8GB2
 
 | | Crystal structure of Apo-SAMHD1 | | Descriptor: | Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, FE (III) ION | | Authors: | Egleston, M, Dong, L, Howlader, A.H, Bhat, S, Orris, B, Bianchet, M.A, Greenberg, M.M, Stivers, J.T. | | Deposit date: | 2023-02-24 | | Release date: | 2023-06-07 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (3.07 Å) | | Cite: | Deoxyguanosine-Linked Bifunctional Inhibitor of SAMHD1 dNTPase Activity and Nucleic Acid Binding.
Acs Chem.Biol., 18, 2023
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6SCG
 | | Structure of AdhE form 1 | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Aldehyde-alcohol dehydrogenase, ... | | Authors: | Lovering, A.L, Bragginton, E. | | Deposit date: | 2019-07-24 | | Release date: | 2020-08-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | High-resolution structure of the alcohol dehydrogenase domain of the bifunctional bacterial enzyme AdhE.
Acta Crystallogr.,Sect.F, 76, 2020
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5EV3
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8E3W
 | | BRD4-D1 in complex with BET inhibitor | | Descriptor: | (4P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-2-methylisoquinolin-1(2H)-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | Authors: | Gorman, M.A, Fitzgerald, C.G.D, White, J.M, Parker, M.W. | | Deposit date: | 2022-08-17 | | Release date: | 2023-03-29 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Bromodomain and extraterminal protein-targeted probe enables tumour visualisation in vivo using positron emission tomography.
Chem.Commun.(Camb.), 59, 2023
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5D1D
 | | Crystal structure of P91L-Y306F HDAC8 in complex with a tetrapeptide substrate | | Descriptor: | HDAC8 Fluor de Lys tetrapeptide substrate, Histone deacetylase 8, POTASSIUM ION, ... | | Authors: | Decroos, C, Christianson, N.H, Gullett, L.E, Bowman, C.M, Christianson, K.E, Deardorff, M.A, Christianson, D.W. | | Deposit date: | 2015-08-04 | | Release date: | 2015-10-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.011 Å) | | Cite: | Biochemical and Structural Characterization of HDAC8 Mutants Associated with Cornelia de Lange Syndrome Spectrum Disorders.
Biochemistry, 54, 2015
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8DYR
 | | BRD4-D1 in complex with BET inhibitor | | Descriptor: | (4P,6P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-2-methylisoquinolin-1(2H)-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | Authors: | Gorman, M.A, Fitzgerald, C.G.D, White, J.M, Parker, M.W. | | Deposit date: | 2022-08-04 | | Release date: | 2023-03-29 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Bromodomain and extraterminal protein-targeted probe enables tumour visualisation in vivo using positron emission tomography.
Chem.Commun.(Camb.), 59, 2023
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6SQ5
 | | Crystal structure of M. tuberculosis InhA in complex with NAD+ and 3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid | | Descriptor: | (~{E})-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid, Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Mendes, V, Sabbah, M, Coyne, A.G, Abell, C, Blundell, T.L. | | Deposit date: | 2019-09-03 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Fragment-Based Design ofMycobacterium tuberculosisInhA Inhibitors.
J.Med.Chem., 63, 2020
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6PJB
 | | HIV-1 Protease NL4-3 WT in Complex with Lopinavir | | Descriptor: | N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-06-28 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.984 Å) | | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere.
J.Med.Chem., 63, 2020
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5CPK
 | | Nucleosome containing methylated Sat2L DNA | | Descriptor: | DNA (145-MER), Histone H2A type 1-B/E, Histone H2B type 1-J, ... | | Authors: | Osakabe, A, Arimura, Y, Adachi, F, Maehara, K, Ohkawa, Y, Kurumizaka, H. | | Deposit date: | 2015-07-21 | | Release date: | 2015-10-28 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.632 Å) | | Cite: | Influence of DNA methylation on positioning and DNA flexibility of nucleosomes with pericentric satellite DNA.
Open Biology, 5, 2015
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5LUU
 | | Structure of the first bromodomain of BRD4 with a pyrazolo[4,3-c]pyridin fragment | | Descriptor: | 1,2-ETHANEDIOL, 1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Knapp, S, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-11 | | Release date: | 2016-10-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening.
ACS Med Chem Lett, 7, 2016
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5NVW
 | | pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(cyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 6) | | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-(cyclopropylcarbonylamino)-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Gadd, M.S, Soares, P, Galdeano, C, Ciulli, A. | | Deposit date: | 2017-05-04 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298).
J. Med. Chem., 61, 2018
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3S4D
 | | Lactose phosphorylase in a ternary complex with cellobiose and sulfate | | Descriptor: | Lactose Phosphorylase, SULFATE ION, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose | | Authors: | Van Hoorebeke, A, Stout, J, Soetaert, W, Van Beeumen, J, Desmet, T, Savvides, S. | | Deposit date: | 2011-05-19 | | Release date: | 2012-06-27 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Cellobiose phosphorylase: reconstructing the structural itinerary along the catalytic pathway
To be Published
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7AB7
 | | Structure of Chloroflexus aggregans flavin based fluorescent protein (CagFbFP) I52T Q148K variant | | Descriptor: | FLAVIN MONONUCLEOTIDE, GLYCEROL, Multi-sensor hybrid histidine kinase, ... | | Authors: | Remeeva, A, Nazarenko, V, Kovalev, K, Gushchin, I. | | Deposit date: | 2020-09-06 | | Release date: | 2021-04-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The molecular basis of spectral tuning in blue- and red-shifted flavin-binding fluorescent proteins.
