8TDI
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![BU of 8tdi by Molmil](/molmil-images/mine/8tdi) | Structure of P2B11 Glucuronide-3-dehydrogenase | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, P2B11 Glucuronide-3-dehydrogenase, ... | Authors: | Lazarski, A.C, Worrall, L.J, Strynadka, N.C.J. | Deposit date: | 2023-07-03 | Release date: | 2024-06-12 | Last modified: | 2024-07-17 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | An alternative broad-specificity pathway for glycan breakdown in bacteria. Nature, 631, 2024
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4D0K
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7QZN
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![BU of 7qzn by Molmil](/molmil-images/mine/7qzn) | Amine Dehydrogenase from Cystobacter fuscus (CfusAmDH) W145A mutant with NAD+ | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Amine Dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Bennett, M, Ducrot, L, Vaxelaire-Vergne, C, Grogan, G. | Deposit date: | 2022-01-31 | Release date: | 2022-12-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Cover Feature: Expanding the Substrate Scope of Native Amine Dehydrogenases through In Silico Structural Exploration and Targeted Protein Engineering (ChemCatChem 22/2022) Chemcatchem, 14, 2022
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7LVI
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![BU of 7lvi by Molmil](/molmil-images/mine/7lvi) | CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND (2R)-2-AMINO-N-[3-METHOXY-4- (1,3-OXAZOL-5-YL)PHENYL]-4-METHYLPENTANAMIDE | Descriptor: | (2R,3R)-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(propan-2-yl)piperidine-2-carboxamide, 5-[(4-aminopiperidin-1-yl)methyl]-N-{3-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]phenyl}pyrrolo[2,1-f][1,2,4]triazin-4-amine, AP2-associated protein kinase 1, ... | Authors: | Muckelbauer, J.K. | Deposit date: | 2021-02-25 | Release date: | 2021-07-28 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery, Structure-Activity Relationships, and In Vivo Evaluation of Novel Aryl Amides as Brain Penetrant Adaptor Protein 2-Associated Kinase 1 (AAK1) Inhibitors for the Treatment of Neuropathic Pain. J.Med.Chem., 64, 2021
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1PPT
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![BU of 1ppt by Molmil](/molmil-images/mine/1ppt) | X-RAY ANALYSIS (1.4-ANGSTROMS RESOLUTION) OF AVIAN PANCREATIC POLYPEPTIDE. SMALL GLOBULAR PROTEIN HORMONE | Descriptor: | AVIAN PANCREATIC POLYPEPTIDE, ZINC ION | Authors: | Blundell, T.L, Pitts, J.E, Tickle, I.J, Wood, S.P. | Deposit date: | 1981-01-16 | Release date: | 1981-02-19 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | X-ray analysis (1. 4-A resolution) of avian pancreatic polypeptide: Small globular protein hormone. Proc.Natl.Acad.Sci.Usa, 78, 1981
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4OYT
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![BU of 4oyt by Molmil](/molmil-images/mine/4oyt) | Crystal structure of ternary complex of Plasmodium vivax SHMT with D-serine and folinic acid | Descriptor: | (2R)-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-oxidanyl-propanoic acid, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, ... | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U. | Deposit date: | 2014-02-13 | Release date: | 2014-12-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structures of Plasmodium vivax serine hydroxymethyltransferase: implications for ligand-binding specificity and functional control. Acta Crystallogr.,Sect.D, 70, 2014
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5NFZ
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![BU of 5nfz by Molmil](/molmil-images/mine/5nfz) | TUBULIN-MTC complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-methoxy-5-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one, CALCIUM ION, ... | Authors: | Field, J.J, Pera, B, Estevez Gallego, J, Calvo, E, Rodriguez-Salarichs, J, Saez-Calvo, G, Zuwerra, D, Jordi, M, Prota, A.E, Menchon, G, Miller, J.H, Altmann, K.-H, Diaz, J.F. | Deposit date: | 2017-03-16 | Release date: | 2017-10-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Zampanolide Binding to Tubulin Indicates Cross-Talk of Taxane Site with Colchicine and Nucleotide Sites. J. Nat. Prod., 81, 2018
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1KXV
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![BU of 1kxv by Molmil](/molmil-images/mine/1kxv) | Camelid VHH Domains in Complex with Porcine Pancreatic alpha-Amylase | Descriptor: | ALPHA-AMYLASE, PANCREATIC, CAMELID VHH DOMAIN CAB10 | Authors: | Desmyter, A, Spinelli, S, Payan, F, Lauwereys, M, Wyns, L, Muyldermans, S, Cambillau, C. | Deposit date: | 2002-02-01 | Release date: | 2002-06-19 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Three camelid VHH domains in complex with porcine pancreatic alpha-amylase. Inhibition and versatility of binding topology. J.Biol.Chem., 277, 2002
