4UVR
 
 | | Binding mode, selectivity and potency of N-indolyl-oxopyridinyl-4- amino-propanyl-based inhibitors targeting Trypanosoma cruzi CYP51 | | Descriptor: | Nalpha-{4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-DEMETHYLASE, ... | | Authors: | Vieira, D.F, Choi, J.Y, Calvet, C.M, Gut, J, Kellar, D, Siqueira-Neto, J.L, Johnston, J.B, McKerrow, J.H, Roush, W.R, Podust, L.M. | | Deposit date: | 2014-08-08 | | Release date: | 2014-11-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Binding Mode and Potency of N-Indolyl-Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi Cyp51
J.Med.Chem., 57, 2014
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6THL
 | | Crystal structure of the complex between RTT106 and BCD1 | | Descriptor: | Box C/D snoRNA protein 1, Rtt106p | | Authors: | Charron, C, Bragantini, B, Manival, X, Charpentier, B. | | Deposit date: | 2019-11-20 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The box C/D snoRNP assembly factor Bcd1 interacts with the histone chaperone Rtt106 and controls its transcription dependent activity.
Nat Commun, 12, 2021
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1U64
 | | The Solution Structure of d(G3T4G4)2 | | Descriptor: | 5'-D(*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*G)-3' | | Authors: | Sket, P, Crnugelj, M, Plavec, J. | | Deposit date: | 2004-07-29 | | Release date: | 2004-10-26 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | d(G3T4G4) forms unusual dimeric G-quadruplex structure with the same general fold in the presence of K+, Na+ or NH4+ ions.
Bioorg.Med.Chem., 12, 2004
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5JMW
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC50 and manganese | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, ... | | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | Deposit date: | 2016-04-29 | | Release date: | 2016-08-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin.
Chemmedchem, 11, 2016
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5JMP
 | | Structure of Plasmodium falciparum DXR in complex with a beta-substituted fosmidomycin analogue, LC57 and manganese | | Descriptor: | 1,2-ETHANEDIOL, 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic, ... | | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | | Deposit date: | 2016-04-29 | | Release date: | 2016-08-24 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with beta-Arylpropyl Analogues of Fosmidomycin.
Chemmedchem, 11, 2016
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5K55
 | | Human muscle fructose-1,6-bisphosphatase E69Q mutant in active R-state in complex with fructose-6-phosphate | | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, Fructose-1,6-bisphosphatase isozyme 2 | | Authors: | Barciszewski, J, Wisniewski, J, Kolodziejczyk, R, Dzugaj, A, Jaskolski, M, Rakus, D. | | Deposit date: | 2016-05-23 | | Release date: | 2017-06-07 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.977 Å) | | Cite: | Structural studies of human muscle FBPase
To Be Published
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5K8B
 | | X-ray structure of KdnA, 8-amino-3,8-dideoxy-alpha-D-manno-octulosonate transaminase, from Shewanella oneidensis in the presence of the external aldimine with PLP and glutamate | | Descriptor: | 8-amino-3,8-dideoxy-alpha-D-manno-octulosonate transaminase, CHLORIDE ION, N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-D-GLUTAMIC ACID, ... | | Authors: | Holden, H.M, Thoden, J.B, Zachman-Brockmeyer, T.R. | | Deposit date: | 2016-05-28 | | Release date: | 2016-06-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structures of KdnB and KdnA from Shewanella oneidensis: Key Enzymes in the Formation of 8-Amino-3,8-Dideoxy-d-Manno-Octulosonic Acid.
Biochemistry, 55, 2016
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5K56
 | | Human muscle fructose-1,6-bisphosphatase in active R-state in complex with fructose-1,6-bisphosphate | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, Fructose-1,6-bisphosphatase isozyme 2 | | Authors: | Barciszewski, J, Wisniewski, J, Kolodziejczyk, R, Dzugaj, A, Jaskolski, M, Rakus, D. | | Deposit date: | 2016-05-23 | | Release date: | 2017-06-07 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.198 Å) | | Cite: | Structural studies of human muscle FBPase
To Be Published
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1KQE
 | | Solution structure of a linked shortened gramicidin A in benzene/acetone 10:1 | | Descriptor: | MINI-GRAMICIDIN A | | Authors: | Arndt, H.D, Bockelmann, D, Knoll, A, Lamberth, S, Griesinger, C, Koert, U. | | Deposit date: | 2002-01-05 | | Release date: | 2002-11-27 | | Last modified: | 2023-11-15 | | Method: | SOLUTION NMR | | Cite: | Cation Control in Functional Helical Programming: Structures of a D,L-Peptide Ion Channel
Angew.Chem.Int.Ed.Engl., 41, 2002
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3S6T
 | | Crystal Structure of insect beta-N-acetyl-D-hexosaminidase OfHex1 V327G complexed with PUGNAc | | Descriptor: | N-acetylglucosaminidase, O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-PHENYLCARBAMATE | | Authors: | Zhang, H, Liu, T, Yang, Q, Shen, X. | | Deposit date: | 2011-05-26 | | Release date: | 2012-04-11 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Active-pocket size differentiating insectile from bacterial chitinolytic beta-N-acetyl-D-hexosaminidases.
