7NE5
 
 | | catalytically non active S532A mutant of oligopeptidase B from S. proteomaculans with modified hinge region | | Descriptor: | Oligopeptidase B, SPERMINE | | Authors: | Petrenko, D.E, Nikolaeva, A.Y, Lazarenko, V.A, Dorovatovskiy, P.V, Vlaskina, A.V, Mikhailova, A.G, Rakitina, T.V, Timofeev, V.I. | | Deposit date: | 2021-02-03 | | Release date: | 2021-03-31 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | First Crystal Structure of Bacterial Oligopeptidase B in an Intermediate State: The Roles of the Hinge Region Modification and Spermine.
Biology (Basel), 10, 2021
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2IXZ
 | | Solution structure of the apical stem-loop of the human hepatitis B virus encapsidation signal | | Descriptor: | 5'-R(*GP*CP*UP*GP*UP*GP*CP*CP)-3' | | Authors: | Flodell, S, Petersen, M, Girard, F, Zdunek, J, Kidd-Ljunggren, K, Schleucher, J, Wijmenga, S.S. | | Deposit date: | 2006-07-11 | | Release date: | 2006-09-06 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the apical stem-loop of the human hepatitis B virus encapsidation signal.
Nucleic Acids Res., 34, 2006
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6APQ
 | | Anti-Marburgvirus Nucleoprotein Single Domain Antibody B | | Descriptor: | Anti-Marburgvirus Nucleoprotein Single Domain Antibody B, CHLORIDE ION, SODIUM ION | | Authors: | Taylor, A.B, Garza, J.A. | | Deposit date: | 2017-08-17 | | Release date: | 2017-10-11 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Unveiling a Drift Resistant Cryptotope withinMarburgvirusNucleoprotein Recognized by Llama Single-Domain Antibodies.
Front Immunol, 8, 2017
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7AIU
 | | Crystal structure of Torpedo Californica acetylcholinesterase in complex with 8-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)octanamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 8-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)octanamide, Acetylcholinesterase, ... | | Authors: | Coquelle, N, Colletier, J.P. | | Deposit date: | 2020-09-28 | | Release date: | 2021-10-06 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.996 Å) | | Cite: | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice.
J.Med.Chem., 64, 2021
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7AIW
 | | Crystal structure of Torpedo Californica acetylcholinesterase in complex with (E)-10-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)-6-decenamide | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | Authors: | Coquelle, N, Colletier, J.P. | | Deposit date: | 2020-09-28 | | Release date: | 2021-10-06 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice.
J.Med.Chem., 64, 2021
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9C1W
 | | Structure of AKT2 with compound 3 | | Descriptor: | 1,2-ETHANEDIOL, 4-{2-[({4-[(2P)-2-(2-aminopyridin-3-yl)-5-phenyl-3H-imidazo[4,5-b]pyridin-3-yl]phenyl}methyl)amino]ethyl}-2-hydroxybenzaldehyde, RAC-beta serine/threonine-protein kinase | | Authors: | Craven, G.B, Ma, X, Taunton, J. | | Deposit date: | 2024-05-29 | | Release date: | 2024-09-04 | | Last modified: | 2025-01-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mutant-selective AKT inhibition through lysine targeting and neo-zinc chelation.
Nature, 637, 2025
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3FLI
 | | Discovery of XL335, a Highly Potent, Selective and Orally-Active Agonist of the Farnesoid X Receptor (FXR) | | Descriptor: | 1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate, Bile acid receptor | | Authors: | Foster, P.G, Stout, T.J. | | Deposit date: | 2008-12-18 | | Release date: | 2009-12-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of XL335 (WAY-362450), a highly potent, selective, and orally active agonist of the farnesoid X receptor (FXR).
