4GW8
 
 | | Human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and Leucettine L41 | | Descriptor: | 1,2-ETHANEDIOL, 5-(1,3-benzodioxol-5-ylmethyl)-2-(phenylamino)-4H-imidazol-4-one, Consensus peptide (Pimtide), ... | | Authors: | Filippakopoulos, P, Bullock, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Meijer, L, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-09-01 | | Release date: | 2012-10-03 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Selectivity, cocrystal structures, and neuroprotective properties of leucettines, a family of protein kinase inhibitors derived from the marine sponge alkaloid leucettamine B.
J.Med.Chem., 55, 2012
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3G4G
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2VN4
 | | Glycoside Hydrolase Family 15 Glucoamylase from Hypocrea jecorina | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Bott, R, Sandgren, M, Hansson, H. | | Deposit date: | 2008-01-30 | | Release date: | 2008-05-20 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Three-Dimensional Structure of an Intact Glycoside Hydrolase Family 15 Glucoamylase from Hypocrea Jecorina.
Biochemistry, 47, 2008
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4D9P
 | | Crystal structure of B. anthracis DHPS with compound 17 | | Descriptor: | (3R)-3-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid, Dihydropteroate Synthase, SULFATE ION | | Authors: | Hammoudeh, D, Lee, R.E, White, S.W. | | Deposit date: | 2012-01-11 | | Release date: | 2012-03-28 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Structure-Based Design of Novel Pyrimido[4,5-c]pyridazine Derivatives as Dihydropteroate Synthase Inhibitors with Increased Affinity.
Chemmedchem, 7, 2012
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4GOQ
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2QXG
 | | Crystal Structure of Human Kallikrein 7 in Complex with Ala-Ala-Phe-chloromethylketone | | Descriptor: | Kallikrein-7, L-alanyl-N-[(1S,2R)-1-benzyl-2-hydroxypropyl]-L-alaninamide | | Authors: | Debela, M, Hess, P, Magdolen, V, Bode, W, Steiner, T, Goettig, P. | | Deposit date: | 2007-08-11 | | Release date: | 2008-01-08 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Chymotryptic specificity determinants in the 1.0 A structure of the zinc-inhibited human tissue kallikrein 7.
Proc.Natl.Acad.Sci.Usa, 104, 2007
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1USN
 | | CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN FIBROBLAST STROMELYSIN-1 INHIBITED WITH THIADIAZOLE INHIBITOR PNU-142372 | | Descriptor: | 2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2YL)-UREIDO]-N-METHYL-3-PENTAFLUOROPHENYL-PROPIONAMIDE, CALCIUM ION, STROMELYSIN-1, ... | | Authors: | Finzel, B.C, Bryant Junior, G.L, Baldwin, E.T. | | Deposit date: | 1998-06-09 | | Release date: | 1998-12-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural characterizations of nonpeptidic thiadiazole inhibitors of matrix metalloproteinases reveal the basis for stromelysin selectivity.
Protein Sci., 7, 1998
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5RGQ
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1849009686 (Mpro-x1086) | | Descriptor: | 1-(4-fluoro-2-methylphenyl)methanesulfonamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-04-07 | | Release date: | 2020-04-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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1UWG
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7L2A
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6C0M
 | | The synthesis, biological evaluation and structural insights of unsaturated 3-N-substituted sialic acids as probes of human parainfluenza virus-3 haemagglutinin-neuraminidase | | Descriptor: | 1,2-ETHANEDIOL, 2,6-anhydro-3,5-dideoxy-5-[(2-methylpropanoyl)amino]-3-(4-phenyl-1H-1,2,3-triazol-1-yl)-D-glycero-D-galacto-non-2-enoni c acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Dirr, L, Ve, T, von Itzstein, M. | | Deposit date: | 2018-01-01 | | Release date: | 2018-06-27 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Structural Insights into Human Parainfluenza Virus 3 Hemagglutinin-Neuraminidase Using Unsaturated 3- N-Substituted Sialic Acids as Probes.
