5TB4
 
 | | Structure of rabbit RyR1 (EGTA-only dataset, class 4) | | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP1B, Ryanodine receptor 1, ZINC ION | | Authors: | Clarke, O.B, des Georges, A, Zalk, R, Marks, A.R, Hendrickson, W.A, Frank, J. | | Deposit date: | 2016-09-11 | | Release date: | 2016-10-12 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (4.5 Å) | | Cite: | Structural Basis for Gating and Activation of RyR1.
Cell, 167, 2016
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7U1Y
 | | Structure of SPAC806.04c protein from fission yeast bound to AlF4 and Co2+ | | Descriptor: | COBALT (II) ION, Damage-control phosphatase SPAC806.04c, POTASSIUM ION, ... | | Authors: | Jacewicz, A, Sanchez, A.M, Shuman, S. | | Deposit date: | 2022-02-22 | | Release date: | 2022-06-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Fission yeast Duf89 and Duf8901 are cobalt/nickel-dependent phosphatase-pyrophosphatases that act via a covalent aspartyl-phosphate intermediate.
J.Biol.Chem., 298, 2022
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6EZX
 | | CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-17-oxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide | | Descriptor: | (3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide, Cathepsin L1 | | Authors: | Banner, D.W, Benz, J, Kuglstatter, A. | | Deposit date: | 2017-11-16 | | Release date: | 2018-04-11 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
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5KJN
 | | SMYD2 in complex with AZ506 | | Descriptor: | (R,R)-2,3-BUTANEDIOL, 5-[2-[4-[2-(1~{H}-indol-3-yl)ethyl]piperazin-1-yl]phenyl]-~{N}-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide, N-lysine methyltransferase SMYD2, ... | | Authors: | Ferguson, A. | | Deposit date: | 2016-06-20 | | Release date: | 2016-12-07 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.72 Å) | | Cite: | Design, Synthesis, and Biological Activity of Substrate Competitive SMYD2 Inhibitors.
J. Med. Chem., 59, 2016
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1L44
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7XFA
 | | Structure of human Galectin-3 CRD in complex with monosaccharide inhibitor | | Descriptor: | (2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[2-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol, Galectin-3 | | Authors: | Shukla, J, Raman, S, Ghosh, K. | | Deposit date: | 2022-04-01 | | Release date: | 2022-10-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (0.98 Å) | | Cite: | Identification of Monosaccharide Derivatives as Potent, Selective, and Orally Bioavailable Inhibitors of Human and Mouse Galectin-3.
J.Med.Chem., 65, 2022
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4B74
 | | Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function | | Descriptor: | (2S)-4-[(2-ammonioethyl)amino]-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3 | | Authors: | Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H. | | Deposit date: | 2012-08-16 | | Release date: | 2012-10-03 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function
Nat.Chem.Biol., 8, 2012
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9D7R
 | | Crystal structure of the wild-type Thermus thermophilus 70S ribosome in complex with Fva1 antimicrobial peptide, mRNA, A-site release factor 1, and deacylated P-site and E-site tRNAphe at 2.70A resolution | | Descriptor: | 16S Ribosomal RNA, 23S Ribosomal RNA, 30S ribosomal protein S10, ... | | Authors: | Aleksandrova, E.V, Huang, W, Baliga, C, Atkinson, G.C, Vazquez-Laslop, N, Mankin, A.S, Polikanov, Y.S. | | Deposit date: | 2024-08-17 | | Release date: | 2024-11-13 | | Last modified: | 2025-03-19 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Activity, structure, and diversity of Type II proline-rich antimicrobial peptides from insects.
Embo Rep., 25, 2024
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5DB2
 | | Menin in complex with MI-389 | | Descriptor: | 2-{2-cyano-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indol-1-yl}aceta mide, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Pollock, J, Dmitry, B, Cierpicki, T, Grembecka, J. | | Deposit date: | 2015-08-20 | | Release date: | 2016-03-30 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Property Focused Structure-Based Optimization of Small Molecule Inhibitors of the Protein-Protein Interaction between Menin and Mixed Lineage Leukemia (MLL).
