1ZTZ
 
 | | Crystal structure of HIV protease- metallacarborane complex | | Descriptor: | COBALT BIS(1,2-DICARBOLLIDE), PROTEASE RETROPEPSIN, autoproteolytic tetrapeptide | | Authors: | Cigler, P, Kozisek, M, Rezacova, P, Brynda, J, Otwinowski, Z, Sedlacek, J, Bodem, J, Kraeusslich, H.-G, Kral, V, Konvalinka, J. | | Deposit date: | 2005-05-28 | | Release date: | 2005-11-01 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | From nonpeptide toward noncarbon protease inhibitors: Metallacarboranes as specific and potent inhibitors of HIV protease
Proc.Natl.Acad.Sci.USA, 102, 2005
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3WLP
 | | Crystal Structure Analysis of Plant Exohydrolase | | Descriptor: | 1-thio-beta-D-glucopyranose-(1-6)-methyl beta-D-glucopyranoside, 2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-D-glucan exohydrolase isoenzyme ExoI, ... | | Authors: | Streltsov, V.A, Luang, S, Hrmova, M. | | Deposit date: | 2013-11-12 | | Release date: | 2015-03-25 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Discovery of processive catalysis by an exo-hydrolase with a pocket-shaped active site.
Nat Commun, 10, 2019
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7CHM
 | | Crystal structure of TTK kinase domain in complex with compound 8 | | Descriptor: | 4-(cyclohexylamino)-2-[(2-methoxy-4-morpholin-4-ylcarbonyl-phenyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Dual specificity protein kinase TTK | | Authors: | Kim, H.L, Cho, H.Y, Park, Y.W, Lee, Y.H, Son, J.B, Ko, E.H, Choi, H.G, Kim, N.D. | | Deposit date: | 2020-07-06 | | Release date: | 2021-05-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | X-ray Crystal Structure-Guided Design and Optimization of 7 H -Pyrrolo[2,3- d ]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor.
J.Med.Chem., 64, 2021
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4FLS
 | | Crystal structure of Amylosucrase inactive double mutant F290K-E328Q from Neisseria polysaccharea in complex with sucrose. | | Descriptor: | Amylosucrase, CHLORIDE ION, GLYCEROL, ... | | Authors: | Guerin, F, Champion, E, Moulis, C, Barbe, S, Tran, T.H, Morel, S, Descroix, K, Monsan, P, Mulard, L.A, Remaud-Simeon, M, Andre, I, Mourey, L, Tranier, S. | | Deposit date: | 2012-06-15 | | Release date: | 2012-10-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Applying pairwise combinations of amino Acid mutations for sorting out highly efficient glucosylation tools for chemo-enzymatic synthesis of bacterial oligosaccharides.
J.Am.Chem.Soc., 134, 2012
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1TTA
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3H2D
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3GNV
 | | HCV NS5B polymerase in complex with 1,5 benzodiazepine inhibitor 1b | | Descriptor: | (11R)-10-acetyl-11-[4-(benzyloxy)-2-chlorophenyl]-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one, GLYCEROL, RNA-directed RNA polymerase | | Authors: | De Bondt, H, Nyanguile, O. | | Deposit date: | 2009-03-18 | | Release date: | 2009-10-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structure-based design of a benzodiazepine scaffold yields a potent allosteric inhibitor of hepatitis C NS5B RNA polymerase.
J.Med.Chem., 52, 2009
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2A0W
 | | Structure of human purine nucleoside phosphorylase H257G mutant | | Descriptor: | 7-[[(3R,4R)-3-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-ium-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one, Purine nucleoside phosphorylase, SULFATE ION | | Authors: | Murkin, A.S, Shi, W, Schramm, V.L. | | Deposit date: | 2005-06-17 | | Release date: | 2006-06-06 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Neighboring group participation in the transition state of human purine nucleoside phosphorylase.
Biochemistry, 46, 2007
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5REP
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102201 | | Descriptor: | 1-{4-[(2,6-difluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one, 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: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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7JOC
 | | Carbonic Anhydrase IX Mimic Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)adamantanecarboxamide | | Descriptor: | (3S,5S,7S)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)tricyclo[3.3.1.1~3,7~]decane-1-carboxamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Andring, J.T, McKenna, R. | | Deposit date: | 2020-08-06 | | Release date: | 2020-11-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.385 Å) | | Cite: | Structural Basis of Nanomolar Inhibition of Tumor-Associated Carbonic Anhydrase IX: X-Ray Crystallographic and Inhibition Study of Lipophilic Inhibitors with Acetazolamide Backbone.
J.Med.Chem., 63, 2020
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4RIV
 | | A Carbonic Anhydrase IX Mimic in Complex with Saccharin | | Descriptor: | 1,2-BENZISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Mahon, B.P, McKenna, R. | | Deposit date: | 2014-10-07 | | Release date: | 2015-02-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.631 Å) | | Cite: | Saccharin: A lead compound for structure-based drug design of carbonic anhydrase IX inhibitors.
Bioorg.Med.Chem., 23, 2015
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3Q8H
 | | Crystal structure of 2c-methyl-d-erythritol 2,4-cyclodiphosphate synthase from burkholderia pseudomallei in complex with cytidine derivative EBSI01028 | | Descriptor: | 1,2-ETHANEDIOL, 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, 5'-deoxy-5'-[(imidazo[2,1-b][1,3]thiazol-5-ylcarbonyl)amino]cytidine, ... | | Authors: | Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2011-01-06 | | Release date: | 2011-01-19 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Cytidine derivatives as IspF inhibitors of Burkolderia pseudomallei.
