4FVT
| Human SIRT3 bound to Ac-ACS peptide and Carba-NAD | Descriptor: | Acetylated ACS2 peptide, CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE, GLYCEROL, ... | Authors: | Dai, H. | Deposit date: | 2012-06-29 | Release date: | 2012-08-15 | Last modified: | 2012-09-19 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Synthesis of Carba-NAD and the Structures of Its Ternary Complexes with SIRT3 and SIRT5. J.Org.Chem., 77, 2012
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1XCW
| Acarbose Rearrangement Mechanism Implied by the Kinetic and Structural Analysis of Human Pancreatic alpha-Amylase in Complex with Analogues and Their Elongated Counterparts | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, Alpha-amylase, ... | Authors: | Li, C, Begum, A, Numao, S, Park, K.H, Withers, S.G, Brayer, G.D. | Deposit date: | 2004-09-03 | Release date: | 2004-12-07 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Acarbose Rearrangement Mechanism Implied by the Kinetic and Structural Analysis of Human Pancreatic alpha-Amylase in Complex with Analogues and Their Elongated Counterparts Biochemistry, 44, 2005
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1XD0
| Acarbose Rearrangement Mechanism Implied by the Kinetic and Structural Analysis of Human Pancreatic alpha-Amylase in Complex with Analogues and Their Elongated Counterparts | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACARBOSE DERIVED PENTASACCHARIDE, Alpha-amylase, ... | Authors: | Li, C, Begum, A, Numao, S, Park, K.H, Withers, S.G, Brayer, G.D. | Deposit date: | 2004-09-03 | Release date: | 2004-12-07 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Acarbose Rearrangement Mechanism Implied by the Kinetic and Structural Analysis of Human Pancreatic alpha-Amylase in Complex with Analogues and Their Elongated Counterparts Biochemistry, 44, 2005
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1XD1
| Acarbose Rearrangement Mechanism Implied by the Kinetic and Structural Analysis of Human Pancreatic alpha-Amylase in Complex with Analogues and Their Elongated Counterparts | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACARBOSE DERIVED HEXASACCHARIDE, Alpha-amylase, ... | Authors: | Li, C, Begum, A, Numao, S, Park, K.H, Withers, S.G, Brayer, G.D. | Deposit date: | 2004-09-03 | Release date: | 2004-12-07 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Acarbose Rearrangement Mechanism Implied by the Kinetic and Structural Analysis of Human Pancreatic alpha-Amylase in Complex with Analogues and Their Elongated Counterparts Biochemistry, 44, 2005
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3CRR
| Structure of tRNA Dimethylallyltransferase: RNA Modification through a Channel | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DIPHOSPHATE, ... | Authors: | Huang, R.H, Xie, W, Zhou, C. | Deposit date: | 2008-04-07 | Release date: | 2008-04-29 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure of tRNA Dimethylallyltransferase: RNA Modification
through a Channel J.Mol.Biol., 367, 2007
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1JIM
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4EZK
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2FI4
| Crystal structure of a BPTI variant (Cys14->Ser) in complex with trypsin | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Cationic trypsin, ... | Authors: | Zakharova, E, Horvath, M.P, Goldenberg, D.P. | Deposit date: | 2005-12-27 | Release date: | 2006-01-24 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Functional and structural roles of the Cys14-Cys38 disulfide of bovine pancreatic trypsin inhibitor. J.Mol.Biol., 382, 2008
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4EZL
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4C0A
| Arf1(Delta1-17)in complex with BRAG2 Sec7-PH domain | Descriptor: | ADP-RIBOSYLATION FACTOR 1, GUANOSINE-3'-MONOPHOSPHATE-5'-DIPHOSPHATE, IQ MOTIF AND SEC7 DOMAIN-CONTAINING PROTEIN 1 | Authors: | Aizel, K, Biou, V, Navaza, J, Duarte, L, Campanacci, V, Cherfils, J, Zeghouf, M. | Deposit date: | 2013-08-01 | Release date: | 2013-09-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Integrated conformational and lipid-sensing regulation of endosomal ArfGEF BRAG2. PLoS Biol., 11, 2013
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4GB9
| Potent and Highly Selective Benzimidazole Inhibitors of PI3K-delta | Descriptor: | 2-[1-({2-[2-(dimethylamino)-1H-benzimidazol-1-yl]-9-methyl-6-(morpholin-4-yl)-9H-purin-8-yl}methyl)piperidin-4-yl]propan-2-ol, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Murray, J.M. | Deposit date: | 2012-07-26 | Release date: | 2012-08-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.438 Å) | Cite: | Potent and highly selective benzimidazole inhibitors of PI3-kinase delta. J.Med.Chem., 55, 2012
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4LYN
| Crystal structure of cyclin-dependent kinase 2 (cdk2-wt) complex with (2s)-n-(5-(((5-tert-butyl-1,3-oxazol-2-yl)methyl)sulfanyl)-1,3-thiazol-2-yl)-2-phenylpropanamide | Descriptor: | (2S)-N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-phenylpropanamide, Cyclin-dependent kinase 2 | Authors: | Sack, J.S. | Deposit date: | 2013-07-31 | Release date: | 2013-10-02 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Aminothiazole Inhibitors of Cyclin-Dependent Kinase 2: Synthesis, X-Ray Crystallographic Analysis, and Biological Activities J.Med.Chem., 45, 2002
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2FI5
