 | | Release date: | 2021-08-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Mechanism of Ganglioside Receptor Recognition by Botulinum Neurotoxin Serotype E.
Int J Mol Sci, 22, 2021
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5KAE
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2LBR
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3V46
 | | Crystal Structure of Yeast Cdc73 C-Terminal Domain | | Descriptor: | Cell division control protein 73 | | Authors: | Amrich, C.G, VanDemark, A.P. | | Deposit date: | 2011-12-14 | | Release date: | 2012-02-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.549 Å) | | Cite: | Cdc73 subunit of Paf1 complex contains C-terminal Ras-like domain that promotes association of Paf1 complex with chromatin.
J.Biol.Chem., 287, 2012
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7U9I
 | | Co-crystal structure of human CARM1 in complex with MT556 inhibitor | | Descriptor: | 7-[5-S-(4-{[(4-ethylpyridin-3-yl)methyl]amino}butyl)-5-thio-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Histone-arginine methyltransferase CARM1, UNKNOWN ATOM OR ION | | Authors: | Zeng, H, Perveen, S, Dong, A, Hutchinson, A, Seitova, A, Gibson, E, Hajian, T, Li, Y, Gao, Y.D, Schneider, S, Siliphaivanh, P, Sloman, D, Nicholson, B, Fischer, C, Hicks, J, Vedadi, M, Brown, P.J, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | | Deposit date: | 2022-03-10 | | Release date: | 2023-01-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Co-crystal structure of human CARM1 in complex with MT556 inhibitor
To Be Published
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3HME
 | | Crystal structure of human bromodomain containing 9 isoform 1 (BRD9) | | Descriptor: | Bromodomain-containing protein 9 | | Authors: | Filippakopoulos, P, Eswaran, J, Keates, T, Picaud, S, Roos, A, Chaikuad, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-05-29 | | Release date: | 2009-06-23 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Histone recognition and large-scale structural analysis of the human bromodomain family.
Cell(Cambridge,Mass.), 149, 2012
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1HIB
 | | THE STRUCTURE OF AN INTERLEUKIN-1 BETA MUTANT WITH REDUCED BIOACTIVITY SHOWS MULTIPLE SUBTLE CHANGES IN CONFORMATION THAT AFFECT PROTEIN-PROTEIN RECOGNITION | | Descriptor: | INTERLEUKIN-1 BETA | | Authors: | Camacho, N.P, Smith, D.R, Goldman, A, Schneider, B, Green, D, Young, P.R, Berman, H.M. | | Deposit date: | 1993-03-29 | | Release date: | 1994-01-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of an interleukin-1 beta mutant with reduced bioactivity shows multiple subtle changes in conformation that affect protein-protein recognition.
Biochemistry, 32, 1993
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6TTZ
 | | Structure of the ClpP:ADEP4-complex from Staphylococcus aureus (open state) | | Descriptor: | ATP-dependent Clp protease proteolytic subunit, N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]heptanamide | | Authors: | Malik, I.T, Pereira, R, Vielberg, M.-T, Mayer, C, Straetener, J, Thomy, D, Famulla, K, Castro, H.C, Sass, P, Groll, M, Broetz-Oesterheldt, H. | | Deposit date: | 2019-12-30 | | Release date: | 2020-03-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Functional Characterisation of ClpP Mutations Conferring Resistance to Acyldepsipeptide Antibiotics in Firmicutes.
Chembiochem, 21, 2020
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2YKF
 | | Sensor region of a sensor histidine kinase | | Descriptor: | BROMIDE ION, PROBABLE SENSOR HISTIDINE KINASE PDTAS, SULFATE ION | | Authors: | Preu, J, Panjikar, S, Morth, P, Jaiswal, R, Karunakar, P, Tucker, P.A. | | Deposit date: | 2011-05-26 | | Release date: | 2012-06-06 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Sensor Region of the Ubiquitous Cytosolic Sensor Kinase, Pdtas, Contains Pas and Gaf Domain Sensing Modules.
J.Struct.Biol., 177, 2012
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5H9O
 | | Complex of Murine endoplasmic reticulum alpha-glucosidase II with D-Glucose | | Descriptor: | 1,2-ETHANEDIOL, 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: | 2015-12-29 | | Release date: | 2016-07-27 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.37 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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3HSE
 | | Crystal structure of Staphylococcus aureus protein SarZ in reduced form | | Descriptor: | HTH-type transcriptional regulator sarZ | | Authors: | Poor, C.B, Duguid, E, Rice, P.A, He, C. | | Deposit date: | 2009-06-10 | | Release date: | 2009-07-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal structures of the reduced, sulfenic acid, and mixed disulfide forms of SarZ, a redox active global regulator in Staphylococcus aureus.
