5HD0
 
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5HDU
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5HDV
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2QN2
 | | Glycogen Phosphorylase b in complex with Maslinic Acid | | Descriptor: | Glycogen phosphorylase, muscle form, maslinic acid | | Authors: | Zographos, S.E, Leonidas, D.D, Alexacou, K.-M, Hayes, J, Oikonomakos, N.G. | | Deposit date: | 2007-07-17 | | Release date: | 2008-06-03 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.698 Å) | | Cite: | Naturally occurring pentacyclic triterpenes as inhibitors of glycogen phosphorylase: synthesis, structure-activity relationships, and X-ray crystallographic studies
J.Med.Chem., 51, 2008
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2QN1
 | | Glycogen Phosphorylase b in complex with asiatic acid | | Descriptor: | Glycogen phosphorylase, muscle form, asiatic acid | | Authors: | Zographos, S.E, Leonidas, D.D, Alexacou, K.-M, Hayes, J, Oikonomakos, N.G. | | Deposit date: | 2007-07-17 | | Release date: | 2008-06-03 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.401 Å) | | Cite: | Naturally occurring pentacyclic triterpenes as inhibitors of glycogen phosphorylase: synthesis, structure-activity relationships, and X-ray crystallographic studies
J.Med.Chem., 51, 2008
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3D34
 | | Structure of the F-spondin domain of mindin | | Descriptor: | CALCIUM ION, NICKEL (II) ION, Spondin-2 | | Authors: | Li, Y, Mariuzza, R.A. | | Deposit date: | 2008-05-09 | | Release date: | 2009-02-17 | | Last modified: | 2017-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of the F-spondin domain of mindin, an integrin ligand and pattern recognition molecule.
Embo J., 28, 2009
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2QMG
 | | Structure of BACE Bound to SCH745966 | | Descriptor: | Beta-secretase 1, D(-)-TARTARIC ACID, N-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-3-{[(2R)-2-(METHOXYMETHYL)PYRROLIDIN-1-YL]CARBONYL}-5-METHYLBENZAMIDE | | Authors: | Strickland, C.O, Iserloh, U. | | Deposit date: | 2007-07-16 | | Release date: | 2008-03-18 | | Last modified: | 2017-10-25 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Discovery of an orally efficaceous 4-phenoxypyrrolidine-based BACE-1 inhibitor.
Bioorg.Med.Chem.Lett., 18, 2008
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4GEH
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4XHK
 | | PIM1 kinase in complex with Compound 1s | | Descriptor: | 2-(2,6-difluorophenyl)-N-{4-[(3S)-pyrrolidin-3-yloxy]pyridin-3-yl}-1,3-thiazole-4-carboxamide, Serine/threonine-protein kinase pim-1 | | Authors: | Marcotte, D.J, Silvian, L.F. | | Deposit date: | 2015-01-05 | | Release date: | 2015-02-11 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-based design of low-nanomolar PIM kinase inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
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5LC0
 | | Crystal structure of Zika virus NS2B-NS3 protease in complex with a boronate inhibitor | | Descriptor: | N-((S)-3-(4-(aminomethyl)phenyl)-1-(((R)-4-guanidino-1-(5-hydroxy-1,3,2-dioxaborinan-2-yl)butyl)amino)-1-oxopropan-2-yl)benzamide, NS2B-NS3 protease,NS2B-NS3 protease | | Authors: | Lei, J, Hansen, G, Zhang, L.L, Hilgenfeld, R. | | Deposit date: | 2016-06-18 | | Release date: | 2016-07-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of Zika virus NS2B-NS3 protease in complex with a boronate inhibitor.
Science, 353, 2016
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8Q61
 | | Co-crystal structure of human AKT2 with compound 3 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-[4-(1-azanyl-3-methyl-3-oxidanyl-cyclobutyl)phenyl]-7-phenyl-1-propyl-pyrido[2,3-b][1,4]oxazin-2-one, GLYCEROL, ... | | Authors: | Harrison, T, Barker, O. | | Deposit date: | 2023-08-10 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Identification and development of a subtype-selective allosteric AKT inhibitor suitable for clinical development.
Sci Rep, 12, 2022
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4H3G
 | | Structure of BACE Bound to 2-((7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-2-imino-3-methyl-4-oxohexahydro-1H-pyrrolo[3,4-d]pyrimidin-6(2H)-yl)nicotinonitrile | | Descriptor: | 2-{(2E,4aR,7aR)-7a-[4-(3-cyanophenyl)thiophen-2-yl]-2-imino-3-methyl-4-oxooctahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl}pyridine-3-carbonitrile, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Strickland, C, Mandal, M. | | Deposit date: | 2012-09-13 | | Release date: | 2012-11-07 | | Last modified: | 2012-11-21 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation.
