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7U0S
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BU of 7u0s by Molmil
Crystal Structure of FK506-binding protein 1A from Aspergillus fumigatus Bound to Ascomycin
Descriptor: (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,22R,26aS)-8-ethyl-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone, ACETATE ION, FK506-binding protein 1A, ...
Authors:DeBouver, N.D, Fox III, D, Hoy, M.J, Heitman, J, Lorimer, D.D, Horanyi, P.S, Edwards, T.E, Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2022-02-18
Release date:2022-07-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure-Guided Synthesis of FK506 and FK520 Analogs with Increased Selectivity Exhibit In Vivo Therapeutic Efficacy against Cryptococcus.
Mbio, 13, 2022
8CTO
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BU of 8cto by Molmil
Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.31 in d6-DMSO with cis/trans switching (B-CT conformation)
Descriptor: Cyclic peptide D8.31 DAL-DPR-MLU-DVA-DAL-DPR-MLU-DVA
Authors:Ramelot, T.A, Tejero, R, Montelione, G.T.
Deposit date:2022-05-16
Release date:2022-09-14
Last modified:2022-09-28
Method:SOLUTION NMR
Cite:Accurate de novo design of membrane-traversing macrocycles.
Cell, 185, 2022
8VXD
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BU of 8vxd by Molmil
Structure of Casein kinase I isoform delta (CK1d) complexed with inhibitor 7
Descriptor: (4P)-4-[(3P)-3-(5-fluoropyridin-2-yl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine, Casein kinase I isoform delta
Authors:Thompson, A.A, Milligan, C.M, Sharma, S.
Deposit date:2024-02-04
Release date:2024-05-08
Method:X-RAY DIFFRACTION (2.47 Å)
Cite:Structure-Based Optimization of Selective and Brain Penetrant CK1 delta Inhibitors for the Treatment of Circadian Disruptions.
Acs Med.Chem.Lett., 15, 2024
8VXF
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BU of 8vxf by Molmil
Structure of Casein kinase I isoform delta (CK1d) complexed with inhibitor 15
Descriptor: (2P,3P,8S)-2-(5-fluoropyridin-2-yl)-6,6-dimethyl-3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine, Casein kinase I isoform delta
Authors:Thompson, A.A, Milligan, C.M, Sharma, S.
Deposit date:2024-02-04
Release date:2024-05-08
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Structure-Based Optimization of Selective and Brain Penetrant CK1 delta Inhibitors for the Treatment of Circadian Disruptions.
Acs Med.Chem.Lett., 15, 2024
8CUN
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BU of 8cun by Molmil
Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in 50% d6-DMSO and 50% water with cis/trans switching (CC conformation, 50%)
Descriptor: Cyclic peptide D8.21 DVA-MLE-DPR-LEU-DVA-MLE-DPR-LEU
Authors:Ramelot, T.A, Tejero, R, Montelione, G.T.
Deposit date:2022-05-17
Release date:2022-09-14
Last modified:2024-11-06
Method:SOLUTION NMR
Cite:Accurate de novo design of membrane-traversing macrocycles.
Cell, 185, 2022
8CWA
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BU of 8cwa by Molmil
Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in CDCl3 with cis/trans switching (TC conformation, 53%)
Descriptor: Cyclic peptide D8.21 DVA-MLE-DPR-LEU-DVA-MLE-DPR-LEU
Authors:Ramelot, T.A, Tejero, R, Montelione, G.T.
Deposit date:2022-05-18
Release date:2022-09-14
Last modified:2024-11-06
Method:SOLUTION NMR
Cite:Accurate de novo design of membrane-traversing macrocycles.
Cell, 185, 2022
6BRT
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BU of 6brt by Molmil
F-box protein CTH with hydrolase
Descriptor: (5R)-5-hydroxy-3-methylfuran-2(5H)-one, D3-CTH-D14-D-ring
Authors:Shabek, N, Zheng, N, Mao, H, Hinds, T.R, Ticchiarelli, F, Leyser, O.
Deposit date:2017-12-01
Release date:2018-11-21
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.393 Å)
Cite:Structural plasticity of D3-D14 ubiquitin ligase in strigolactone signalling.
Nature, 563, 2018
7ZU6
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BU of 7zu6 by Molmil
Polyoxidovanadate interaction with proteins: crystal structure of lysozyme bound to tetra-vanadate ion (structure 1)
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CYCLO-TETRAMETAVANADATE, Lysozyme, ...
Authors:Tito, G, Merlino, A, Ferraro, G.
Deposit date:2022-05-11
Release date:2023-05-24
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.183 Å)
Cite:Stabilization and Binding of [V 4 O 12 ] 4- and Unprecedented [V 20 O 54 (NO 3 )] n- to Lysozyme upon Loss of Ligands and Oxidation of the Potential Drug V IV O(acetylacetonato) 2.
Angew.Chem.Int.Ed.Engl., 62, 2023
2FMY
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BU of 2fmy by Molmil
CO-dependent transcription factor CooA from Carboxydothermus hydrogenoformans (Imidazole-bound form)
Descriptor: IMIDAZOLE, PROTOPORPHYRIN IX CONTAINING FE, carbon monoxide oxidation system transcription regulator CooA-1
Authors:Higuchi, Y, Komori, H.