J.Biol.Chem., 284, 2009
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5DKC
 | | Crystal structure of the bromodomain of human BRM (SMARCA2) in complex with PFI-3 chemical probe | | Descriptor: | (2E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(pyridin-2-yl)-2,5-diazabicyclo[2.2.1]hept-2-yl]prop-2-en-1-one, Probable global transcription activator SNF2L2, ZINC ION | | Authors: | Tallant, C, Owen, D.R, Gerstenberger, B.S, Fedorov, O, Savitsky, P, Nunez-Alonso, G, Fonseca, M, Krojer, T, Filippakopoulos, P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Muller, S, Knapp, S. | | Deposit date: | 2015-09-03 | | Release date: | 2015-10-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of the bromodomain of human BRM (SMARCA2) in complex with PFI-3 chemical probe
To Be Published
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6DVH
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3UNQ
 | | Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor | | Descriptor: | 1,2-ETHANEDIOL, BENZAMIDINE, CALCIUM ION, ... | | Authors: | Tziridis, A, Neumann, P, Kolenko, P, Stubbs, M.T. | | Deposit date: | 2011-11-16 | | Release date: | 2012-11-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Biol.Chem., 395, 2014
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6TR2
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6DVR
 | | Crystal structure of human CARM1 with (R)-SKI-72 | | Descriptor: | (2R,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(benzylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]hexanamide (non-preferred name), 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, Histone-arginine methyltransferase CARM1, ... | | Authors: | Dong, A, Zeng, H, Hutchinson, A, Seitova, A, Luo, M, Cai, X.C, Ke, W, Wang, J, Shi, C, Zheng, W, Lee, J.P, Ibanez, G, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-06-25 | | Release date: | 2018-07-25 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Crystal structure of human CARM1 with (R)-SKI-72
to be published
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1DFN
 | | CRYSTAL STRUCTURE OF DEFENSIN HNP-3, AN AMPHIPHILIC DIMER: MECHANISMS OF MEMBRANE PERMEABILIZATION | | Descriptor: | DEFENSIN HNP-3 | | Authors: | Hill, C.P, Yee, J, Selsted, M.E, Eisenberg, D. | | Deposit date: | 1991-01-18 | | Release date: | 1992-07-15 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of defensin HNP-3, an amphiphilic dimer: mechanisms of membrane permeabilization.
Science, 251, 1991
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1DFQ
 | | THE HC FRAGMENT OF TETANUS TOXIN COMPLEXED WITH SIALIC ACID | | Descriptor: | N-acetyl-beta-neuraminic acid, TETANUS TOXIN HC | | Authors: | Emsley, P, Fotinou, C, Black, I, Fairweather, N.F, Charles, I.G, Watts, C, Hewitt, E, Isaacs, N.W. | | Deposit date: | 1999-11-20 | | Release date: | 2000-03-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The structures of the H(C) fragment of tetanus toxin with carbohydrate subunit complexes provide insight into ganglioside binding.
J.Biol.Chem., 275, 2000
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6U24
 | | NMR solution structure of triazole bridged SFTI-1 | | Descriptor: | 1-methyl-1H-1,2,3-triazole, GLY-ARG-ALA-THR-LYS-SER-ILE-PRO-PRO-ILE-ALA-PHE-PRO-ASP | | Authors: | White, A.M, Harvey, P.J, Durek, T, Craik, D.J. | | Deposit date: | 2019-08-19 | | Release date: | 2020-07-01 | | Last modified: | 2020-07-15 | | Method: | SOLUTION NMR | | Cite: | Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides.
Angew.Chem.Int.Ed.Engl., 59, 2020
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4OSD
 | | Dimer of a C-terminal fragment of phage T4 gp5 beta-helix | | Descriptor: | 9-OCTADECENOIC ACID, MAGNESIUM ION, PALMITIC ACID, ... | | Authors: | Buth, S.A, Leiman, P.G, Shneider, M.M. | | Deposit date: | 2014-02-12 | | Release date: | 2015-02-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structure and Biophysical Properties of a Triple-Stranded Beta-Helix Comprising the Central Spike of Bacteriophage T4.
Viruses, 7, 2015
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4Z9B
 | | Crystal structure of Low Molecular Weight Protein Tyrosine Phosphatase isoform A complexed with benzylphosphonic acid | | Descriptor: | Low molecular weight phosphotyrosine protein phosphatase, benzylphosphonic acid | | Authors: | Fonseca, E.M.B, Trivella, D.B.B, Scorsato, V, Dias, M.P, de Oliveira, F.L, Miranda, P.C.M.L, Aparicio, R. | | Deposit date: | 2015-04-10 | | Release date: | 2015-07-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Crystal structures of the apo form and a complex of human LMW-PTP with a phosphonic acid provide new evidence of a secondary site potentially related to the anchorage of natural substrates.
Bioorg.Med.Chem., 23, 2015
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1N4B
 | | Solution Structure of the undecamer CGAAAC*TTTCG | | Descriptor: | 5'-D(*CP*GP*AP*AP*AP*CP*TP*TP*TP*CP*G)-3', 5'-D(*CP*GP*AP*AP*AP*D00*TP*TP*TP*CP*G)-3' | | Authors: | Webba da Silva, M, Noronha, A.M, Noll, D.M, Miller, P.S, Colvin, O.M, Gamcsik, M.P. | | Deposit date: | 2002-10-30 | | Release date: | 2003-11-04 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Solution Structure of a DNA Duplex Containing
Mispair-Aligned N4C-Ethyl-N4C
Interstrand Cross-Linked Cytosines
Biochemistry, 41, 2002
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