2BU5
 
 | | crystal structures of human pyruvate dehydrogenase kinase 2 containing physiological and synthetic ligands | | Descriptor: | 4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE, PYRUVATE DEHYDROGENASE KINASE ISOENZYME 2 | | Authors: | Knoechel, T.R, Tucker, A.D, Robinson, C.M, Phillips, C, Taylor, W, Bungay, P.J, Kasten, S.A, Roche, T.E, Brown, D.G. | | Deposit date: | 2005-06-08 | | Release date: | 2006-02-02 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Regulatory Roles of the N-Terminal Domain Based on Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands.
Biochemistry, 45, 2006
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4OEX
 | | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | | Descriptor: | 6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Chen, T.T, Ren, J, Xu, Y.C. | | Deposit date: | 2014-01-14 | | Release date: | 2015-04-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors.
J.Med.Chem., 57, 2014
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3UQP
 | | Crystal structure of Bace1 with its inhibitor | | Descriptor: | Beta-secretase 1, METHYL (2R)-1-[(6S,9S,12S,13S,17S,20S,23R)-9-(3-AMINO-3-OXOPROPYL)-12,23-DIBENZYL-13-HYDROXY-2,2,8,20,22-PENTAMETHYL-17-(2-METHYLPROPYL)-4,7,10,15,18,21,24-HEPTAOXO-6-(PROPAN-2-YL)-3-OXA-5,8,11,16,19,22-HEXAAZATETRACOSAN-24-YL]PYRROLIDINE-2-CARBOXYLATE, SULFATE ION | | Authors: | Chen, T.T, Chen, W.Y, Li, L, Xu, Y.C. | | Deposit date: | 2011-11-21 | | Release date: | 2012-11-21 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Cyanobacterial Peptides as a Prototype for the Design of Potent beta-Secretase Inhibitors and the Development of Selective Chemical Probes for Other Aspartic Proteases
J.Med.Chem., 55, 2012
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3UQR
 | | Crystal structure of BACE1 with its inhibitor | | Descriptor: | Beta-secretase 1, METHYL (2S)-1-[(2R,5S,8S,12S,13S)-2,13-DIBENZYL-12-HYDROXY-3,5-DIMETHYL-15-(3-[METHYL(METHYLSULFONYL)AMINO]-5-{[(1R)-1-PHENYLETHYL]CARBAMOYL}PHENYL)-8-(2-METHYLPROPYL)-4,7,10,15-TETRAOXO-3,6,9,14-TETRAAZAPENTADECAN-1-OYL]PYRROLIDINE-2-CARBOXYLATE | | Authors: | Chen, T.T, Chen, W.Y, Li, L, Xu, Y.C. | | Deposit date: | 2011-11-21 | | Release date: | 2012-11-21 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (3.056 Å) | | Cite: | Cyanobacterial Peptides as a Prototype for the Design of Potent beta-Secretase Inhibitors and the Development of Selective Chemical Probes for Other Aspartic Proteases
J.Med.Chem., 55, 2012
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3LXG
 | | Crystal structure of rat phosphodiesterase 10A in complex with ligand WEB-3 | | Descriptor: | 2-methoxy-6,7-dimethyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazine, MAGNESIUM ION, ZINC ION, ... | | Authors: | Mosbacher, T, Jestel, A, Steinbacher, S. | | Deposit date: | 2010-02-25 | | Release date: | 2010-05-19 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of imidazo[1,5-a]pyrido[3,2-e]pyrazines as a new class of phosphodiesterase 10A inhibitiors.
J.Med.Chem., 53, 2010
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3UQX
 | | Crystal structure of BACE1 with its inhibitor | | Descriptor: | Beta-secretase 1, CHLORIDE ION, N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy-4-{4-[(1S)-1-hydroxyethyl]-1H-1,2,3-triazol-1-yl}-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide, ... | | Authors: | Chen, T.T, Chen, W.Y, Xu, Y.C. | | Deposit date: | 2011-11-21 | | Release date: | 2012-11-21 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Flexibility of the Flap in the Active Site of BACE1 as Revealed by Crystal Structures and MD simulations
to be published
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3UQW
 | | Crystal structure of BACE1 with its inhibitor | | Descriptor: | Beta-secretase 1, SULFATE ION, ethyl 1-{(2S,3S)-3-[(3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoyl)amino]-2-hydroxy-4-phenylbutyl}-1H-pyrazole-4-carboxylate | | Authors: | Chen, T.T, Chen, W.Y, Xu, Y.C. | | Deposit date: | 2011-11-21 | | Release date: | 2012-11-21 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Flexibility of the Flap in the Active Site of BACE1 as Revealed by Crystal Structures and MD simulations
to be published
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8IBH
 | | Cep57 C-terminal domain | | Descriptor: | Centrosomal protein of 57 kDa | | Authors: | Chen, T, Yeh, H.-W, Cheng, H.-C. | | Deposit date: | 2023-02-10 | | Release date: | 2024-02-14 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Cep57 regulates human centrosomes through multivalent interactions.
Proc.Natl.Acad.Sci.USA, 121, 2024
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6VI4
 | | Nanobody-Enabled Monitoring of Kappa Opioid Receptor States | | Descriptor: | (3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide, CHOLESTEROL, Kappa opioid receptor, ... | | Authors: | Che, T, Roth, B.L. | | Deposit date: | 2020-01-11 | | Release date: | 2020-03-18 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Nanobody-enabled monitoring of kappa opioid receptor states.
Nat Commun, 11, 2020
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5G4X
 | | The crystal structure of the SHANK3 N-terminus | | Descriptor: | 1,2-ETHANEDIOL, SH3 AND MULTIPLE ANKYRIN REPEAT DOMAINS PROTEIN 3 | | Authors: | Zacharchenko, T, Barsukov, I. | | Deposit date: | 2016-05-17 | | Release date: | 2017-01-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.166 Å) | | Cite: | SHANK proteins limit integrin activation by directly interacting with Rap1 and R-Ras.
