7SXJ
 
 | | BIO-2895 (BRD0705) bound GSK3beta-axin complex | | Descriptor: | (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Glycogen synthase kinase-3 beta, axin peptide | | Authors: | Chodaparambil, J.V. | | Deposit date: | 2021-11-23 | | Release date: | 2023-06-14 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors.
Acs Chem Neurosci, 14, 2023
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8D6S
 | | Rana catesbeiana saxiphilin mutant - Y558A:STX (co-crystal) | | Descriptor: | Saxiphilin, [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate | | Authors: | Chen, Z, Zakrzewska, S, Minor, D.L. | | Deposit date: | 2022-06-06 | | Release date: | 2022-11-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Definition of a saxitoxin (STX) binding code enables discovery and characterization of the anuran saxiphilin family.
Proc.Natl.Acad.Sci.USA, 119, 2022
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8CZA
 | | Crystal structure of the first bromodomain (BD1) of human BRDT bound to GXH-IV-075 | | Descriptor: | 4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluoro-N-[1-(14-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]phenyl}-14-oxo-4,7,10-trioxa-13-azatetradecanan-1-oyl)piperidin-4-yl]benzamide, Bromodomain testis-specific protein, SODIUM ION | | Authors: | Chan, A, Schonbrunn, E. | | Deposit date: | 2022-05-24 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.96 Å) | | Cite: | Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity.
J.Med.Chem., 65, 2022
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8D6M
 | | Nanorana parkeri saxiphilin:STX (co-crystal) | | Descriptor: | PENTAETHYLENE GLYCOL, Saxiphilin, [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate | | Authors: | Zakrzewska, S, Chen, Z, Minor, D.L. | | Deposit date: | 2022-06-06 | | Release date: | 2022-11-02 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Definition of a saxitoxin (STX) binding code enables discovery and characterization of the anuran saxiphilin family.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7SXF
 | | BIO-2895 (BRD0705) bound GSK3alpha-axin complex | | Descriptor: | (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Axin peptide, CALCIUM ION, ... | | Authors: | Chodaparambil, J.V. | | Deposit date: | 2021-11-23 | | Release date: | 2023-06-14 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors.
Acs Chem Neurosci, 14, 2023
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8D6U
 | | Rana catesbeiana saxiphilin:F-STX (soaked) | | Descriptor: | (2P)-4-({6-[({[(3aS,4R,7R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methoxy}carbonyl)amino]hexyl}carbamoyl)-2-{[4aP,9(9a)P]-6-hydroxy-3-oxo-3H-xanthen-9-yl}benzoic acid, Saxiphilin | | Authors: | Chen, Z, Zakrzewska, S, Minor, D.L. | | Deposit date: | 2022-06-06 | | Release date: | 2022-11-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Definition of a saxitoxin (STX) binding code enables discovery and characterization of the anuran saxiphilin family.
Proc.Natl.Acad.Sci.USA, 119, 2022
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3T6I
 | | Endothiapepsin in complex with an azepin derivative | | Descriptor: | (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-azepinium, (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-{[(4-bromobenzoyl)oxy]methyl}-2,3,4,7-tetrahydro-1H-azepinium, 4-bromobenzoic acid, ... | | Authors: | Koester, H, Heine, A, Klebe, G. | | Deposit date: | 2011-07-28 | | Release date: | 2012-08-01 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Endothiapepsin in complex with an azepin derivative
To be Published
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5YQB
 | | Crystal structure of E.coli aminopeptidase N in complex with Puromycin | | Descriptor: | (2R,3R,4S,5S)-4-AMINO-2-[6-(DIMETHYLAMINO)-9H-PURIN-9-YL]-5-(HYDROXYMETHYL)TETRAHYDRO-3-FURANOL, Aminopeptidase N, GLYCEROL, ... | | Authors: | Marapaka, A.K, Ganji, R.J, Reddi, R, Addlagatta, A. | | Deposit date: | 2017-11-06 | | Release date: | 2018-11-14 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Puromycin, a selective inhibitor of PSA acts as a substrate for other M1 family aminopeptidases: Biochemical and structural basis
Int.J.Biol.Macromol., 165, 2020
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7NSN
 | | Multi-domain GH92 alpha-1,2-mannosidase from Neobacillus novalis: mannoimidazole complex | | Descriptor: | (5R,6R,7S,8R)-5-(HYDROXYMETHYL)-5,6,7,8-TETRAHYDROIMIDAZO[1,2-A]PYRIDINE-6,7,8-TRIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ... | | Authors: | Kolaczkowski, B.M, Moroz, O.V, Blagova, E, Davies, G.J, Wilson, K.S, Moeler, M.S, Meyer, A.S, Westh, P, Jensen, K, Krogh, K.B.R.M. | | Deposit date: | 2021-03-08 | | Release date: | 2022-09-21 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Structural and functional characterization of a multi-domain GH92 alpha-1,2-mannosidase from Neobacillus novalis.