Biochem.J., 438, 2011
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2V4V
 | | Crystal Structure of a Family 6 Carbohydrate-Binding Module from Clostridium cellulolyticum in complex with xylose | | Descriptor: | GH59 GALACTOSIDASE, SODIUM ION, beta-D-xylopyranose | | Authors: | Abbott, D.W, Ficko-Blean, E, Lammerts van Bueren, A, Coutinho, P.M, Henrissat, B, Gilbert, H.J, Boraston, A.B. | | Deposit date: | 2008-09-29 | | Release date: | 2009-10-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Analysis of the Structural and Functional Diversity of Plant Cell Wall Specific Family 6 Carbohydrate Binding Modules.
Biochemistry, 48, 2009
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2VEZ
 | | AfGNA1 crystal structure complexed with Acetyl-CoA and Glucose-6P gives new insights into catalysis | | Descriptor: | 6-O-phosphono-alpha-D-glucopyranose, ACETYL COENZYME *A, PHOSPHATE ION, ... | | Authors: | Hurtado-Guerrero, R, Raimi, O, Shepherd, S, van Aalten, D.M.F. | | Deposit date: | 2007-10-27 | | Release date: | 2009-03-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Glucose-6-Phosphate as a Probe for the Glucosamine- 6-Phosphate N-Acetyltransferase Michaelis Complex.
FEBS Lett., 581, 2007
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1KIF
 | | D-AMINO ACID OXIDASE FROM PIG KIDNEY | | Descriptor: | BENZOIC ACID, D-AMINO ACID OXIDASE, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Todone, F, Mattevi, A. | | Deposit date: | 1996-01-19 | | Release date: | 1996-07-11 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structure of D-amino acid oxidase: a case of active site mirror-image convergent evolution with flavocytochrome b2.
Proc.Natl.Acad.Sci.USA, 93, 1996
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2ITM
 | | Crystal structure of the E. coli xylulose kinase complexed with xylulose | | Descriptor: | AMMONIUM ION, D-XYLULOSE, SULFATE ION, ... | | Authors: | di Luccio, E, Voegtli, J, Wilson, D.K. | | Deposit date: | 2006-10-19 | | Release date: | 2006-11-14 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural and kinetic studies of induced fit in xylulose kinase from Escherichia coli.
J.Mol.Biol., 365, 2007
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4V38
 | | Apo-structure of alpha2,3-sialyltransferase variant 1 from Pasteurella dagmatis | | Descriptor: | SIALYLTRANSFERASE | | Authors: | Pavkov-Keller, T, Schmoelzer, K, Czabany, T, Luley-Goedl, C, Ribitsch, D, Schwab, H, Nidetzky, B, Gruber, K. | | Deposit date: | 2014-10-17 | | Release date: | 2015-04-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Complete Switch from Alpha2,3- to Alpha2,6-Regioselectivity in Pasteurella Dagmatis Beta-D-Galactoside Sialyltransferase by Active-Site Redesign
Chem.Commun.(Camb.), 51, 2015
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4V2U
 | | Apo-structure of alpha2,3-sialyltransferase from Pasteurella dagmatis | | Descriptor: | SIALYLTRANSFERASE | | Authors: | Pavkov-Keller, T, Schmoelzer, K, Czabany, T, Luley-Goedl, C, Ribitsch, D, Schwab, H, Nidetzky, B, Gruber, K. | | Deposit date: | 2014-10-15 | | Release date: | 2015-04-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Complete Switch from Alpha2,3- to Alpha2,6-Regioselectivity in Pasteurella Dagmatis Beta-D-Galactoside Sialyltransferase by Active-Site Redesign
Chem.Commun.(Camb.), 51, 2015
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4W8D
 | | Crystal structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06454589). | | Descriptor: | 5-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine, Serine/threonine-protein kinase 24 36 kDa subunit | | Authors: | Jasti, J, Song, X, Griffor, M, Kurumbail, R.G. | | Deposit date: | 2014-08-24 | | Release date: | 2015-03-18 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Discovery and preclinical profiling of 3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PF-06447475), a highly potent, selective, brain penetrant, and in vivo active LRRK2 kinase inhibitor.