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4EG6
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![BU of 4eg6 by Molmil](/molmil-images/mine/4eg6) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor Chem 1325 | Descriptor: | 4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(2-chloro-4-methoxyphenoxy)pyrimidin-2-yl}piperazin-2-one, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Koh, C.Y, Kim, J.E, Shibata, S, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | Deposit date: | 2012-03-30 | Release date: | 2012-09-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.901 Å) | Cite: | Distinct States of Methionyl-tRNA Synthetase Indicate Inhibitor Binding by Conformational Selection. Structure, 20, 2012
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4EG1
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![BU of 4eg1 by Molmil](/molmil-images/mine/4eg1) | Trypanosoma brucei methionyl-tRNA synthetase in complex with substrate Methionine | Descriptor: | GLYCEROL, METHIONINE, Methionyl-tRNA synthetase, ... | Authors: | Koh, C.Y, Kim, J.E, Shibata, S, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | Deposit date: | 2012-03-30 | Release date: | 2012-09-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Distinct States of Methionyl-tRNA Synthetase Indicate Inhibitor Binding by Conformational Selection. Structure, 20, 2012
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4EG8
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![BU of 4eg8 by Molmil](/molmil-images/mine/4eg8) | Trypanosoma brucei methionyl-tRNA synthetase in complex with compound Chem 89 | Descriptor: | 2-aminoquinolin-8-ol, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Koh, C.Y, Kim, J.E, Shibata, S, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | Deposit date: | 2012-03-30 | Release date: | 2012-09-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.596 Å) | Cite: | Distinct States of Methionyl-tRNA Synthetase Indicate Inhibitor Binding by Conformational Selection. Structure, 20, 2012
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3K81
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4EG3
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![BU of 4eg3 by Molmil](/molmil-images/mine/4eg3) | Trypanosoma brucei methionyl-tRNA synthetase in complex with product methionyl-adenylate | Descriptor: | GLYCEROL, Methionyl-tRNA synthetase, putative, ... | Authors: | Koh, C.Y, Kim, J.E, Shibata, S, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | Deposit date: | 2012-03-30 | Release date: | 2012-09-12 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.94 Å) | Cite: | Distinct States of Methionyl-tRNA Synthetase Indicate Inhibitor Binding by Conformational Selection. Structure, 20, 2012
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4EG5
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![BU of 4eg5 by Molmil](/molmil-images/mine/4eg5) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor Chem 1312 | Descriptor: | 2-({3-[(3,5-dichlorobenzyl)amino]propyl}amino)quinolin-4(1H)-one, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Koh, C.Y, Kim, J.E, Shibata, S, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | Deposit date: | 2012-03-30 | Release date: | 2012-09-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Distinct States of Methionyl-tRNA Synthetase Indicate Inhibitor Binding by Conformational Selection. Structure, 20, 2012
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3K7U
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![BU of 3k7u by Molmil](/molmil-images/mine/3k7u) | Structure of essential protein from Trypanosoma brucei | Descriptor: | Antibody, MP18 RNA editing complex protein | Authors: | Wu, M. | Deposit date: | 2009-10-13 | Release date: | 2010-11-17 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structures of a key interaction protein from the Trypanosoma brucei editosome in complex with single domain antibodies. J.Struct.Biol., 174, 2011
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6SMR
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![BU of 6smr by Molmil](/molmil-images/mine/6smr) | A. thaliana serine hydroxymethyltransferase isoform 4 (AtSHMT4) in complex with methotrexate | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, METHOTREXATE, ... | Authors: | Ruszkowski, M, Sekula, B, Dauter, Z. | Deposit date: | 2019-08-22 | Release date: | 2020-01-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Structural basis of methotrexate and pemetrexed action on serine hydroxymethyltransferases revealed using plant models. Sci Rep, 9, 2019