Acta Crystallogr D Struct Biol, 79, 2023
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3JX0
 | | Structure of rat neuronal nitric oxide synthase D597N mutant heme domain in complex with N1-{(3'S,4'S)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, GLYCEROL, ... | | Authors: | Delker, S.L, Li, H, Poulos, T.L. | | Deposit date: | 2009-09-18 | | Release date: | 2010-05-05 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Unexpected binding modes of nitric oxide synthase inhibitors effective in the prevention of a cerebral palsy phenotype in an animal model.
J.Am.Chem.Soc., 132, 2010
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6ZPD
 | | gamma-tocopherol transfer protein | | Descriptor: | (2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRIDECYL]CHROMAN-6-OL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Alpha-tocopherol transfer protein, ... | | Authors: | Aeschimann, W, Kammer, S, Staats, S, Stocker, A. | | Deposit date: | 2020-07-08 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Engineering of a functional gamma-tocopherol transfer protein.
Redox Biol, 38, 2020
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3SU9
 | | E. Cloacae MURA in complex with UDP-N-acetylmuramic acid and covalent adduct of PEP with Cys115 | | Descriptor: | (2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoic acid, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Zhu, J.-Y, Yang, Y, Schonbrunn, E. | | Deposit date: | 2011-07-11 | | Release date: | 2012-03-07 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Functional Consequence of Covalent Reaction of Phosphoenolpyruvate with UDP-N-acetylglucosamine 1-Carboxyvinyltransferase (MurA).
J.Biol.Chem., 287, 2012
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8FJ7
 | | LSD1-CoREST in complex with T108 and SNAG peptide | | Descriptor: | Lysine-specific histone demethylase 1A, REST corepressor 1, Zinc finger protein SNAI1, ... | | Authors: | Caroli, J, Mattevi, A. | | Deposit date: | 2022-12-19 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1
to be published
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8FQJ
 | | LSD1-CoREST in complex with T14, short soaking | | Descriptor: | Lysine-specific histone demethylase 1A, REST corepressor 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R,4R)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-3-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate | | Authors: | Caroli, J, Mattevi, A. | | Deposit date: | 2023-01-06 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1
To be published
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8FJ4
 | | LSD1-CoREST in complex with T108, short soaking | | Descriptor: | 3-[(1R,2S)-2-(cyclobutylamino)cyclopropyl]-N-phenylbenzamide, Lysine-specific histone demethylase 1A, REST corepressor 1, ... | | Authors: | Caroli, J, Mattevi, A. | | Deposit date: | 2022-12-19 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1
to be published
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6FCR
 | | The X-ray Structure of Lytic Transglycosylase Slt inactive mutant E503Q from Pseudomonas aeruginosa in complex with NAG-NAMtetrapeptide-NAG-anhNAMtetrapeptide | | Descriptor: | 2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCT-3-YLOXY)-PROPIONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-N-acetyl-beta-muramic acid-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | | Authors: | Batuecas, M.T, Dominguez-Gil, T, Hermoso, J.A. | | Deposit date: | 2017-12-21 | | Release date: | 2018-04-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Exolytic and endolytic turnover of peptidoglycan by lytic transglycosylase Slt ofPseudomonas aeruginosa.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6ZSD
 | | Human mitochondrial ribosome in complex with mRNA, P-site tRNA and E-site tRNA | | Descriptor: | 12S mitochondrial rRNA, 16S mitochondrial rRNA, 28S ribosomal protein S10, ... | | Authors: | Aibara, S, Singh, V, Modelska, A, Amunts, A. | | Deposit date: | 2020-07-15 | | Release date: | 2020-09-16 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Structural basis of mitochondrial translation.