J.Med.Chem., 59, 2016
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7AP5
 | | Crystal structure of phycoerythrin from cyanobacterium Nostoc sp. WR13 contains multiple stacks of hexameric assemblies which resemble the rods of phycobilisome. | | Descriptor: | 1,2-ETHANEDIOL, 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, ... | | Authors: | Patel, H.M, Roszak, A.W, Cogdell, R.J, Madamwar, D, Liu, H, Gross, M.L, Blankenship, R.E. | | Deposit date: | 2020-10-15 | | Release date: | 2021-11-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.131 Å) | | Cite: | The crystal stacks of hexameric assemblies of phycoerythrin from cyanobacterium Nostoc sp. WR13 resemble rods of phycobilisome
To Be Published
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6QR0
 | | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with inhibitor | | Descriptor: | 5-azanyl-3-[1-(pyridin-4-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile, SULFATE ION, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | | Deposit date: | 2019-02-19 | | Release date: | 2019-09-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Development of Inhibitors against Mycobacterium abscessus tRNA (m1G37) Methyltransferase (TrmD) Using Fragment-Based Approaches.
J.Med.Chem., 62, 2019
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1L96
 | | STRUCTURE OF A HINGE-BENDING BACTERIOPHAGE T4 LYSOZYME MUTANT, ILE3-> PRO | | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, T4 LYSOZYME | | Authors: | Dixon, M, Shewchuk, L, Matthews, B.W. | | Deposit date: | 1992-02-11 | | Release date: | 1993-10-31 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of a hinge-bending bacteriophage T4 lysozyme mutant, Ile3-->Pro.
J.Mol.Biol., 227, 1992
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5YQW
 | | Structure and function of a novel periplasmic chitooligosaccharide-binding protein from marine Vibrio bacteria | | Descriptor: | 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, NICKEL (II) ION, ... | | Authors: | Suginta, W, Sritho, N, Ranok, A, Kitaoku, Y, Bulmer, D.M, van den Berg, B, Fukamizo, T. | | Deposit date: | 2017-11-08 | | Release date: | 2018-02-21 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Structure and function of a novel periplasmic chitooligosaccharide-binding protein from marineVibriobacteria.
J. Biol. Chem., 293, 2018
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3IE2
 | | Crystal Structure of H400V mutant TTHA0252 from Thermus thermophilus HB8 | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Ribonuclease TTHA0252, SULFATE ION, ... | | Authors: | Ishikawa, H, Nakagawa, N, Kuramitsu, S, Yokoyama, S, Masui, R, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2009-07-22 | | Release date: | 2009-08-04 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structure of H400V mutant TTHA0252 from Thermus thermophilus HB8
To be Published
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5DCH
 | | Crystal structure of Pseudomonas aeruginosa DsbA E82I in complex with MIPS-0000851 (3-[(2-METHYLBENZYL)SULFANYL]-4H-1,2,4-TRIAZOL-4-AMINE) | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[(2-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine, GLYCEROL, ... | | Authors: | McMahon, R.M, Martin, J.L. | | Deposit date: | 2015-08-24 | | Release date: | 2016-10-05 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.447 Å) | | Cite: | Fragment library screening identifies hits that bind to the non-catalytic surface of Pseudomonas aeruginosa DsbA1.
PLoS ONE, 12, 2017
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1LAI
 | | Solution Structure of the B-DNA Duplex CGCGGTGTCCGCG. | | Descriptor: | 5'-D(*CP*GP*CP*GP*GP*AP*CP*AP*CP*CP*GP*CP*G)-3', 5'-D(*CP*GP*CP*GP*GP*TP*GP*TP*CP*CP*GP*CP*G)-3' | | Authors: | Weisenseel, J.P, Reddy, G.R, Marnett, L.J, Stone, M.P. | | Deposit date: | 2002-03-28 | | Release date: | 2002-04-17 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Structure of an oligodeoxynucleotide containing a 1,N(2)-propanodeoxyguanosine adduct positioned in a palindrome derived from the Salmonella typhimurium hisD3052 gene: Hoogsteen pairing at pH 5.2.
Chem.Res.Toxicol., 15, 2002
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5DDE
 | | Menin in complex with MI-859 | | Descriptor: | 1,2-ETHANEDIOL, 6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine, DIMETHYL SULFOXIDE, ... | | Authors: | Pollock, J, Dmitry, B, Cierpicki, T, Grembecka, J. | | Deposit date: | 2015-08-24 | | Release date: | 2015-09-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Rational Design of Orthogonal Multipolar Interactions with Fluorine in Protein-Ligand Complexes.