J.Med.Chem., 52, 2009
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5UQM
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5UQN
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5IM7
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8T7R
 | | Crystal structure of human leukocyte antigen A*0101 in complex with the Fab of alloreactive antibody E07 | | Descriptor: | Beta-2-microglobulin, Fab heavy chain from antibody JTK191b E07, Light chain from antibody JTK191b E07, ... | | Authors: | Green, T.J, Killian Jr, J.T, Qiu, S, Macon, K.J, Yang, G, King, R.G, Lund, F.E. | | Deposit date: | 2023-06-21 | | Release date: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (3.84 Å) | | Cite: | B cell and antibody targeting of transplant alloantigen epitopes is supported by both self and allo-recognition
To Be Published
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6SQ8
 | | Structure of amide bond synthetase McbA from Marinactinospora thermotolerans | | Descriptor: | 1-ethanoyl-9~{H}-pyrido[3,4-b]indole-3-carboxylic acid, ADENOSINE MONOPHOSPHATE, Fatty acid CoA ligase | | Authors: | Rowlinson, B, Petchey, M, Grogan, G. | | Deposit date: | 2019-09-03 | | Release date: | 2020-04-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Biocatalytic Synthesis of Moclobemide Using the Amide Bond Synthetase McbA Coupled with an ATP Recycling System.
Acs Catalysis, 10, 2020
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6SY4
 | | TetR in complex with the TetR-binding RNA-aptamer K1 | | Descriptor: | TetR-binding aptamer K1 (43-MER), Tetracycline repressor protein class B from transposon Tn10 | | Authors: | Grau, F.C, Muller, Y.A, Suess, B, Groher, F, Jaeger, J. | | Deposit date: | 2019-09-27 | | Release date: | 2020-02-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.695 Å) | | Cite: | The complex formed between a synthetic RNA aptamer and the transcription repressor TetR is a structural and functional twin of the operator DNA-TetR regulator complex.
Nucleic Acids Res., 48, 2020
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1B36
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7UAP
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6YJK
 | | Structure of CYRI-B (FAM49B) from Rhincodon typus | | Descriptor: | CYRI-B (FAM49B) | | Authors: | Kaplan, E. | | Deposit date: | 2020-04-03 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Structure of CYRI-B (FAM49B), a key regulator of cellular actin assembly.
Acta Crystallogr D Struct Biol, 76, 2020
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2WTW
 | | Aurora-A Inhibitor Structure (2nd crystal form) | | Descriptor: | 4-{[9-CHLORO-7-(2,6-DIFLUOROPHENYL)-5H-PYRIMIDO[5,4-D][2]BENZAZEPIN-2-YL]AMINO}BENZOIC ACID, SERINE/THREONINE-PROTEIN KINASE 6 AURORA/IPL1-RELATED KINASE 1, BREAST TUMOR-AMPLIFIED KINASE, ... | | Authors: | Kosmopoulou, M, Bayliss, R. | | Deposit date: | 2009-09-24 | | Release date: | 2010-01-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.302 Å) | | Cite: | Crystal Structure of an Aurora-A Mutant that Mimics Aurora-B Bound to Mln8054: Insights Into Selectivity and Drug Design.
Biochem.J., 427, 2010
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3NAN
 | | SR Ca(2+)-ATPase in the HnE2 state complexed with a Thapsigargin derivative Boc-(phi)Tg | | Descriptor: | (3S,3aR,4S,6S,6aR,7S,8S,9R,9aS,9bS)-6-(acetyloxy)-4-{[4-(3-{6-[(tert-butoxycarbonyl)amino]hexyl}-4-hydroxyphenyl)butanoyl]oxy}-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxododecahydroazuleno[4,5-b]furan-7-yl octanoate, MAGNESIUM ION, PHOSPHATIDYLETHANOLAMINE, ... | | Authors: | Winther, A.M.L, Sonntag, Y, Olesen, C, Moller, J.V, Nissen, P. | | Deposit date: | 2010-06-02 | | Release date: | 2010-06-30 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Critical roles of hydrophobicity and orientation of side chains for inactivation of sarcoplasmic reticulum Ca2+-ATPase with thapsigargin and thapsigargin analogs
J.Biol.Chem., 285, 2010
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1JMP
 | | Solution Structure of the Viscotoxin B | | Descriptor: | viscotoxin B | | Authors: | Coulon, A, Mosbah, A, Bernard, C, Rouge, P, Urech, K, Darbon, H. | | Deposit date: | 2001-07-19 | | Release date: | 2003-11-11 | | Last modified: | 2024-10-30 | | Method: | SOLUTION NMR | | Cite: | Comparative membrane interaction study of viscotoxins A3, A2 and B from mistletoe (Viscum album) and connections with their structures
Biochem.J., 374, 2003
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4YZM
 | | Humanized Roco4 bound to LRRK2-In1 | | Descriptor: | 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, MAGNESIUM ION, Probable serine/threonine-protein kinase roco4 | | Authors: | Gilsbach, B.K, Messias, A.C, Ito, G, Sattler, M, Alessi, D.R, Wittinghofer, A, Kortholt, A. | | Deposit date: | 2015-03-25 | | Release date: | 2015-05-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural Characterization of LRRK2 Inhibitors.