| Crystal structure of a BPTI variant (Cys38->Ser) in complex with trypsin | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Cationic trypsin, ... | Authors: | Zakharova, E, Horvath, M.P, Goldenberg, D.P. | Deposit date: | 2005-12-27 | Release date: | 2006-01-24 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Functional and structural roles of the Cys14-Cys38 disulfide of bovine pancreatic trypsin inhibitor. J.Mol.Biol., 382, 2008
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1MMJ
| Porcine pancreatic elastase complexed with a potent peptidyl inhibitor, FR136706 | Descriptor: | 2-[4-[[(S)-1-[[(S)-2-[[(RS)-3,3,3-TRIFLUORO-1-ISOPROPYL-2-OXOPROPYL]AMINOCARBONYL]PYRROLIDIN-1-YL-]CARBONYL]-2-METHYLPROPYL]AMINOCARBONYL]BENZOYLAMINO]ACETIC ACID, CALCIUM ION, SULFATE ION, ... | Authors: | Kinoshita, T. | Deposit date: | 2002-09-04 | Release date: | 2002-12-23 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | True interaction mode of porcine pancreatic elastase with FR136706, a
potent peptidyl inhibitor Bioorg.Med.Chem.Lett., 13, 2003
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7EEH
| Selenomethionine labeled Fe(II)/(alpha)ketoglutarate-dependent dioxygenase TqaL | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, FE (III) ION, TqaL | Authors: | Bunno, R, Mori, T, Awakawa, T, Abe, I. | Deposit date: | 2021-03-18 | Release date: | 2021-05-26 | Last modified: | 2021-07-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Aziridine Formation by a Fe II / alpha-Ketoglutarate Dependent Oxygenase and 2-Aminoisobutyrate Biosynthesis in Fungi. Angew.Chem.Int.Ed.Engl., 60, 2021
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3BP2
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2CV3
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6ZHO
| Crystal structure of a CGRP receptor ectodomain heterodimer with bound high affinity inhibitor | Descriptor: | Maltose/maltodextrin-binding periplasmic protein,Receptor activity-modifying protein 1,Calcitonin gene-related peptide type 1 receptor, TETRAETHYLENE GLYCOL, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, ... | Authors: | Southall, S.M. | Deposit date: | 2020-06-23 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure-Based Drug Discovery ofN-((R)-3-(7-Methyl-1H-indazol-5-yl)-1-oxo-1-(((S)-1-oxo-3-(piperidin-4-yl)-1-(4-(pyridin-4-yl)piperazin-1-yl)propan-2-yl)amino)propan-2-yl)-2'-oxo-1',2'-dihydrospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxamide (HTL22562): A Calcitonin Gene-Related Peptide Receptor Antagonist for Acute Treatment of Migraine. J.Med.Chem., 63, 2020
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6NCO
| Fragment-based Discovery of an apoE4 Stabilizer | Descriptor: | 1-[5-chloro-4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]cyclobutane-1-carboximidamide, Apolipoprotein E | Authors: | Jakob, C.G, Qiu, W. | Deposit date: | 2018-12-11 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.707 Å) | Cite: | Fragment-Based Discovery of an Apolipoprotein E4 (apoE4) Stabilizer. J.Med.Chem., 62, 2019
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4N4Z
| Trypanosoma brucei procathepsin B structure solved by Serial Microcrystallography using synchrotron radiation | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cysteine peptidase C (CPC), beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Gati, C, Bourenkov, G, Klinge, M, Rehders, D, Stellato, F, Oberthuer, D, White, T.A, Yevanov, O, Sommer, B.P, Mogk, S, Duszenko, M, Betzel, C, Schneider, T.R, Chapman, H.N, Redecke, L. | Deposit date: | 2013-10-08 | Release date: | 2014-02-05 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Serial crystallography on in vivo grown microcrystals using synchrotron radiation. IUCrJ, 1, 2014
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6NX1
| STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN BOUND TETHERED WITH SRC CO-ACTIVATOR PEPTIDE AND COMPOUND-3 AKA 1,1,1,3,3,3-HEXAFLUORO-2-{4-[1-(4- LUOROBENZENESULFONYL)CYCLOPENTYL]PHENYL}PROPAN-2-OL | Descriptor: | 1,1,1,3,3,3-hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol, Nuclear receptor subfamily 1 group I member 2,Nuclear receptor coactivator 1 fusion | Authors: | Khan, J.A. | Deposit date: | 2019-02-07 | Release date: | 2020-02-12 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Structure-based Discovery of Phenyl (3-Phenylpyrrolidin-3-yl)sulfones as Selective, Orally Active ROR gamma t Inverse Agonists. Acs Med.Chem.Lett., 10, 2019
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6OPF
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5G3S
| The structure of the L-tryptophan oxidase VioA from Chromobacterium violaceum - Samarium derivative | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, ... | Authors: | Krausze, J, Rabe, J, Moser, J. | Deposit date: | 2016-05-01 | Release date: | 2016-08-03 | Last modified: | 2019-03-06 | Method: | X-RAY DIFFRACTION (2.076 Å) | Cite: | Biosynthesis of Violacein: Structure and Function of L-Tryptophan Oxidase Vioa Chromobacterium Violaceum J.Biol.Chem., 291, 2016
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6Y7M
| Crystal structure of the complex resulting from the reaction between the SARS-CoV main protease and tert-butyl (1-((S)-3-cyclohexyl-1-(((S)-4-(cyclopropylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclohexyl-1-[[(2~{S},3~{R})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | Authors: | Zhang, L, Lin, D, Hilgenfeld, R. | Deposit date: | 2020-03-01 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved alpha-ketoamide inhibitors. Science, 368, 2020
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4QJI
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