Nat. Cell Biol., 19, 2017
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6JFB
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6B73
 | | Crystal Structure of a nanobody-stabilized active state of the kappa-opioid receptor | | Descriptor: | CHOLESTEROL, N-[(5alpha,6beta)-17-(cyclopropylmethyl)-3-hydroxy-7,8-didehydro-4,5-epoxymorphinan-6-yl]-3-iodobenzamide, Nanobody, ... | | Authors: | Che, T, Majumdar, S, Zaidi, S.A, Kormos, C, McCorvy, J.D, Wang, S, Mosier, P.D, Uprety, R, Vardy, E, Krumm, B.E, Han, G.W, Lee, M.Y, Pardon, E, Steyaert, J, Huang, X.P, Strachan, R.T, Tribo, A.R, Pasternak, G.W, Carroll, I.F, Stevens, R.C, Cherezov, V, Katritch, V, Wacker, D, Roth, B.L. | | Deposit date: | 2017-10-03 | | Release date: | 2018-01-17 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structure of the Nanobody-Stabilized Active State of the Kappa Opioid Receptor.
Cell, 172, 2018
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2Z7K
 | | tRNA-Guanine transglycosylase (TGT) in complex with 2-Amino-lin-Benzoguanine | | Descriptor: | 2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Ritschel, T, Heine, A, Klebe, G. | | Deposit date: | 2007-08-24 | | Release date: | 2008-08-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Crystal structure analysis and in silico pKa calculations suggest strong pKa shifts of ligands as driving force for high-affinity binding to TGT
Chembiochem, 10, 2009
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4GHI
 | | Crystal structure of the high affinity heterodimer of HIF2 alpha and ARNT C-terminal PAS domains in complex with a benzoxadiazole antagonist | | Descriptor: | Aryl hydrocarbon receptor nuclear translocator, Endothelial PAS domain-containing protein 1, N-(3-chloro-5-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine | | Authors: | Scheuermann, T.H, Key, J, Tambar, U.K, Bruick, R.K, Gardner, K.H. | | Deposit date: | 2012-08-07 | | Release date: | 2013-02-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Allosteric inhibition of hypoxia inducible factor-2 with small molecules.
Nat.Chem.Biol., 9, 2013
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8OOI
 | | Full composite cryo-EM map of p97/VCP in ADP.Pi state | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Cheng, T.C, Sakata, E, Schuetz, A.K. | | Deposit date: | 2023-04-05 | | Release date: | 2024-01-31 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (2.61 Å) | | Cite: | Characterizing ATP processing by the AAA+ protein p97 at the atomic level.
Nat.Chem., 16, 2024
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8J9B
 | | LnaB-actin binary complex | | Descriptor: | Actin gamma 1, Type IV secretion protein Dot | | Authors: | Chen, T.T, Ouyang, S.Y. | | Deposit date: | 2023-05-03 | | Release date: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.42 Å) | | Cite: | Structure of Legionella effector LnaB-actin binary complex
To Be Published
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8K6I
 | | LnaB-Actin-PRUb ternary complex | | Descriptor: | Actin gamma 1, Legionella effector LnaB, PHOSPHATE ION, ... | | Authors: | Chen, T.T, Ouyang, S.Y. | | Deposit date: | 2023-07-25 | | Release date: | 2025-01-29 | | Method: | X-RAY DIFFRACTION (3.19 Å) | | Cite: | Complex structure of Legionella effector LnaB with host Actin and PR-Ub
To Be Published
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8K6F
 | | LnaB-Actin-PRUb ternary complex | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Actin gamma 1, Legionella effector LnaB, ... | | Authors: | Chen, T.T, Ouyang, S.Y. | | Deposit date: | 2023-07-25 | | Release date: | 2025-01-29 | | Method: | X-RAY DIFFRACTION (3.41 Å) | | Cite: | Complex structure of Legionella effector LnaB with host Actin and PR-Ub
To Be Published
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8K6V
 | | LnaB-Actin-PRUb ternary complex | | Descriptor: | Actin gamma 1, LnaB, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Chen, T.T, Ouyang, S.Y. | | Deposit date: | 2023-07-25 | | Release date: | 2025-01-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Complex structure of Legionella effector LnaB with host Actin and ADPR-Ub
To Be Published
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8K6R
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8K6E
 | | LnaB-Actin-PRUb ternary complex | | Descriptor: | Actin gamma 1, Legionella effector LnaB, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Chen, T.T, Ouyang, S.Y. | | Deposit date: | 2023-07-25 | | Release date: | 2025-02-05 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Complex structure of Legionella effector LnaB with host Actin and PR-Ub
To Be Published
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6CZ1
 | | Crystal structure of ATPase domain of Human GRP78 bound to Ver155008 | | Descriptor: | 4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile, Endoplasmic reticulum chaperone BiP, MAGNESIUM ION | | Authors: | Antoshchenko, T, Chen, Y, Hughes, S, Park, H. | | Deposit date: | 2018-04-07 | | Release date: | 2019-04-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Crystallographic selection of adenosine analogs that fit the mold of the active site of human GRP78 and beyond
To be Published
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8HCY
 | | Legionella glycosyltransferase | | Descriptor: | Dot/Icm secretion system substrate | | Authors: | Chen, T.T, Ouyang, S.Y. | | Deposit date: | 2022-11-03 | | Release date: | 2023-11-08 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Structural Basis for the Action Mechanism of Legionella Glycosyltransferase.
Small Struct, 2023
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6ZBU
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6XZZ
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