J.Biol.Chem., 296, 2021
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3P9Z
 | | Crystal structure of uroporphyrinogen-III synthetase from Helicobacter pylori 26695 | | Descriptor: | MALONATE ION, Uroporphyrinogen III cosynthase (HemD) | | Authors: | Nocek, B, Stein, A, Chhor, G, Fenske, R.J, Buck, K, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2010-10-18 | | Release date: | 2010-11-03 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of uroporphyrinogen-III synthetase from Helicobacter pylori 26695
To be Published
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6BSD
 | | DDR1 bound to Dasatinib | | Descriptor: | Epithelial discoidin domain-containing receptor 1, N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE | | Authors: | Georghiou, G, Seeliger, M.A. | | Deposit date: | 2017-12-02 | | Release date: | 2018-12-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.606 Å) | | Cite: | What Makes a Kinase Promiscuous for Inhibitors?
Cell Chem Biol, 26, 2019
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5K92
 | | Crystal Structure of an apo Tris-thiolate Binding Site in a de novo Three Stranded Coiled Coil Peptide | | Descriptor: | Apo-(CSL16C)3, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Ruckthong, L, Zastrow, M.L, Stuckey, J.A, Pecoraro, V.L. | | Deposit date: | 2016-05-31 | | Release date: | 2016-08-31 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | A Crystallographic Examination of Predisposition versus Preorganization in de Novo Designed Metalloproteins.
J.Am.Chem.Soc., 138, 2016
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6M5N
 | | Apo-Form Structure of Borneol Dehydrogenase | | Descriptor: | ACETATE ION, Borneol dehydrogenase, SULFATE ION | | Authors: | Khine, A.A, Huang, K.F, Ko, T.P, Chen, H.P. | | Deposit date: | 2020-03-11 | | Release date: | 2020-07-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Structural characterization of borneol dehydrogenase from Pseudomonas sp. TCU-HL1
Acta Crystallogr.,Sect.F, 76, 2020
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1KJH
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6PJL
 | | HIV-1 Protease NL4-3 WT in Complex with LR3-95 | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-alloisoleucyl]amino}-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3, SULFATE ION | | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | | Deposit date: | 2019-06-28 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.993 Å) | | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere.
J.Med.Chem., 63, 2020
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8QI8
 | | Cryogenic temperature dark state structure of CrPhotLOV1 | | Descriptor: | FLAVIN MONONUCLEOTIDE, Phototropin | | Authors: | Gotthard, G, Mous, S, Weinert, T, Maia, R.N.A, James, D, Dworkowski, F, Gashi, D, Antonia, F, Wang, M, Panepucci, E, Ozerov, D, Schertler, G.F.X, Heberle, J, Standfuss, J, Nogly, P. | | Deposit date: | 2023-09-11 | | Release date: | 2024-07-24 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Capturing the blue-light activated state of the Phot-LOV1 domain from Chlamydomonas reinhardtii using time-resolved serial synchrotron crystallography.
Iucrj, 11, 2024
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6PKH
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5ET8
 | | Human muscle fructose-1,6-bisphosphatase in active R-state in complex with fructose-6-phosphate | | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, Fructose-1,6-bisphosphatase isozyme 2 | | Authors: | Barciszewski, J, Wisniewski, J, Kolodziejczyk, R, Dzugaj, A, Jaskolski, M, Rakus, D. | | Deposit date: | 2015-11-17 | | Release date: | 2016-11-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | T-to-R switch of muscle FBPase involves extreme changes of secondary and quaternary structure
To Be Published
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3ATV
 | | Crystal structure of human Hsp70 NBD in the ADP-bound and Mg ion-free state | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, Heat shock 70 kDa protein 1A/1B, ... | | Authors: | Arakawa, A, Handa, N, Shirouzu, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2011-01-13 | | Release date: | 2011-12-28 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Biochemical and structural studies on the high affinity of Hsp70 for ADP.
Protein Sci., 20, 2011
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5M4O
 | | Crystal structure of hydroquinone 1,2-dioxygenase from Sphingomonas sp. TTNP3 in complex with 4-nitrophenol | | Descriptor: | FE (III) ION, Hydroquinone dioxygenase large subunit, Hydroquinone dioxygenase small subunit, ... | | Authors: | Ferraroni, M, Da Vela, S, Scozzafava, A, Kolvenbach, B, Corvini, P.F.X. | | Deposit date: | 2016-10-18 | | Release date: | 2017-09-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The crystal structures of native hydroquinone 1,2-dioxygenase from Sphingomonas sp. TTNP3 and of substrate and inhibitor complexes.
Biochim. Biophys. Acta, 1865, 2017
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3X2Z
 | | Crystal structure of metallo-beta-lactamase in complex with nickel from Thermotoga maritima | | Descriptor: | NICKEL (II) ION, UPF0173 metal-dependent hydrolase TM_1162 | | Authors: | Choi, H.J, Kim, H.J, Matsuura, A, Mikami, B, Yoon, H.J, Lee, H.H. | | Deposit date: | 2015-01-07 | | Release date: | 2016-02-17 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Crystal structure of metallo-beta-lactamase in complex with nickel from Thermotoga maritima
To be Published
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