J.Med.Chem., 58, 2015
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5FP6
 | | Structure of cyclin-dependent kinase 2 with small-molecule ligand 3-(4,7-dichloro-1H-indol-3-yl)prop-2-yn-1-ol (AT17833) in an alternate binding site. | | Descriptor: | 3-(4,7-dichloro-1H-indol-3-yl)prop-2-yn-1-ol, CYCLIN-DEPENDENT KINASE 2 | | Authors: | Jhoti, H, Ludlow, R.F, O'Reilly, M, Saini, H.K, Tickle, I.J, Verdonk, M. | | Deposit date: | 2015-11-27 | | Release date: | 2015-12-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening.
Proc.Natl.Acad.Sci.USA, 112, 2015
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3IHB
 | | Crystal Structure Analysis of Mglu in its tris and glutamate form | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLUTAMIC ACID, Salt-tolerant glutaminase | | Authors: | Yoshimune, K, Shirakihara, Y. | | Deposit date: | 2009-07-29 | | Release date: | 2010-01-19 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of salt-tolerant glutaminase from Micrococcus luteus K-3 in the presence and absence of its product l-glutamate and its activator Tris
Febs J., 277, 2010
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1QRP
 | | Human pepsin 3A in complex with a phosphonate inhibitor IVA-VAL-VAL-LEU(P)-(O)PHE-ALA-ALA-OME | | Descriptor: | PEPSIN 3A, methyl N-[(2S)-2-({(S)-hydroxy[(1R)-3-methyl-1-{[N-(3-methylbutanoyl)-L-valyl-L-valyl]amino}butyl]phosphoryl}oxy)-3-phenylpropanoyl]-L-alanyl-L-alaninate | | Authors: | Fujinaga, M, Cherney, M.M, Tarasova, N.I, Bartlett, P.A, Hanson, J.E, James, M.N.G. | | Deposit date: | 1999-06-15 | | Release date: | 1999-06-18 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structural study of the complex between human pepsin and a phosphorus-containing peptidic -transition-state analog.
Acta Crystallogr.,Sect.D, 56, 2000
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7ATE
 | | Cytochrome c oxidase structure in P-state | | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CALCIUM ION, ... | | Authors: | Kolbe, F, Safarian, S, Michel, H. | | Deposit date: | 2020-10-30 | | Release date: | 2021-12-01 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (2.4 Å) | | Cite: | Cytochrome c oxidase structure in P-state
To Be Published
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6QQO
 | | Aplysia californica AChBP in complex with 2-Fluoro-(carbamoylpyridinyl)deschloroepibatidine analogue (3) | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-3-carboxamide, ... | | Authors: | Bueno, R.V, Davis, S, Dawson, A, Hunter, W.N. | | Deposit date: | 2019-02-18 | | Release date: | 2020-03-18 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Interactions between 2'-fluoro-(carbamoylpyridinyl)deschloroepibatidine analogues and acetylcholine-binding protein inform on potent antagonist activity against nicotinic receptors
Acta Crystallogr.,Sect.D, 78, 2022
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7AU3
 | | Cytochrome c oxidase structure in F-state | | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, CALCIUM ION, COPPER (II) ION, ... | | Authors: | Kolbe, F, Safarian, S, Michel, H. | | Deposit date: | 2020-11-02 | | Release date: | 2021-12-01 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (2.56 Å) | | Cite: | Cytochrome c oxidase structure in F-state
To Be Published
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5DIF
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8IOU
 | | Structure of SARS-CoV-2 XBB.1 spike glycoprotein in complex with ACE2 (1-up state) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, ... | | Authors: | Anraku, Y, Kita, S, Yajima, H, Sasaki, J, Sasaki-Tabata, K, Maenaka, K, Hashiguchi, T. | | Deposit date: | 2023-03-13 | | Release date: | 2023-05-24 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.18 Å) | | Cite: | Virological characteristics of the SARS-CoV-2 XBB variant derived from recombination of two Omicron subvariants.
Nat Commun, 14, 2023
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