Deposit date:2006-01-10
Release date:2007-01-16
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal Structure of CO-sensing Transcription Activator CooA Bound to Exogenous Ligand Imidazole
J.Mol.Biol., 367, 2007
2ZEY
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BU of 2zey by Molmil
Family 16 carbohydrate binding module
Descriptor: CALCIUM ION, S-layer associated multidomain endoglucanase, beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-alpha-D-mannopyranose, ...
Authors:Nair, S.K, Bae, B.
Deposit date:2007-12-18
Release date:2008-03-04
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Molecular Basis for the Selectivity and Specificity of Ligand Recognition by the Family 16 Carbohydrate-binding Modules from Thermoanaerobacterium polysaccharolyticum ManA
J.Biol.Chem., 283, 2008
1W8D
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BU of 1w8d by Molmil
Binary structure of human DECR.
Descriptor: 2,4-DIENOYL-COA REDUCTASE, MITOCHONDRIAL PRECURSOR, GLYCEROL, ...
Authors:Alphey, M.S, Byres, E, Hunter, W.N.
Deposit date:2004-09-20
Release date:2004-10-28
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure and Reactivity of Human Mitochondrial 2,4-Dienoyl-Coa Reductase: Enzyme-Ligand Interactions in a Distinctive Short-Chain Reductase Active Site
J.Biol.Chem., 280, 2005
6QC0
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BU of 6qc0 by Molmil
PCNA complex with Cdt2 C-terminal PIP-box peptide
Descriptor: Denticleless protein homolog, Proliferating cell nuclear antigen
Authors:Perrakis, A.P, von Castelmur, E.
Deposit date:2018-12-25
Release date:2019-01-23
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Direct binding of Cdt2 to PCNA is important for targeting the CRL4Cdt2E3 ligase activity to Cdt1.
Life Sci Alliance, 1, 2018
6QCG
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BU of 6qcg by Molmil
PCNA complex with Cdt1 N-terminal PIP-box peptide
Descriptor: DNA replication factor Cdt1, Proliferating cell nuclear antigen
Authors:Perrakis, A, von Castelmur, E.
Deposit date:2018-12-28
Release date:2019-01-23
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Direct binding of Cdt2 to PCNA is important for targeting the CRL4Cdt2E3 ligase activity to Cdt1.
Life Sci Alliance, 1, 2018
8AIJ
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BU of 8aij by Molmil
STRUCTURE OF THE LECB LECTIN FROM PSEUDOMONAS AERUGINOSA STRAIN PAO1 IN COMPLEX WITH N-(alpha-L-Fucopyranosyl)benzamide (6)
Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, Fucose-binding lectin PA-IIL, ...
Authors:Meiers, J, Mala, P, Varrot, A, Siebs, E, Imberty, A, Titz, A.
Deposit date:2022-07-26
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Discovery of N -beta-l-Fucosyl Amides as High-Affinity Ligands for the Pseudomonas aeruginosa Lectin LecB.
J.Med.Chem., 65, 2022
1SQ6
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BU of 1sq6 by Molmil
Plasmodium falciparum homolog of Uridine phosphorylase/Purine nucleoside phosphorylase
Descriptor: SULFATE ION, uridine phosphorylase, putative
Authors:Robien, M.A, Hol, W.G.J, Structural Genomics of Pathogenic Protozoa Consortium (SGPP)
Deposit date:2004-03-17
Release date:2004-04-06
Last modified:2024-11-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structures of Plasmodium falciparum purine nucleoside phosphorylase complexed with sulfate and its natural substrate inosine.
Acta Crystallogr.,Sect.D, 61, 2005
8AIY
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BU of 8aiy by Molmil
STRUCTURE OF THE LECB LECTIN FROM PSEUDOMONAS AERUGINOSA STRAIN PAO1 IN COMPLEX WITH N-(beta-L-Fucopyranosyl)-biphenyl-3-carboxamide (4i)
Descriptor: CALCIUM ION, Fucose-binding lectin PA-IIL, N-(beta-L-Fucopyranosyl)-biphenyl-3-carboxamide, ...
Authors:Meiers, J, Mala, P, Varrot, A, Siebs, E, Imberty, A, Titz, A.
Deposit date:2022-07-27
Release date:2022-11-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Discovery of N -beta-l-Fucosyl Amides as High-Affinity Ligands for the Pseudomonas aeruginosa Lectin LecB.
J.Med.Chem., 65, 2022
2BX4
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BU of 2bx4 by Molmil
Crystal Structure of SARS Coronavirus Main Proteinase (P21212)
Descriptor: 3C-like proteinase nsp5
Authors:Verschueren, K.H.G, Mesters, J.R, Bigalke, J, Hilgenfeld, R.
Deposit date:2005-07-22
Release date:2005-09-26
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.79 Å)
Cite:Ph-Dependent Conformational Flexibility of the Sars-Cov Main Proteinase (M(Pro)) Dimer: Molecular Dynamics Simulations and Multiple X-Ray Structure Analyses.