J.Med.Chem., 58, 2015
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5MBM
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5FZ9
 | | Crystal structure of the catalytic domain of human JARID1B in complex with Maybridge fragment thieno(3,2-b)thiophene-5-carboxylic acid (N06263b) (ligand modelled based on PANDDA event map, SGC - Diamond I04-1 fragment screening) | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Nowak, R, Krojer, T, Johansson, C, Kupinska, K, Szykowska, A, Pearce, N, Talon, R, Collins, P, Gileadi, C, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, von Delft, F, Brennan, P.E, Oppermann, U. | | Deposit date: | 2016-03-12 | | Release date: | 2016-03-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with Maybridge Fragment Thieno(3,2-B)Thiophene -5-Carboxylic Acid (N06263B) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening)
To be Published
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3NAL
 | | SR Ca(2+)-ATPase in the HnE2 state complexed with the Thapsigargin derivative DTB | | Descriptor: | (3S,3aR,4S,6S,6aS,8R,9bS)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yl dodecanoate, MAGNESIUM ION, POTASSIUM ION, ... | | Authors: | Winther, A.M.L, Sonntag, Y, Olesen, C, Moller, J.V, Nissen, P. | | Deposit date: | 2010-06-02 | | Release date: | 2010-06-30 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Critical roles of hydrophobicity and orientation of side chains for inactivation of sarcoplasmic reticulum Ca2+-ATPase with thapsigargin and thapsigargin analogs
J.Biol.Chem., 285, 2010
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3NAM
 | | SR Ca(2+)-ATPase in the HnE2 state complexed with the Thapsigargin derivative dOTg | | Descriptor: | (3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-2-oxododecahydroazuleno[4,5-b]furan-8-yl (2Z)-2-methylbut-2-enoate, MAGNESIUM ION, PHOSPHATIDYLETHANOLAMINE, ... | | Authors: | Winther, A.M.L, Sonntag, Y, Olesen, C, Moller, J.V, Nissen, P. | | Deposit date: | 2010-06-02 | | Release date: | 2010-06-30 | | Last modified: | 2025-05-28 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Critical roles of hydrophobicity and orientation of side chains for inactivation of sarcoplasmic reticulum Ca2+-ATPase with thapsigargin and thapsigargin analogs
J.Biol.Chem., 285, 2010
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1C5N
 | | STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-BINDING, SUB-MICROMOLAR INHIBITOR OF UROKINASE TYPE PLASMINOGEN ACTIVATOR | | Descriptor: | 4-IODOBENZO[B]THIOPHENE-2-CARBOXAMIDINE, CALCIUM ION, Hirudin, ... | | Authors: | Katz, B.A, Mackman, R, Luong, C, Radika, K, Martelli, A, Sprengeler, P.A, Wang, J, Chan, H, Wong, L. | | Deposit date: | 1999-12-22 | | Release date: | 2000-12-22 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural basis for selectivity of a small molecule, S1-binding, submicromolar inhibitor of urokinase-type plasminogen activator.
Chem.Biol., 7, 2000
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