Bioorg.Med.Chem.Lett., 23, 2013
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4C4T
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5RGN
 | | PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102759 (Mpro-x0731) | | Descriptor: | 1-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one, 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: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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3QPJ
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1I9Z
 | | CRYSTAL STRUCTURE OF INOSITOL POLYPHOSPHATE 5-PHOSPHATASE DOMAIN (IPP5C) OF SPSYNAPTOJANIN IN COMPLEX WITH INOSITOL (1,4)-BISPHOSPHATE AND CALCIUM ION | | Descriptor: | CALCIUM ION, D-MYO-INOSITOL-1,4-BISPHOSPHATE, PHOSPHATIDYLINOSITOL PHOSPHATE PHOSPHATASE | | Authors: | Tsujishita, Y, Guo, S, Stolz, L, York, J.D, Hurley, J.H. | | Deposit date: | 2001-03-21 | | Release date: | 2001-05-16 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Specificity determinants in phosphoinositide dephosphorylation: crystal structure of an archetypal inositol polyphosphate 5-phosphatase.
Cell(Cambridge,Mass.), 105, 2001
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2Z78
 | | S. cerevisiae geranylgeranyl pyrophosphate synthase in complex with BPH-806 | | Descriptor: | 3-(decyloxy)-5-(3,5-difluorophenyl)-1-(2,2-diphosphonoethyl)pyridinium, Geranylgeranyl pyrophosphate synthetase | | Authors: | Chen, C.K.-M, Guo, R.T, Hudock, M, Cao, R, Oldfield, E, Wang, A.H.-J. | | Deposit date: | 2007-08-16 | | Release date: | 2008-07-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Inhibition of geranylgeranyl diphosphate synthase by bisphosphonates: a crystallographic and computational investigation
J.Med.Chem., 51, 2008
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2A0X
 | | Structure of human purine nucleoside phosphorylase H257F mutant | | Descriptor: | 7-[[(3R,4R)-3-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-ium-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one, Purine nucleoside phosphorylase, SULFATE ION | | Authors: | Murkin, A.S, Shi, W, Schramm, V.L. | | Deposit date: | 2005-06-17 | | Release date: | 2006-06-06 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Neighboring group participation in the transition state of human purine nucleoside phosphorylase.
Biochemistry, 46, 2007
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4C2P
 | | Crystal structure of human testis angiotensin-I converting enzyme mutant R522K in complex with captopril | | Descriptor: | ACETATE ION, ANGIOTENSIN-CONVERTING ENZYME, CHLORIDE ION, ... | | Authors: | Masuyer, G, Yates, C.J, Schwager, S.L.U, Mohd, A, Sturrock, E.D, Acharya, K.R. | | Deposit date: | 2013-08-19 | | Release date: | 2013-12-11 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Molecular and Thermodynamic Mechanisms of the Chloride Dependent Human Angiotensin-I Converting Enzyme (Ace)
J.Biol.Chem., 289, 2014
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4JKT
 | | Crystal structure of mouse Glutaminase C, BPTES-bound form | | Descriptor: | Glutaminase kidney isoform, mitochondrial, N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-5,2-diyl)]bis(2-phenylacetamide) | | Authors: | Fornezari, C, Ferreira, A.P.S, Dias, S.M.G, Ambrosio, A.L.B. | | Deposit date: | 2013-03-11 | | Release date: | 2013-08-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Active Glutaminase C Self-assembles into a Supratetrameric Oligomer That Can Be Disrupted by an Allosteric Inhibitor.
J.Biol.Chem., 288, 2013
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4C4R
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3H6O
 | | Activator-Bound Structure of Human Pyruvate Kinase M2 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one, Pyruvate kinase isozymes M1/M2, ... | | Authors: | Hong, B, Dimov, S, Tempel, W, Auld, D, Thomas, C, Boxer, M, Jianq, J.-K, Skoumbourdis, A, Min, S, Southall, N, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Inglese, J, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-04-23 | | Release date: | 2009-05-05 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Activator-Bound Structures of Human Pyruvate Kinase M2
to be published
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1UV4
 | | Native Bacillus subtilis Arabinanase Arb43A | | Descriptor: | 1,2-ETHANEDIOL, ARABINAN-ENDO 1,5-ALPHA-L-ARABINASE, CALCIUM ION | | Authors: | Nurizzo, D, Taylor, E.J, Gilbert, H.J, Davies, G.J. | | Deposit date: | 2004-01-14 | | Release date: | 2005-02-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Tailored Catalysts for Plant Cell-Wall Degradation: Redesigning the Exo/Endo Preference of Cellvibrio Japonicus Arabinanase 43A
Proc.Natl.Acad.Sci.USA, 102, 2005
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1XX1
 | | Structural basis for ion-coordination and the catalytic mechanism of sphingomyelinases D | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, MAGNESIUM ION, SULFATE ION, ... | | Authors: | Murakami, M.T, Tambourgi, D.V, Arni, R.K. | | Deposit date: | 2004-11-03 | | Release date: | 2005-01-18 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural basis for metal ion coordination and the catalytic mechanism of sphingomyelinases d
J.Biol.Chem., 280, 2005
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1R11
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