3BUQ
 
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4XKX
 | | Crystal structure of BACE1 in complex with 2-aminooxazoline 3-azaxanthene inhibitor 28 | | Descriptor: | (5S)-7-(2-fluoropyridin-3-yl)-3-(2-fluoropyridin-4-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine, Beta-secretase 1, GLYCEROL, ... | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2015-01-12 | | Release date: | 2015-02-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Development of 2-aminooxazoline 3-azaxanthenes as orally efficacious beta-secretase inhibitors for the potential treatment of Alzheimer's disease.
Bioorg.Med.Chem.Lett., 25, 2015
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6XSW
 | | Structure of the Notch3 NRR in complex with an antibody Fab Fragment | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Anti-N3 Fab Heavy Chain, ... | | Authors: | Bard, J. | | Deposit date: | 2020-07-16 | | Release date: | 2021-07-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.98 Å) | | Cite: | NOTCH3-targeted antibody drug conjugates regress tumors by inducing apoptosis in receptor cells and through transendocytosis into ligand cells.
Cell Rep Med, 2, 2021
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6JKI
 | | Crystal structure and catalytic mechanism of the essential m1G37 tRNA methyltransferase TrmD from Pseudomonas aeruginosa | | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Jaroensuk, J, Liew, C.W, Atichartpongkul, S, Chionh, Y.H, Wong, Y.H, Zhong, W.H, McBee, M.E, Thongdee, N, Prestwich, E.G, DeMott, M.S, Mongkolsuk, S, Dedon, P.C, Lescar, J, Fuangthong, M. | | Deposit date: | 2019-03-01 | | Release date: | 2019-07-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Crystal structure and catalytic mechanism of the essential m1G37 tRNA methyltransferase TrmD fromPseudomonas aeruginosa.
Rna, 25, 2019
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7C2E
 | | GLP-1R-Gs complex structure with a small molecule full agonist | | Descriptor: | 2-[[4-[6-[(4-cyano-2-fluoranyl-phenyl)methoxy]pyridin-2-yl]-3,6-dihydro-2~{H}-pyridin-1-yl]methyl]-3-[[(2~{S})-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid, Glucagon-like peptide 1 receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Ma, H, Yuan, D.P, Huang, W, Wenge, Z, Xu, E. | | Deposit date: | 2020-05-07 | | Release date: | 2020-08-26 | | Last modified: | 2020-12-16 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | Structural insights into the activation of GLP-1R by a small molecule agonist.
Cell Res., 30, 2020
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7REP
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7REO
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4NWW
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4NWV
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7MWN
 | | An engineered PYL2-based WIN 55,212-2 synthetic cannabinoid sensor with a stabilized HAB1 variant | | Descriptor: | ACETATE ION, Abscisic acid receptor PYL2, CHLORIDE ION, ... | | Authors: | Peterson, F.C, Beltran, J, Bedewitz, M, Steiner, P.J, Cutler, S.R, Whitehead, T.A. | | Deposit date: | 2021-05-17 | | Release date: | 2022-06-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.902 Å) | | Cite: | Rapid biosensor development using plant hormone receptors as reprogrammable scaffolds.
Nat.Biotechnol., 40, 2022
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1XRJ
 | | Rapid structure determination of human uridine-cytidine kinase 2 using a conventional laboratory X-ray source and a single samarium derivative | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CYTIDINE-5'-MONOPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Appleby, T.C, Larson, G, Wu, J.Z, Cheney, I.W, Hong, Z, Yao, N. | | Deposit date: | 2004-10-14 | | Release date: | 2005-03-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of human uridine-cytidine kinase 2 determined by SIRAS using a rotating-anode X-ray generator and a single samarium derivative.
Acta Crystallogr.,Sect.D, 61, 2005
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6LQD
 | | Structure of Enterovirus 71 in complex with NLD-22 | | Descriptor: | 1-(2-azanylpyridin-4-yl)-3-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]pentyl]imidazolidin-2-one, Capsid protein VP1, Capsid protein VP2, ... | | Authors: | Zhang, M, Sun, Y, Wang, X, Guo, Y, Rao, Z. | | Deposit date: | 2020-01-13 | | Release date: | 2020-03-11 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.264 Å) | | Cite: | Design, Synthesis, and Evaluation of Novel Enterovirus 71 Inhibitors as Therapeutic Drug Leads for the Treatment of Human Hand, Foot, and Mouth Disease.