J.Med.Chem., 58, 2015
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1KLF
 | | FIMH ADHESIN-FIMC CHAPERONE COMPLEX WITH D-MANNOSE | | Descriptor: | CHAPERONE PROTEIN FIMC, FIMH PROTEIN, alpha-D-mannopyranose | | Authors: | Hung, C.S, Bouckaert, J. | | Deposit date: | 2001-12-11 | | Release date: | 2002-06-05 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Structural basis of tropism of Escherichia coli to the bladder during urinary tract infection.
Mol.Microbiol., 44, 2002
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1U43
 | | IspF with 4-diphosphocytidyl-2c-methyl-D-erythritol 2-phosphate | | Descriptor: | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL 2-PHOSPHATE | | Authors: | Steinbacher, S, Kaiser, J, Wungsintaweekul, J, Hecht, S, Eisenreich, W, Gerhardt, S, Bacher, A, Rohdich, F. | | Deposit date: | 2004-07-23 | | Release date: | 2004-08-31 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structure of 2C-Methyl-D-Erythritol-2,4-Cyclodiphosphate Synthase Involved in Mevalonate Independent Biosynthesis of Isoprenoids
J.Mol.Biol., 316, 2002
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2VGC
 | | GAMMA-CHYMOTRYPSIN D-PARA-CHLORO-1-ACETAMIDO BORONIC ACID INHIBITOR COMPLEX | | Descriptor: | D-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID, GAMMA CHYMOTRYPSIN, SULFATE ION | | Authors: | Stoll, V.S, Eger, B.T, Hynes, R.C, Martichonok, V, Jones, J.B, Pai, E.F. | | Deposit date: | 1997-05-01 | | Release date: | 1997-11-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Differences in binding modes of enantiomers of 1-acetamido boronic acid based protease inhibitors: crystal structures of gamma-chymotrypsin and subtilisin Carlsberg complexes.
Biochemistry, 37, 1998
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7RMR
 | | Crystal structure of [I11L]cycloviolacin O2 | | Descriptor: | D-[I11L]cycloviolacin O2, THIOCYANATE ION, [I11L]cycloviolacin O2 | | Authors: | Huang, Y.H, Du, Q, Craik, D.J. | | Deposit date: | 2021-07-28 | | Release date: | 2021-09-22 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Enabling Efficient Folding and High-Resolution Crystallographic Analysis of Bracelet Cyclotides.
Molecules, 26, 2021
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7RMS
 | | Crystal structure of [I11G]cycloviolacin O2 | | Descriptor: | D-[I11L]cycloviolacin O2, THIOCYANATE ION, [I11L]cycloviolacin O2 | | Authors: | Huang, Y.H, Du, Q, Craik, D.J. | | Deposit date: | 2021-07-28 | | Release date: | 2021-09-22 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Enabling Efficient Folding and High-Resolution Crystallographic Analysis of Bracelet Cyclotides.
Molecules, 26, 2021
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7RIJ
 | | [I11G]hyen D | | Descriptor: | ACETATE ION, Cyclotide hyen-D, D-[I11L]hyen D | | Authors: | Du, Q, Huang, Y.H, Wang, C.K, Craik, D.J. | | Deposit date: | 2021-07-20 | | Release date: | 2021-09-22 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Enabling efficient folding and high-resolution crystallographic analysis of bracelet cyclotides
Molecules, 26(18), 2021
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7RIH
 | | hyen D | | Descriptor: | CITRATE ANION, Cyclotide hyen-D, D-[I11L]hyen D | | Authors: | Du, Q, Huang, Y.H, Craik, D.J, Wang, C.K. | | Deposit date: | 2021-07-20 | | Release date: | 2021-09-22 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Enabling efficient folding and high-resolution crystallographic analysis of bracelet cyclotides
Molecules, 26(18), 2021
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6F3L
 | | The crystal structure of Glycogen Phosphorylase in complex with 10b | | Descriptor: | 6-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1~{H}-1,2,4-triazol-3-yl]naphthalene-2-carboxylic acid, Glycogen phosphorylase, muscle form, ... | | Authors: | Kyriakis, E, Barkas, T.A, Stravodimos, G.A, Skamnaki, V.T, Leonidas, D.D. | | Deposit date: | 2017-11-28 | | Release date: | 2018-02-28 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A multidisciplinary study of 3-( beta-d-glucopyranosyl)-5-substituted-1,2,4-triazole derivatives as glycogen phosphorylase inhibitors: Computation, synthesis, crystallography and kinetics reveal new potent inhibitors.
Eur J Med Chem, 147, 2018
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