J.Mol.Biol., 354, 2005
8X1V
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BU of 8x1v by Molmil
NMR structure of a bimolecular parallel G-quadruplex formed by AAGGG repeats from pathogenic RFC1 gene
Descriptor: DNA (5'-D(*AP*AP*GP*GP*GP*AP*AP*GP*GP*GP*AP*A)-3')
Authors:Wang, Y, Guo, P, Han, D.
Deposit date:2023-11-08
Release date:2024-01-17
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Structural investigation of pathogenic RFC1 AAGGG pentanucleotide repeats reveals a role of G-quadruplex in dysregulated gene expression in CANVAS.
Nucleic Acids Res., 52, 2024
8X38
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BU of 8x38 by Molmil
Crystal Structure of Decarboxylative Vanillate 1-Hydroxylase from Phanerochaete chrysosporium
Descriptor: ACETATE ION, Decarboxylative Vanillate 1-Hydroxylase, FLAVIN-ADENINE DINUCLEOTIDE
Authors:Suzuki, H, Mori, R, Ishida, T, Igarashi, K, Shimizu, M.
Deposit date:2023-11-12
Release date:2024-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Decarboxylative Vanillate 1-Hydroxylase from Phanerochaete chrysosporium
To Be Published
1USI
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BU of 1usi by Molmil
L-leucine-binding protein with phenylalanine bound
Descriptor: LEUCINE-SPECIFIC BINDING PROTEIN, PHENYLALANINE
Authors:Magnusson, U, Salopek-Sondi, B, Luck, L.A, Mowbray, S.L.
Deposit date:2003-11-24
Release date:2003-12-18
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:X-Ray Structures of the Leucine-Binding Protein Illustrate Conformational Changes and the Basis of Ligand Specificity
J.Biol.Chem., 279, 2004
2G8T
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BU of 2g8t by Molmil
Indole-amidine Complexes with Bovine Trypsin
Descriptor: 2-(2-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE, CALCIUM ION, Cationic trypsin, ...
Authors:Kline, A.D, Briggs, S.L, Subramaniam, S.
Deposit date:2006-03-03
Release date:2006-09-05
Last modified:2024-10-30
Method:X-RAY DIFFRACTION (1.41 Å)
Cite:Ligand Epitoping By Proton NMR Chemical Shift Differences
To be published
2ZQY
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BU of 2zqy by Molmil
T-state structure of allosteric L-lactate dehydrogenase from Lactobacillus casei
Descriptor: L-lactate dehydrogenase, NITRATE ION
Authors:Arai, K, Ishimitsu, T, Fushinobu, S, Uchikoba, H, Matsuzawa, H, Taguchi, H.
Deposit date:2008-08-22
Release date:2009-09-08
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Active and inactive state structures of unliganded Lactobacillus casei allosteric L-lactate dehydrogenase.
Proteins, 78, 2010
2WY4
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BU of 2wy4 by Molmil
Structure of bacterial globin from Campylobacter jejuni at 1.35 A resolution
Descriptor: CYANIDE ION, PROTOPORPHYRIN IX CONTAINING FE, SINGLE DOMAIN HAEMOGLOBIN
Authors:Barynin, V.V, Sedelnikova, S.E, Shepherd, M, Wu, G, Poole, R.K, Rice, D.W.
Deposit date:2009-11-11
Release date:2010-02-16
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:The Single-Domain Globin from the Pathogenic Bacterium Campylobacter Jejuni: Novel D-Helix Conformation, Proximal Hydrogen Bonding that Influences Ligand Binding, and Peroxidase-Like Redox Properties.
J.Biol.Chem., 285, 2010
7ZW3
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BU of 7zw3 by Molmil
Crystal Structure of human MAO B in complex with (Z)-N-benzyl-1-(8-hydroxyquinolin-2-yl)methanimine oxide (inhibitor 19)
Descriptor: 1-(8-oxidanylquinolin-2-yl)-N-(phenylmethyl)methanimine oxide, Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Binda, C, Gottinger, A.
Deposit date:2022-05-18
Release date:2023-03-29
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2 Å)
Cite:8-Hydroxyquinolylnitrones as multifunctional ligands for the therapy of neurodegenerative diseases.
Acta Pharm Sin B, 13, 2023
7X9U
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BU of 7x9u by Molmil
Type-II KH motif of human mitochondrial RbfA
Descriptor: Putative ribosome-binding factor A, mitochondrial
Authors:Kuwasako, K, Suzuki, S, Furue, M, Takizawa, M, Takahashi, M, Tsuda, K, Nagata, T, Watanabe, S, Tanaka, A, Kobayashi, N, Kigawa, T, Guntert, P, Shirouzu, M, Yokoyama, S, Muto, Y, RIKEN Structural Genomics/Proteomics Initiative (RSGI)
Deposit date:2022-03-16
Release date:2023-01-25
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:1 H, 13 C, and 15 N resonance assignments and solution structures of the KH domain of human ribosome binding factor A, mtRbfA, involved in mitochondrial ribosome biogenesis.
Biomol.Nmr Assign., 16, 2022

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