Elife, 9, 2020
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5M16
 | | Structure of GH36 alpha-galactosidase from Thermotoga maritima in complex with a hydrolysed cyclopropyl carbasugar. | | Descriptor: | (1~{R},2~{S},3~{S},4~{S},5~{S},6~{S})-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3,4,5-tetrol, Alpha-galactosidase, MAGNESIUM ION, ... | | Authors: | Pengelly, R, Gloster, T. | | Deposit date: | 2016-10-07 | | Release date: | 2016-11-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Structural Snapshots for Mechanism-Based Inactivation of a Glycoside Hydrolase by Cyclopropyl Carbasugars.
Angew.Chem.Int.Ed.Engl., 55, 2016
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4X20
 | | Discovery of cytotoxic Dolastatin 10 analogs with N-terminal modifications | | Descriptor: | 2-methyl-L-prolyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Parris, K.D. | | Deposit date: | 2014-11-25 | | Release date: | 2015-03-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Discovery of cytotoxic dolastatin 10 analogues with N-terminal modifications.
J.Med.Chem., 57, 2014
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3DMR
 | | STRUCTURE OF DMSO REDUCTASE FROM RHODOBACTER CAPSULATUS AT PH 7.0 | | Descriptor: | 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, DMSO REDUCTASE, MOLYBDENUM(VI) ION, ... | | Authors: | Mcalpine, A.S, Bailey, S. | | Deposit date: | 1997-04-25 | | Release date: | 1998-03-18 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Molybdenum Active Centre of Dmso Reductase from Rhodobacter Capsulatus: Crystal Structure of the Oxidised Enzyme at 1.82-A Resolution and the Dithionite-Reduced Enzyme at 2.8-A Resolution
J.Biol.Inorg.Chem., 2, 1997
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3ZM6
 | | CRYSTAL STRUCTURE OF MURF LIGASE IN COMPLEX WITH CYANOTHIOPHENE INHIBITOR | | Descriptor: | N-(6-(4-(2h-tetrazol-5-yl)benzyl)-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2,4-dichloro-5-(morpholinosulfonyl)benzamide, UDP-N-ACETYLMURAMOYL-TRIPEPTIDE--D-ALANYL-D-ALANINE LIGASE | | Authors: | Hrast, M, Turk, S, Sosic, I, Knez, D, Randall, C.P, Barreteau, H, Contreras-Martel, C, Dessen, A, ONeill, A.J, Mengin-Lecreulx, D, Blanot, D, Gobec, S. | | Deposit date: | 2013-02-05 | | Release date: | 2013-07-03 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Structure-Activity Relationships of New Cyanothiophene Inhibitors of the Essential Peptidoglycan Biosynthesis Enzyme Murf.
Eur.J.Med.Chem., 66C, 2013
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8WE6
 | | Human L-type voltage-gated calcium channel Cav1.2 at 2.9 Angstrom resolution | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Gao, S, Yao, X, Yan, N. | | Deposit date: | 2023-09-17 | | Release date: | 2023-12-06 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structural basis for human Ca v 1.2 inhibition by multiple drugs and the neurotoxin calciseptine.
Cell, 186, 2023
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8JH6
 | | Crystal structure of apixaban-bound racemic ABLE | | Descriptor: | 1-(4-METHOXYPHENYL)-7-OXO-6-[4-(2-OXOPIPERIDIN-1-YL)PHENYL]-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDINE-3-CARBOXAMIDE, D-ABLE, L-ABLE | | Authors: | Zhao, K, Li, T. | | Deposit date: | 2023-05-22 | | Release date: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of apixaban-bound racemic ABLE
To Be Published
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8RT3
 | | Hen Egg White Lysozyme Crystallized with Bioassembler in Space Microgravity Conditions | | Descriptor: | 10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID, CHLORIDE ION, GADOLINIUM ATOM, ... | | Authors: | MacCarthy, C, Koudan, E.V, Petrov, S.V, Levin, A.A, Khesuani, Y.D, Borshchevskiy, V. | | Deposit date: | 2024-01-25 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Hen Egg White Lysozyme Crystallized with Bioassembler in Space Microgravity Conditions
To Be Published
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8R5U
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