ACS Chem. Biol., 13, 2018
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3PFG
 | | X-Ray crystal structure the N,N-dimethyltransferase TylM1 from Streptomyces fradiae in complex with SAM and dTDP-phenol | | Descriptor: | 1,2-ETHANEDIOL, 5'-O-[(S)-hydroxy{[(S)-hydroxy(phenoxy)phosphoryl]oxy}phosphoryl]thymidine, N-methyltransferase, ... | | Authors: | Carney, A.E, Holden, H.M. | | Deposit date: | 2010-10-28 | | Release date: | 2010-12-15 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.349 Å) | | Cite: | Molecular Architecture of TylM1 from Streptomyces fradiae: An N,N-Dimethyltransferase Involved in the Production of dTDP-d-mycaminose .
Biochemistry, 50, 2011
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5RFA
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2643472210 | | Descriptor: | 1-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1H-pyrazole-3-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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4D9L
 | | Fab structure of anti-HIV-1 gp120 V2 mAb 697 | | Descriptor: | Heavy chain of Fab fragment of anti-HIV1 gp120 V2 mAb 697, Light chain of Fab fragment of anti-HIV1 gp120 V2 mAb 697 | | Authors: | Pan, R.M, Kong, X.P. | | Deposit date: | 2012-01-11 | | Release date: | 2012-03-21 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.485 Å) | | Cite: | Functional and immunochemical cross-reactivity of V2-specific monoclonal antibodies from HIV-1-infected individuals.
Virology, 427, 2012
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4KQ6
 | | Product complex of lumazine synthase from candida glabrata | | Descriptor: | 1-deoxy-1-(6,7-dimethyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol, 6,7-dimethyl-8-ribityllumazine synthase, GLYCEROL, ... | | Authors: | Shankar, M, Wilbanks, S.M, Nakatani, Y, Monk, B.C, Tyndall, J.D.A. | | Deposit date: | 2013-05-14 | | Release date: | 2013-05-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Catalysis product captured in lumazine synthase from the fungal pathogen Candida glabrata.
Acta Crystallogr.,Sect.D, 69, 2013
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2WOR
 | | co-structure of S100A7 with 1,8 ANS | | Descriptor: | 8-ANILINO-1-NAPHTHALENE SULFONATE, CALCIUM ION, PROTEIN S100-A7, ... | | Authors: | Leon, R, Hof, F, Boulanger, M.J. | | Deposit date: | 2009-07-27 | | Release date: | 2009-10-20 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Identification and Characterization of Binding Sites on S100A7, a Participant in Cancer and Inflammation Pathways.
Biochemistry, 48, 2009
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7VWL
 | | Membrane arm of deactive state CI from rotenone-NADH dataset | | Descriptor: | (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Gu, J.K, Yang, M.J. | | Deposit date: | 2021-11-11 | | Release date: | 2022-04-06 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | The coupling mechanism of mammalian mitochondrial complex I.
Nat.Struct.Mol.Biol., 29, 2022
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2QDY
 | | Crystal Structure of Fe-type NHase from Rhodococcus erythropolis AJ270 | | Descriptor: | 2-METHYLPROPAN-1-AMINE, CHLORIDE ION, FE (III) ION, ... | | Authors: | Song, L, Shi, J, Xue, Z, Wang, M.-X, Qian, S. | | Deposit date: | 2007-06-22 | | Release date: | 2008-05-13 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | High resolution X-ray molecular structure of the nitrile hydratase from Rhodococcus erythropolis AJ270 reveals posttranslational oxidation of two cysteines into sulfinic acids and a novel biocatalytic nitrile hydration mechanism
Biochem.Biophys.Res.Commun., 362, 2007
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3MAL
 | | Crystal structure of the SDF2-like protein from Arabidopsis thaliana | | Descriptor: | 1,2-ETHANEDIOL, SULFATE ION, Stromal cell-derived factor 2-like protein | | Authors: | Ravaud, S, Radzimanowski, J, Sinning, I. | | Deposit date: | 2010-03-24 | | Release date: | 2010-04-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Arabidopsis stromal-derived Factor2 (SDF2) is a crucial target of the unfolded protein response in the endoplasmic reticulum.
