3UPH
 
 | | Synthesis of novel 4,5-dihydrofurano indoles and their evaluation as HCV NS5B polymerase inhibitors | | Descriptor: | 6-(2,5-difluorobenzyl)-N-(methylsulfonyl)-8-(2-oxo-1,2-dihydropyridin-3-yl)-3,6-dihydro-2H-furo[2,3-e]indole-7-carboxamide, PHOSPHATE ION, RNA-directed RNA polymerase | | Authors: | Velazquez, F, Venkataraman, S, Lesburg, C.A, Duca, J.S, Rosenblum, S.B, Kozlowski, J.A, Njoroge, F.G. | | Deposit date: | 2011-11-18 | | Release date: | 2012-01-25 | | Last modified: | 2012-02-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Synthesis of New 4,5-Dihydrofuranoindoles and Their Evaluation as HCV NS5B Polymerase Inhibitors.
Org.Lett., 14, 2012
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5R61
 | | PanDDA analysis group deposition -- Crystal Structure of FIBRINOGEN-LIKE GLOBE DOMAIN OF HUMAN TENASCIN-C in complex with Z1578665941 | | Descriptor: | 1-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane, Tenascin C (Hexabrachion), isoform CRA_a | | Authors: | Coker, J.A, Bezerra, G.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Yue, W.W, Marsden, B.D. | | Deposit date: | 2020-02-28 | | Release date: | 2020-10-28 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5R5V
 | | PanDDA analysis group deposition -- Crystal Structure of FIBRINOGEN-LIKE GLOBE DOMAIN OF HUMAN TENASCIN-C in complex with Z2856434824 | | Descriptor: | 1-(4-fluorophenyl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine, Tenascin C (Hexabrachion), isoform CRA_a | | Authors: | Coker, J.A, Bezerra, G.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Yue, W.W, Marsden, B.D. | | Deposit date: | 2020-02-28 | | Release date: | 2020-10-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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3V8Y
 | | Structure of apo-glycogenin truncated at residue 270 | | Descriptor: | CHLORIDE ION, GLYCEROL, Glycogenin-1 | | Authors: | Carrizo, M.E, Romero, J.M, Issoglio, F.M, Curtino, J.A. | | Deposit date: | 2011-12-23 | | Release date: | 2012-01-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural and biochemical insight into glycogenin inactivation by the glycogenosis-causing T82M mutation.
Febs Lett., 586, 2012
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3V91
 | | Structure of T82M glycogenin mutant truncated at residue 270 complexed with UDP-glucose | | Descriptor: | CHLORIDE ION, GLYCEROL, Glycogenin-1, ... | | Authors: | Carrizo, M.E, Romero, J.M, Issoglio, F.M, Curtino, J.A. | | Deposit date: | 2011-12-23 | | Release date: | 2012-01-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural and biochemical insight into glycogenin inactivation by the glycogenosis-causing T82M mutation.
Febs Lett., 586, 2012
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3F5A
 | | Crystal structure of Toxoplasma gondii micronemal protein 1 bound to 3'SiaLacNAc1-3 | | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Garnett, J.A, Liu, Y, Feizi, T, Matthews, S.J. | | Deposit date: | 2008-11-03 | | Release date: | 2009-07-28 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Detailed insights from microarray and crystallographic studies into carbohydrate recognition by microneme protein 1 (MIC1) of Toxoplasma gondii.
Protein Sci., 18, 2009
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3QAC
 | | Structure of amaranth 11S proglobulin seed storage protein from Amaranthus hypochondriacus L. | | Descriptor: | 11S globulin seed storage protein | | Authors: | Tandang-Silvas, M.R, Carrazco-Pena, L, Barba de la Rosa, A.P, Osuna-Castro, J.A, Utsumi, S, Mikami, B, Maruyama, N. | | Deposit date: | 2011-01-10 | | Release date: | 2012-01-11 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.275 Å) | | Cite: | Structure of amaranth 11S proglobulin, a major seed storage protein from Amaranthus hypochondriacus L.
To be Published
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3VE7
 | | Crystal structure of orotidine 5'-monophosphate decarboxylase from Metallosphaera sedula complexed with inhibitor BMP | | Descriptor: | 6-HYDROXYURIDINE-5'-PHOSPHATE, ACETIC ACID, Orotidine-5'-phosphate decarboxylase, ... | | Authors: | Fedorov, A.A, Fedorov, E.V, Desai, B, Gerlt, J.A, Almo, S.C. | | Deposit date: | 2012-01-07 | | Release date: | 2013-01-09 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.539 Å) | | Cite: | Crystal structure of orotidine 5'-monophosphate decarboxylase from Metallosphaera sedula complexed with inhibitor BMP
To be Published
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6WY7
 | | CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-41 A.K.A 7-[1-phenyl-3-({4-phenylbicyclo[2.2.2]octan-1-yl}amino)propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-{(1R)-1-phenyl-3-[(4-phenylbicyclo[2.2.2]octan-1-yl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, CALCIUM ION, ... | | Authors: | Khan, J.A. | | Deposit date: | 2020-05-12 | | Release date: | 2020-10-14 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.089 Å) | | Cite: | Discovery and structure activity relationships of 7-benzyl triazolopyridines as stable, selective, and reversible inhibitors of myeloperoxidase.