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5NFH
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![BU of 5nfh by Molmil](/molmil-images/mine/5nfh) | Trypanosoma brucei methionyl-tRNA synthetase in complex with a quinazolinone inhibitor | Descriptor: | 2-[3-[[4,6-bis(chloranyl)-1~{H}-indol-2-yl]methylamino]propylamino]-3~{H}-quinazolin-4-one, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Robinson, D.A, Eadsforth, T.C, Shepherd, S.M, Torrie, L.S, De Rycker, M, Gilbert, I.H. | Deposit date: | 2017-03-14 | Release date: | 2017-10-11 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Chemical Validation of Methionyl-tRNA Synthetase as a Druggable Target in Leishmania donovani. ACS Infect Dis, 3, 2017
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3I06
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![BU of 3i06 by Molmil](/molmil-images/mine/3i06) | Crystal structure of cruzain covalently bound to a purine nitrile | Descriptor: | 6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile, Cruzipain | Authors: | Ferreira, R.S, Shoichet, B.K, McKerrow, J.H. | Deposit date: | 2009-06-24 | Release date: | 2009-12-15 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Identification and optimization of inhibitors of trypanosomal cysteine proteases: cruzain, rhodesain, and TbCatB. J.Med.Chem., 53, 2010
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1B2Y
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4EGA
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![BU of 4ega by Molmil](/molmil-images/mine/4ega) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor Chem 1320 | Descriptor: | 2-({3-[(3,5-dibromo-2-methoxybenzyl)amino]propyl}amino)quinolin-4(1H)-one, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Koh, C.Y, Kim, J.E, Shibata, S, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | Deposit date: | 2012-03-30 | Release date: | 2012-09-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.698 Å) | Cite: | Distinct States of Methionyl-tRNA Synthetase Indicate Inhibitor Binding by Conformational Selection. Structure, 20, 2012
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4EG4
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![BU of 4eg4 by Molmil](/molmil-images/mine/4eg4) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor Chem 1289 | Descriptor: | 2-({3-[(3,5-dibromo-2-ethoxybenzyl)amino]propyl}amino)quinolin-4(1H)-one, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Koh, C.Y, Kim, J.E, Shibata, S, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | Deposit date: | 2012-03-30 | Release date: | 2012-09-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.151 Å) | Cite: | Distinct States of Methionyl-tRNA Synthetase Indicate Inhibitor Binding by Conformational Selection. Structure, 20, 2012
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6J8R
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![BU of 6j8r by Molmil](/molmil-images/mine/6j8r) | Metallo-Beta-Lactamase VIM-2 in complex with Dual MBL/SBL Inhibitor MS01 | Descriptor: | Beta-lactamase class B VIM-2, FORMIC ACID, GLYCEROL, ... | Authors: | Li, G.-B, Liu, S. | Deposit date: | 2019-01-21 | Release date: | 2019-07-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.575 Å) | Cite: | Structure-Based Development of (1-(3'-Mercaptopropanamido)methyl)boronic Acid Derived Broad-Spectrum, Dual-Action Inhibitors of Metallo- and Serine-beta-lactamases. J.Med.Chem., 62, 2019
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2XE4
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![BU of 2xe4 by Molmil](/molmil-images/mine/2xe4) | Structure of Oligopeptidase B from Leishmania major | Descriptor: | ANTIPAIN, CHLORIDE ION, GLYCEROL, ... | Authors: | McLuskey, K, Paterson, N.G, Bland, N.D, Mottram, J.C, Isaacs, N.W. | Deposit date: | 2010-05-11 | Release date: | 2010-10-06 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Crystal Structure of Leishmania Major Oligopeptidase B Gives Insight Into the Enzymatic Properties of a Trypanosomatid Virulence Factor. J.Biol.Chem., 285, 2010
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5NO1
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2W66
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![BU of 2w66 by Molmil](/molmil-images/mine/2w66) | BtGH84 in complex with HQ602 | Descriptor: | CALCIUM ION, GLYCEROL, N-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)azepan-4-yl]acetamide, ... | Authors: | He, Y, Davies, G.J. | Deposit date: | 2008-12-17 | Release date: | 2009-04-14 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Molecular Basis for Inhibition of Gh84 Glycoside Hydrolases by Substituted Azepanes: Conformational Flexibility Enables Probing of Substrate Distortion. J.Am.Chem.Soc., 131, 2009
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