J.Med.Chem., 63, 2020
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5WYR
 | | Crystal structure and catalytic mechanism of the essential m1G37 tRNA methyltransferase TrmD from Pseudomonas aeruginosa | | Descriptor: | SINEFUNGIN, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Jaroensuk, J, Liew, C.W, Atichartpongkul, S, Chionh, Y.H, Wong, Y.H, Zhong, W.H, McBee, M.E, Thongdee, N, Prestwich, E.G, DeMott, M.S, Mongkolsuk, S, Dedon, P.C, Lescar, J, Fuangthong, M. | | Deposit date: | 2017-01-15 | | Release date: | 2017-12-20 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Crystal structure and catalytic mechanism of the essential m1G37 tRNA methyltransferase TrmD fromPseudomonas aeruginosa.
Rna, 2019
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8H6P
 | | Complex structure of CDK2/Cyclin E1 and a potent, selective macrocyclic inhibitor | | Descriptor: | (7S,10R)-11-oxa-2,4,5,13,17,23-hexaazatetracyclo[17.3.1.1~3,6~.1~7,10~]pentacosa-1(23),3(25),5,19,21-pentaene-12,18-dione, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1 | | Authors: | Ren, X. | | Deposit date: | 2022-10-18 | | Release date: | 2023-02-22 | | Last modified: | 2023-03-29 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Accelerated Discovery of Macrocyclic CDK2 Inhibitor QR-6401 by Generative Models and Structure-Based Drug Design.
Acs Med.Chem.Lett., 14, 2023
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8H6T
 | | Complex structure of CDK2/Cyclin E1 and a potent, selective small molecule inhibitor | | Descriptor: | (1R,3S)-3-{3-[(pyridin-2-yl)amino]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1 | | Authors: | Ren, X. | | Deposit date: | 2022-10-18 | | Release date: | 2023-02-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Accelerated Discovery of Macrocyclic CDK2 Inhibitor QR-6401 by Generative Models and Structure-Based Drug Design.
Acs Med.Chem.Lett., 14, 2023
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3PP7
 | | Crystal structure of Leishmania mexicana pyruvate kinase in complex with the drug suramin, an inhibitor of glycolysis. | | Descriptor: | 8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFON IC ACID, GLYCEROL, POTASSIUM ION, ... | | Authors: | Morgan, H.P, Auld, D.S, McNae, I.W, Nowicki, M.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | | Deposit date: | 2010-11-24 | | Release date: | 2010-12-15 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | The trypanocidal drug suramin and other trypan blue mimetics are inhibitors of pyruvate kinases and bind to the adenosine site.
J.Biol.Chem., 286, 2011
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3QV9
 | | Crystal structure of Trypanosoma cruzi pyruvate kinase(TcPYK)in complex with ponceau S. | | Descriptor: | 3-hydroxy-4-[(E)-{2-sulfo-4-[(E)-(4-sulfophenyl)diazenyl]phenyl}diazenyl]naphthalene-2,7-disulfonic acid, PHOSPHATE ION, POTASSIUM ION, ... | | Authors: | Morgan, H.P, Auld, D.S, McNae, I.W, Nowicki, M.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | | Deposit date: | 2011-02-25 | | Release date: | 2011-07-06 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The trypanocidal drug suramin and other trypan blue mimetics are inhibitors of pyruvate kinases and bind to the adenosine site.
J.Biol.Chem., 286, 2011
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3QV7
 | | Crystal structure of Leishmania mexicana pyruvate kinase(LmPYK)in complex with ponceau S and acid blue 25. | | Descriptor: | 3-hydroxy-4-[(E)-{2-sulfo-4-[(E)-(4-sulfophenyl)diazenyl]phenyl}diazenyl]naphthalene-2,7-disulfonic acid, 9,10-dioxo-4-(phenylamino)-9,10-dihydroanthracene-2-sulfonic acid, POTASSIUM ION, ... | | Authors: | Morgan, H.P, Auld, D.S, McNae, I.W, Nowicki, M.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | | Deposit date: | 2011-02-25 | | Release date: | 2011-06-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The trypanocidal drug suramin and other trypan blue mimetics are inhibitors of pyruvate kinases and bind to the adenosine site.
