2UYM
 
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2WB5
 | | GlcNAcstatins are nanomolar inhibitors of human O-GlcNAcase inducing cellular hyper-O-GlcNAcylation | | Descriptor: | (5R,6R,7R,8S)-6,7-dihydroxy-5-(hydroxymethyl)-2-(2-phenylethyl)-8-(propanoylamino)-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium, CHLORIDE ION, O-GLCNACASE NAGJ, ... | | Authors: | Dorfmueller, H.C, Borodkin, V.S, Schimpl, M, van Aalten, D.M.F. | | Deposit date: | 2009-02-20 | | Release date: | 2009-03-31 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Glcnacstatins are Nanomolar Inhibitors of Human O-Glcnacase Inducing Cellular Hyper-O-Glcnacylation
Biochem.J., 420, 2009
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2VVN
 | | BtGH84 in complex with NH-Butylthiazoline | | Descriptor: | (3AR,5R,6S,7R,7AR)-2-(ETHYLAMINO)-5-(HYDROXYMETHYL)-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL, AMMONIUM ION, GLYCEROL, ... | | Authors: | He, Y, Davies, G.J. | | Deposit date: | 2008-06-10 | | Release date: | 2008-07-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A Potent Mechanism-Inspired O-Glcnacase Inhibitor that Blocks Phosphorylation of Tau in Vivo.
Nat.Chem.Biol., 4, 2008
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7KJJ
 | | Reconstructed ancestor of HIUases and Transthyretins | | Descriptor: | 1,2-ETHANEDIOL, 3,5,3',5'-TETRAIODO-L-THYRONINE, TTR ancestor | | Authors: | Nagem, R.A.P, Bleicher, L, Costa, M.A.F. | | Deposit date: | 2020-10-26 | | Release date: | 2021-05-19 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Reenacting the Birth of a Function: Functional Divergence of HIUases and Transthyretins as Inferred by Evolutionary and Biophysical Studies.
J.Mol.Evol., 89, 2021
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2VOT
 | | Structural and biochemical evidence for a boat-like transition state in beta-mannosidases | | Descriptor: | (5R,6R,7S,8R)-6,7,8-trihydroxy-5-(hydroxymethyl)-2-[(phenylamino)methyl]-5,6,7,8-tetrahydro-1H-imidazo[1,2-a]pyridin-4-ium, 1,2-ETHANEDIOL, BETA-MANNOSIDASE, ... | | Authors: | Tailford, L.N, Offen, W.A, Smith, N, Dumon, C, Moreland, C, Gratien, J, Heck, M.-P, Stick, R.V, Bleriot, Y, Vasella, A, Gilbert, H.J, Davies, G.J. | | Deposit date: | 2008-02-20 | | Release date: | 2008-04-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural and Biochemical Evidence for a Boat-Like Transition State in Beta-Mannosidases.
Nat.Chem.Biol., 4, 2008
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2WKW
 | | Alcaligenes esterase complexed with product analogue | | Descriptor: | CARBOXYLESTERASE, GLYCEROL, SULFATE ION, ... | | Authors: | Bourne, P.C, Isupov, M.N, Littlechild, J.A. | | Deposit date: | 2009-06-18 | | Release date: | 2009-06-30 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | The Atomic-Resolution Structure of a Novel Bacterial Esterase.
Structure, 8, 2000
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2WMQ
 | | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | | Descriptor: | N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEPIN-2-YL)ACETAMIDE, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Matthews, T.P, Klair, S, Burns, S, Boxall, K, Cherry, M, Fisher, M, Westwood, I.M, Walton, M.I, McHardy, T, Cheung, K.-M.J, Van Montfort, R, Williams, D, Aherne, G.W, Garrett, M.D, Reader, J, Collins, I. | | Deposit date: | 2009-07-03 | | Release date: | 2009-07-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
J.Med.Chem., 52, 2009
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2W92
 | | Structure of a Streptococcus pneumoniae family 85 glycoside hydrolase, Endo-D, in complex with NAG-thiazoline. | | Descriptor: | 3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL, ENDO-BETA-N-ACETYLGLUCOSAMINIDASE D, PENTAETHYLENE GLYCOL | | Authors: | Abbott, D.W, Macauley, M.S, Vocadlo, D.J, Boraston, A.B. | | Deposit date: | 2009-01-21 | | Release date: | 2009-01-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Streptococcus Pneumoniae Endohexosaminidase D, Structural and Mechanistic Insight Into Substrate-Assisted Catalysis in Family 85 Glycoside Hydrolases.