Bioorg.Med.Chem., 28, 2020
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3V7P
 | | Crystal structure of amidohydrolase nis_0429 (target efi-500396) from Nitratiruptor sp. sb155-2 | | Descriptor: | Amidohydrolase family protein, BENZOIC ACID, BICARBONATE ION, ... | | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Zencheck, W.D, Imker, H.J, Gerlt, J.A, Raushel, F.M, Almo, S.C, Enzyme Function Initiative (EFI) | | Deposit date: | 2011-12-21 | | Release date: | 2012-01-11 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Crystal Structure of Amidohydrolase Nis_0429 (Target Efi-500319) from Nitratiruptor Sp. Sb155-2
To be Published
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5RLD
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z19735981 | | Descriptor: | 2-phenoxy-1-(pyrrolidin-1-yl)ethan-1-one, Helicase, PHOSPHATE ION, ... | | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2020-09-16 | | Release date: | 2020-09-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.233 Å) | | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
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5RLM
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1650168321 | | Descriptor: | Helicase, N-(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)acetamide, PHOSPHATE ION, ... | | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2020-09-16 | | Release date: | 2020-09-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.858 Å) | | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
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5RLZ
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z2293643386 | | Descriptor: | (3R)-1-acetyl-3-hydroxypiperidine-3-carboxylic acid, Helicase, PHOSPHATE ION, ... | | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2020-09-16 | | Release date: | 2020-09-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
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5RM7
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z69118333 | | Descriptor: | Helicase, PHOSPHATE ION, ZINC ION, ... | | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2020-09-16 | | Release date: | 2020-09-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
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5RM3
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1745658474 | | Descriptor: | 2-(trifluoromethyl)pyrimidine-5-carboxamide, Helicase, PHOSPHATE ION, ... | | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2020-09-16 | | Release date: | 2020-09-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
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5RMM
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with POB0066 | | Descriptor: | (3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid, Helicase, PHOSPHATE ION, ... | | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2020-09-16 | | Release date: | 2020-09-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
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5RMG
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z285675722 | | Descriptor: | 4,6-dimethyl-~{N}-phenyl-pyrimidin-2-amine, Helicase, PHOSPHATE ION, ... | | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2020-09-16 | | Release date: | 2020-09-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.115 Å) | | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
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1L2I
 | | Human Estrogen Receptor alpha Ligand-binding Domain in Complex with (R,R)-5,11-cis-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol and a Glucocorticoid Receptor Interacting Protein 1 NR box II Peptide | | Descriptor: | (R,R)-5,11-CIS-DIETHYL-5,6,11,12-TETRAHYDROCHRYSENE-2,8-DIOL, CHLORIDE ION, ESTROGEN RECEPTOR, ... | | Authors: | Shiau, A.K, Barstad, D, Radek, J.T, Meyers, M.J, Nettles, K.W, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Agard, D.A, Greene, G.L. | | Deposit date: | 2002-02-21 | | Release date: | 2002-05-01 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural characterization of a subtype-selective ligand reveals a novel mode of estrogen receptor antagonism.
Nat.Struct.Biol., 9, 2002
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5RYU
 | | EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z1545196403 | | Descriptor: | 1,2-ETHANEDIOL, 2-fluoro-N-[(1H-pyrazol-3-yl)methyl]aniline, DIMETHYL SULFOXIDE, ... | | Authors: | Bradshaw, W.J, Katis, V.L, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | Deposit date: | 2020-10-30 | | Release date: | 2020-11-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | EPB41L3 PanDDA analysis group deposition
To Be Published
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5RZ3
 | | EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z1259341037 | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Isoform 2 of Band 4.1-like protein 3, ... | | Authors: | Bradshaw, W.J, Katis, V.L, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | Deposit date: | 2020-10-30 | | Release date: | 2020-11-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | EPB41L3 PanDDA analysis group deposition
To Be Published
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5RZI
 | | EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z48852953 | | Descriptor: | 1,2-ETHANEDIOL, 4-methyl-N-{[(2R)-oxolan-2-yl]methyl}-1,3-thiazol-2-amine, DIMETHYL SULFOXIDE, ... | | Authors: | Bradshaw, W.J, Katis, V.L, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | Deposit date: | 2020-10-30 | | Release date: | 2020-11-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | EPB41L3 PanDDA analysis group deposition
To Be Published
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3VKE
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3F9M
 | | Human pancreatic glucokinase in complex with glucose and activator showing a mobile flap | | Descriptor: | 2-AMINO-4-FLUORO-5-[(1-METHYL-1H-IMIDAZOL-2-YL)SULFANYL]-N-(1,3-THIAZOL-2-YL)BENZAMIDE, Glucokinase, alpha-D-glucopyranose | | Authors: | Petit, P, Gluais, L, Lagarde, A, Vuillard, L, Boutin, J.A, Ferry, G. | | Deposit date: | 2008-11-14 | | Release date: | 2008-12-02 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The active conformation of human glucokinase is not altered by allosteric activators
Acta Crystallogr.,Sect.D, 67, 2011
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1LIT
 | | HUMAN LITHOSTATHINE | | Descriptor: | LITHOSTATHINE | | Authors: | Bertrand, J.A, Pignol, D, Bernard, J.-P, Verdier, J.-M, Dagorn, J.-C, Fontacilla-Camps, J.C. | | Deposit date: | 1996-01-17 | | Release date: | 1997-01-11 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Crystal structure of human lithostathine, the pancreatic inhibitor of stone formation.
EMBO J., 15, 1996
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3USR
 | | Structure of Y194F glycogenin mutant truncated at residue 270 | | Descriptor: | CHLORIDE ION, GLYCEROL, Glycogenin-1 | | Authors: | Issoglio, F.M, Carrizo, M.E, Romero, J.M, Curtino, J.A. | | Deposit date: | 2011-11-23 | | Release date: | 2011-12-14 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Mechanisms of monomeric and dimeric glycogenin autoglucosylation.
J.Biol.Chem., 287, 2012
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