J.Med.Chem., 55, 2012
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4HA5
 | | Structure of BACE Bound to (S)-3-(5-(2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl)thiophen-3-yl)benzonitrile | | Descriptor: | 3-{5-[(2E,4S)-2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl]thiophen-3-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Strickland, C, Mandal, M. | | Deposit date: | 2012-09-25 | | Release date: | 2012-10-17 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation.
J.Med.Chem., 55, 2012
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4H1E
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6ILG
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6ILF
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6ILE
 | | CRYSTAL STRUCTURE OF A MUTANT PTAL-N*01:01 FOR 2.9 ANGSTROM, 52M 53D 54L DELETED | | Descriptor: | Beta-2-microglobulin, HEV-1, MHC class I antigen | | Authors: | Qu, Z.H, Zhang, N.Z, Xia, C. | | Deposit date: | 2018-10-17 | | Release date: | 2019-07-24 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure and Peptidome of the Bat MHC Class I Molecule Reveal a Novel Mechanism Leading to High-Affinity Peptide Binding.
J Immunol., 202, 2019
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6ILC
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4X7Q
 | | PIM2 kinase in complex with Compound 1s | | Descriptor: | 2-(2,6-difluorophenyl)-N-{4-[(3S)-pyrrolidin-3-yloxy]pyridin-3-yl}-1,3-thiazole-4-carboxamide, PHOSPHATE ION, Serine/threonine-protein kinase pim-2 | | Authors: | Marcotte, D.J, Silvian, L.F. | | Deposit date: | 2014-12-09 | | Release date: | 2015-02-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Structure-based design of low-nanomolar PIM kinase inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
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7VJN
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7VJM
 | | Aca1 in complex with 19bp palindromic DNA substrate | | Descriptor: | DNA (5'-D(*AP*TP*TP*AP*GP*GP*CP*AP*CP*AP*TP*TP*GP*TP*GP*CP*CP*TP*AP*T)-3'), DNA (5'-D(*TP*AP*TP*AP*GP*GP*CP*AP*CP*AP*AP*TP*GP*TP*GP*CP*CP*TP*AP*A)-3'), anti-CRISPR-associated protein Aca1 | | Authors: | Liu, Y.H, Zhang, L.S, Wu, B.X, Huang, H.D. | | Deposit date: | 2021-09-28 | | Release date: | 2021-10-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural basis for anti-CRISPR repression mediated by bacterial operon proteins Aca1 and Aca2.
J.Biol.Chem., 297, 2021
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7VJQ
 | | Pectobacterium phage ZF40 apo-aca2 complexed with 26bp DNA substrate | | Descriptor: | CHLORIDE ION, DNA (27-MER), GLYCEROL, ... | | Authors: | Liu, Y.H, Zhang, L.S, Wu, B.X, Huang, H.D. | | Deposit date: | 2021-09-28 | | Release date: | 2021-10-20 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Structural basis for anti-CRISPR repression mediated by bacterial operon proteins Aca1 and Aca2.
J.Biol.Chem., 297, 2021
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7VJO
 | | Pectobacterium phage ZF40 apo-Aca2 | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, anti-CRISPR-associated protein Aca2 | | Authors: | Liu, Y.H, Zhang, L.S, Wu, B.X, Huang, H.D. | | Deposit date: | 2021-09-28 | | Release date: | 2021-10-20 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Structural basis for anti-CRISPR repression mediated by bacterial operon proteins Aca1 and Aca2.
J.Biol.Chem., 297, 2021
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4H3J
 | | Structure of BACE Bound to 2-fluoro-5-(5-(2-imino-3-methyl-4-oxo-6-phenyloctahydro-1H-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl)benzonitrile | | Descriptor: | 2-fluoro-5-{5-[(2E,4aR,7aR)-2-imino-3-methyl-4-oxo-6-phenyloctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-2-yl}benzonitrile, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Strickland, C, Mandal, M. | | Deposit date: | 2012-09-13 | | Release date: | 2012-10-17 | | Last modified: | 2012-11-21 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation.
J.Med.Chem., 55, 2012
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7VJP
 | | Selenomethionine-derived Pectobacterium phage ZF40 apo-Aca2 | | Descriptor: | SULFATE ION, anti-CRISPR-associated protein Aca2 | | Authors: | Liu, Y.H, Zhang, L.S, Wu, B.X, Huang, H.D. | | Deposit date: | 2021-09-28 | | Release date: | 2021-10-20 | | Last modified: | 2022-02-02 | | Method: | X-RAY DIFFRACTION (1.594 Å) | | Cite: | Structural basis for anti-CRISPR repression mediated by bacterial operon proteins Aca1 and Aca2.
J.Biol.Chem., 297, 2021
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