J.Biol.Chem., 284, 2009
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2WZI
 | | BtGH84 D243N in complex with 5F-oxazoline | | Descriptor: | (3AS,5S,6S,7R,7AR)-5-FLUORO-5-(HYDROXYMETHYL)-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]OXAZOLE-6,7-DIOL, CALCIUM ION, GLYCEROL, ... | | Authors: | He, Y, Davies, G.J. | | Deposit date: | 2009-11-30 | | Release date: | 2010-01-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Visualizing the Reaction Coordinate of an O-Glcnac Hydrolase
J.Am.Chem.Soc., 132, 2010
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2WMR
 | | Crystal structure of checkpoint kinase 1 (Chk1) in complex with inhibitors | | Descriptor: | 5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Matthews, T.P, Klair, S, Burns, S, Boxall, K, Cherry, M, Fisher, M, Westwood, I.M, Walton, M.I, McHardy, T, Cheung, K.-M.J, Van Montfort, R, Williams, D, Aherne, G.W, Garrett, M.D, Reader, J, Collins, I. | | Deposit date: | 2009-07-03 | | Release date: | 2009-07-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Identification of Inhibitors of Checkpoint Kinase 1 Through Template Screening.
J.Med.Chem., 52, 2009
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2WNJ
 | | CRYSTAL STRUCTURE OF APLYSIA ACHBP IN COMPLEX WITH DMXBA | | Descriptor: | (3E)-3-[(2,4-DIMETHOXYPHENYL)METHYLIDENE]-3,4,5,6-TETRAHYDRO-2,3'-BIPYRIDINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, SOLUBLE ACETYLCHOLINE RECEPTOR, ... | | Authors: | Sulzenbacher, G, Hibbs, R, Shi, J, Talley, T, Conrod, S, Kem, W, Taylor, P, Marchot, P, Bourne, Y. | | Deposit date: | 2009-07-09 | | Release date: | 2009-09-01 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Determinants for Interaction of Partial Agonists with Acetylcholine Binding Protein and Neuronal Alpha7 Nicotinic Acetylcholine Receptor.
Embo J., 28, 2009
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2XUF
 | | CRYSTAL STRUCTURE OF MACHE-Y337A-TZ2PA6 ANTI COMPLEX (1 MTH) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-4-YL]HEXYL]-PHENANTHRIDINIUM, ACETYLCHOLINESTERASE, ... | | Authors: | Bourne, Y, Radic, Z, Taylor, P, Marchot, P. | | Deposit date: | 2010-10-19 | | Release date: | 2010-12-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Conformational Remodeling of Femtomolar Inhibitor-Acetylcholinesterase Complexes in the Crystalline State
J.Am.Chem.Soc., 132, 2010
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2H59
 | | Sir2 H116A-deacetylated p53 peptide-3'-o-acetyl ADP ribose | | Descriptor: | (2S,3S,4R,5S)-2-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]OXY}METHYL)-4,5-DIHYDROXYTETRAHYDROFURAN-3-YL ACETATE, ADENOSINE-5-DIPHOSPHORIBOSE, Cellular tumor antigen p53, ... | | Authors: | Hoff, K.G, Avalos, J.L, Sens, K, Wolberger, C. | | Deposit date: | 2006-05-25 | | Release date: | 2006-09-05 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Insights into the Sirtuin Mechanism from Ternary Complexes Containing NAD(+) and Acetylated Peptide.
Structure, 14, 2006
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2H9I
 | | Mycobacterium tuberculosis InhA bound with ETH-NAD adduct | | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], {(2R,3S,4R,5R)-5-[(4S)-3-(AMINOCARBONYL)-4-(2-ETHYLISONICOTINOYL)PYRIDIN-1(4H)-YL]-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL}METHYL [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE | | Authors: | Wang, F, Sacchettini, J.C. | | Deposit date: | 2006-06-09 | | Release date: | 2007-01-30 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Mechanism of thioamide drug action against tuberculosis and leprosy.
J.Exp.Med., 204, 2007
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2XUJ
 | | CRYSTAL STRUCTURE OF MACHE-Y337A-TZ2PA6 SYN COMPLEX (1 MTH) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-5-YL]HEXYL]-PHENANTHRIDINIUM, ACETYLCHOLINESTERASE, ... | | Authors: | Bourne, Y, Radic, Z, Taylor, P, Marchot, P. | | Deposit date: | 2010-10-19 | | Release date: | 2010-12-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Conformational Remodeling of Femtomolar Inhibitor-Acetylcholinesterase Complexes in the Crystalline State
J.Am.Chem.Soc., 132, 2010
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2XUK
 | | CRYSTAL STRUCTURE OF MACHE-Y337A-TZ2PA6 SYN COMPLEX (10 MTH) | | Descriptor: | 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-5-YL]HEXYL]-PHENANTHRIDINIUM, ACETYLCHOLINESTERASE | | Authors: | Bourne, Y, Radic, Z, Taylor, P, Marchot, P. | | Deposit date: | 2010-10-19 | | Release date: | 2010-12-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Conformational Remodeling of Femtomolar Inhibitor-Acetylcholinesterase Complexes in the Crystalline State
J.Am.Chem.Soc., 132, 2010
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2R0P
 | | K252c-soaked RebC | | Descriptor: | 6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Ryan, K.S, Drennan, C.L. | | Deposit date: | 2007-08-20 | | Release date: | 2007-09-25 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystallographic trapping in the rebeccamycin biosynthetic enzyme RebC
Proc.Natl.Acad.Sci.Usa, 104, 2007
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2QTG
 | | Crystal Structure of Arabidopsis thaliana 5'-Methylthioadenosine nucleosidase in complex with 5'-methylthiotubercidin | | Descriptor: | 1,2-ETHANEDIOL, 2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYLSULFANYLMETHYL-TETRAHYDRO-FURAN-3,4-DIOL, 5'-methylthioadenosine nucleosidase | | Authors: | Siu, K.K.W, Howell, P.L. | | Deposit date: | 2007-08-02 | | Release date: | 2008-04-01 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Molecular determinants of substrate specificity in plant 5'-methylthioadenosine nucleosidases.