J.Biol.Chem., 286, 2011
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3QV6
 | | Crystal structure of Leishmania mexicana pyruvate kinase(LmPYK)in complex with acid blue 80. | | Descriptor: | 3-({4-[(2,4-dimethyl-5-sulfophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)-2,4,6-trimethylbenzenesulfonic acid, PHOSPHATE ION, POTASSIUM ION, ... | | Authors: | Morgan, H.P, Auld, D.S, McNae, I.W, Nowicki, M.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | | Deposit date: | 2011-02-25 | | Release date: | 2011-06-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | The trypanocidal drug suramin and other trypan blue mimetics are inhibitors of pyruvate kinases and bind to the adenosine site.
J.Biol.Chem., 286, 2011
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3QV8
 | | Crystal structure of Leishmania mexicana pyruvate kinase(LmPYK)in complex with benzothiazole-2,5-disulfonic acid. | | Descriptor: | 1,3-benzothiazole-2,5-disulfonic acid, PHOSPHATE ION, Pyruvate kinase | | Authors: | Morgan, H.P, Auld, D.S, McNae, I.W, Nowicki, M.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | | Deposit date: | 2011-02-25 | | Release date: | 2011-06-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | The trypanocidal drug suramin and other trypan blue mimetics are inhibitors of pyruvate kinases and bind to the adenosine site.
J.Biol.Chem., 286, 2011
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3DX3
 | | Golgi alpha-Mannosidase II in complex with Mannostatin analog (1R,2R,3S,4R,5R)-5-aminocyclopentane-1,2,3,4-tetraol | | Descriptor: | (1R,2R,3S,4R,5R)-5-aminocyclopentane-1,2,3,4-tetrol, (4R)-2-METHYLPENTANE-2,4-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kuntz, D.A, Rose, D.R. | | Deposit date: | 2008-07-23 | | Release date: | 2009-07-07 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | The molecular basis of inhibition of Golgi alpha-mannosidase II by mannostatin A.
Chembiochem, 10, 2009
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3DX0
 | | Golgi alpha-Mannosidase II in complex with Mannostatin A at pH 5.75 | | Descriptor: | (1R,2R,3R,4S,5R)-4-AMINO-5-(METHYLTHIO)CYCLOPENTANE-1,2,3-TRIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kuntz, D.A, Rose, D.R. | | Deposit date: | 2008-07-23 | | Release date: | 2009-07-07 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The molecular basis of inhibition of Golgi alpha-mannosidase II by mannostatin A.
Chembiochem, 10, 2009
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3DX1
 | | Golgi alpha-Mannosidase II in complex with Mannostatin analog (1S,2S,3R,4R)-4-aminocyclopentane-1,2,3-triol | | Descriptor: | (1S,2S,3R,4R)-4-aminocyclopentane-1,2,3-triol, (4R)-2-METHYLPENTANE-2,4-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kuntz, D.A, Rose, D.R. | | Deposit date: | 2008-07-23 | | Release date: | 2009-07-07 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | The molecular basis of inhibition of Golgi alpha-mannosidase II by mannostatin A.
Chembiochem, 10, 2009
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3DX4
 | | Golgi alpha-Mannosidase II in complex with Mannostatin analog (1R,2R,3R,4S,5R)-4-amino-5-methoxycyclopentane-1,2,3-triol | | Descriptor: | (1R,2R,3R,4S,5R)-4-amino-5-methoxycyclopentane-1,2,3-triol, (4R)-2-METHYLPENTANE-2,4-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kuntz, D.A, Rose, D.R. | | Deposit date: | 2008-07-23 | | Release date: | 2009-07-07 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | The molecular basis of inhibition of Golgi alpha-mannosidase II by mannostatin A.
Chembiochem, 10, 2009
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4DUS
 | | Structure of Bace-1 (Beta-Secretase) in complex with N-((2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-((6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl)amino)butan-2-yl)acetamide | | Descriptor: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | Authors: | Sickmier, E.A. | | Deposit date: | 2012-02-22 | | Release date: | 2012-10-10 | | Last modified: | 2014-07-02 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A Potent and Orally Efficacious, Hydroxyethylamine-Based Inhibitor of beta-Secretase.
ACS Med Chem Lett, 3, 2012
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