J.Biol.Chem., 285, 2010
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1SDK
 | | CROSS-LINKED, CARBONMONOXY HEMOGLOBIN A | | Descriptor: | 1,3,5-BENZENETRICARBOXYLIC ACID, CARBON MONOXIDE, HEMOGLOBIN A, ... | | Authors: | Schumacher, M.A, Dixon, M.M, Kluger, R, Jones, R.T, Brennan, R.G. | | Deposit date: | 1996-02-26 | | Release date: | 1996-08-01 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Allosteric transition intermediates modelled by crosslinked haemoglobins.
Nature, 375, 1995
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6GFF
 | | Structure of GARP (LRRC32) in complex with latent TGF-beta1 and MHG-8 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Leucine-rich repeat-containing protein 32, MHG-8 Fab heavy chain, ... | | Authors: | Merceron, R, Lienart, S, Vanderaa, C, Colau, D, Stockis, J, Van Der Woning, B, De Haard, H, Saunders, M, Coulie, P.G, Savvides, S.N, Lucas, S. | | Deposit date: | 2018-04-30 | | Release date: | 2018-11-07 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural basis of latent TGF-beta 1 presentation and activation by GARP on human regulatory T cells.
Science, 362, 2018
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1NRL
 | | Crystal Structure of the human PXR-LBD in complex with an SRC-1 coactivator peptide and SR12813 | | Descriptor: | Nuclear Receptor Coactivator 1 isoform 3, Orphan nuclear receptor PXR, [2-(3,5-DI-TERT-BUTYL-4-HYDROXY-PHENYL)-1-(DIETHOXY-PHOSPHORYL)-VINYL]-PHOSPHONIC ACID DIETHLYL ESTER | | Authors: | Watkins, R.E, Davis-Searles, P.R, Lambert, M.H, Redinbo, M.R. | | Deposit date: | 2003-01-25 | | Release date: | 2003-08-19 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Coactivator binding promotes the specific interaction between ligand and the pregnane X receptor
J.Mol.Biol., 331, 2003
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7KCN
 | | Reconstructed ancestor of HIUases and Transthyretins | | Descriptor: | 1,2-ETHANEDIOL, HIUase-TTR ancestor, PHOSPHATE ION | | Authors: | Nagem, R.A.P, Bleicher, L, Costa, M.A.F. | | Deposit date: | 2020-10-06 | | Release date: | 2021-05-19 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Reenacting the Birth of a Function: Functional Divergence of HIUases and Transthyretins as Inferred by Evolutionary and Biophysical Studies.
J.Mol.Evol., 89, 2021
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4K7W
 | | Crystal structure of Zn3-hUb(human ubiquitin) adduct from a solution 100 mM zinc acetate/1.3 mM hUb | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, ZINC ION, ... | | Authors: | Fermani, S, Falini, G, Calvaresi, M, Bottoni, A, Arnesano, F, Natile, G. | | Deposit date: | 2013-04-17 | | Release date: | 2013-05-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Conformational selection of ubiquitin quaternary structures driven by zinc ions.
Chemistry, 19, 2013
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1YS1
 | | Burkholderia cepacia lipase complexed with hexylphosphonic acid (R)-2-methyl-3-phenylpropyl ester | | Descriptor: | CALCIUM ION, HEXYLPHOSPHONIC ACID (R)-2-METHYL-3-PHENYLPROPYL ESTER, Lipase | | Authors: | Mezzetti, A, Schrag, J.D, Cheong, C.S, Kazlauskas, R.J. | | Deposit date: | 2005-02-06 | | Release date: | 2005-05-17 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Mirror-Image Packing in Enantiomer Discrimination Molecular Basis for the Enantioselectivity of B.cepacia Lipase toward 2-Methyl-3-Phenyl-1-Propanol.
Chem.Biol., 12, 2005
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