J.Mol.Biol., 378, 2008
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2XUG
 | | Crystal structure of mAChE-Y337A-TZ2PA6 anti complex (1 wk) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-4-YL]HEXYL]-PHENANTHRIDINIUM, ACETYLCHOLINESTERASE, ... | | Authors: | Bourne, Y, Radic, Z, Taylor, P, Marchot, P. | | Deposit date: | 2010-10-19 | | Release date: | 2010-12-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Conformational Remodeling of Femtomolar Inhibitor-Acetylcholinesterase Complexes in the Crystalline State
J.Am.Chem.Soc., 132, 2010
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2XUI
 | | CRYSTAL STRUCTURE OF MACHE-Y337A-TZ2PA6 SYN COMPLEX (1 WK) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-5-YL]HEXYL]-PHENANTHRIDINIUM, ACETYLCHOLINESTERASE, ... | | Authors: | Bourne, Y, Radic, Z, Taylor, P, Marchot, P. | | Deposit date: | 2010-10-19 | | Release date: | 2010-12-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Conformational Remodeling of Femtomolar Inhibitor-Acetylcholinesterase Complexes in the Crystalline State
J.Am.Chem.Soc., 132, 2010
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2XUP
 | | CRYSTAL STRUCTURE OF the MACHE-Y337A mutant in complex with soaked TZ2PA6 SYN inhibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-5-YL]HEXYL]-PHENANTHRIDINIUM, ACETYLCHOLINESTERASE, ... | | Authors: | Bourne, Y, Radic, Z, Taylor, P, Marchot, P. | | Deposit date: | 2010-10-19 | | Release date: | 2010-12-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Conformational Remodeling of Femtomolar Inhibitor-Acetylcholinesterase Complexes in the Crystalline State
J.Am.Chem.Soc., 132, 2010
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2XUH
 | | CRYSTAL STRUCTURE OF MACHE-Y337A-TZ2PA6 ANTI COMPLEX (10 MTH) | | Descriptor: | 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-4-YL]HEXYL]-PHENANTHRIDINIUM, ACETYLCHOLINESTERASE | | Authors: | Bourne, Y, Radic, Z, Taylor, P, Marchot, P. | | Deposit date: | 2010-10-19 | | Release date: | 2010-12-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Conformational Remodeling of Femtomolar Inhibitor-Acetylcholinesterase Complexes in the Crystalline State
J.Am.Chem.Soc., 132, 2010
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2XUO
 | | CRYSTAL STRUCTURE OF MACHE-Y337A mutant in complex with soaked TZ2PA6 ANTI inhibitor | | Descriptor: | 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-4-YL]HEXYL]-PHENANTHRIDINIUM, ACETYLCHOLINESTERASE, HEXAETHYLENE GLYCOL | | Authors: | Bourne, Y, Radic, Z, Taylor, P, Marchot, P. | | Deposit date: | 2010-10-19 | | Release date: | 2010-12-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Conformational Remodeling of Femtomolar Inhibitor-Acetylcholinesterase Complexes in the Crystalline State
J.Am.Chem.Soc., 132, 2010
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2XUQ
 | | CRYSTAL STRUCTURE OF the MACHE-Y337A mutant in complex with soaked TZ2PA6 ANTI-SYN inhibitors | | Descriptor: | 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-4-YL]HEXYL]-PHENANTHRIDINIUM, ACETYLCHOLINESTERASE, HEXAETHYLENE GLYCOL | | Authors: | Bourne, Y, Radic, Z, Taylor, P, Marchot, P. | | Deposit date: | 2010-10-20 | | Release date: | 2010-12-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Conformational Remodeling of Femtomolar Inhibitor-Acetylcholinesterase Complexes in the Crystalline State
J.Am.Chem.Soc., 132, 2010
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1MVC
 | | Crystal structure of the human RXR alpha ligand binding domain bound to the synthetic agonist compound BMS 649 and a coactivator peptide | | Descriptor: | 4-[2-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL)-[1,3]DIOXOLAN-2-YL]-BENZOIC ACID, Nuclear receptor coactivator 2, RXR retinoid X receptor | | Authors: | Egea, P.F, Mitschler, A, Moras, D. | | Deposit date: | 2002-09-24 | | Release date: | 2002-10-16 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Molecular Recognition of Agonist Ligands by RXRs
MOL.ENDOCRINOL., 16, 2002
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