2K0Y
 
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2ME2
 | | HIV-1 gp41 clade C Membrane Proximal External Region peptide in DPC micelle | | Descriptor: | Envelope glycoprotein gp160 | | Authors: | Sun, Z.J, Wagner, G, Reinherz, E.L, Kim, M, Song, L, Choi, J, Cheng, Y, Chowdhury, B, Bellot, G, Shih, W. | | Deposit date: | 2013-09-20 | | Release date: | 2013-10-09 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Disruption of Helix-Capping Residues 671 and 674 Reveals a Role in HIV-1 Entry for a Specialized Hinge Segment of the Membrane Proximal External Region of gp41.
J.Mol.Biol., 426, 2014
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2MCY
 | | CR1 Sushi domains 2 and 3 | | Descriptor: | Complement receptor type 1 | | Authors: | Park, H.J, Guariento, M.J, Maciejewski, M, Hauart, R, Tham, W, Cowman, A.F, Schmidt, C.Q, Martens, H, Liszewski, K.M, Hourcade, D, Barlow, P.N, Atkinson, J.P. | | Deposit date: | 2013-08-27 | | Release date: | 2013-11-13 | | Last modified: | 2014-01-22 | | Method: | SOLUTION NMR | | Cite: | Using Mutagenesis and Structural Biology to Map the Binding Site for the Plasmodium falciparum Merozoite Protein PfRh4 on the Human Immune Adherence Receptor.
J.Biol.Chem., 289, 2014
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2Q8Z
 | | Crystal structure of Plasmodium falciparum orotidine 5'-phosphate decarboxylase complexed with 6-amino-UMP | | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 6-AMINOURIDINE 5'-MONOPHOSPHATE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Liu, Y, Lau, W, Bello, A.M, Kotra, L.P, Hui, R, Pai, E.F. | | Deposit date: | 2007-06-12 | | Release date: | 2008-01-29 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Activity Relationships of C6-Uridine Derivatives Targeting Plasmodia Orotidine Monophosphate Decarboxylase.
J.Med.Chem., 51, 2008
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2JQB
 | | Solution structure of a novel D-amiNo acid containing conopeptide, conomarphin at pH 5 | | Descriptor: | Conomarphin | | Authors: | Huang, F, Du, W, Han, Y, Wang, C, Chi, C. | | Deposit date: | 2007-05-31 | | Release date: | 2008-06-03 | | Last modified: | 2023-12-20 | | Method: | SOLUTION NMR | | Cite: | Solution structure of a novel D-amiNo acid containing conopeptide, conomarphin at pH 5
To be Published
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5YAO
 | | The complex structure of SZ529 and expoxid | | Descriptor: | (1R,5S)-6-oxabicyclo[3.1.0]hexane, Limonene-1,2-epoxide hydrolase, SODIUM ION | | Authors: | Lian, W, Sun, Z.T, Zhou, J.H, Reetz, M.T. | | Deposit date: | 2017-09-01 | | Release date: | 2018-06-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.611 Å) | | Cite: | Structural and Computational Insight into the Catalytic Mechanism of Limonene Epoxide Hydrolase Mutants in Stereoselective Transformations
J. Am. Chem. Soc., 140, 2018
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5TPX
 | | Bromodomain from Plasmodium Faciparum Gcn5, complexed with compound | | Descriptor: | (1S,2S)-N~1~,N~1~-dimethyl-N~2~-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-1-phenylpropane-1,2-diamine, CHLORIDE ION, Histone acetyltransferase GCN5, ... | | Authors: | Lin, Y.H, Hou, C.F.D, MOUSTAKIM, M, DIXON, D.J, Loppnau, P, Tempel, W, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Hui, R, BRENNAN, P.E, Walker, J.R, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-10-21 | | Release date: | 2017-01-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of a PCAF Bromodomain Chemical Probe.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5YBG
 | | Crystal structure of the GluA2o LBD in complex with glutamate and LY451395 | | Descriptor: | ACETATE ION, GLUTAMIC ACID, GLYCEROL, ... | | Authors: | Sogabe, S, Igaki, S, Hirokawa, A, Zama, Y, Lane, W, Snell, G. | | Deposit date: | 2017-09-04 | | Release date: | 2018-01-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | HBT1, a Novel AMPA Receptor Potentiator with Lower Agonistic Effect, Avoided Bell-Shaped Response in In Vitro BDNF Production.
J. Pharmacol. Exp. Ther., 364, 2018
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4AGC
 | | CRYSTAL STRUCTURE OF VEGFR2 (JUXTAMEMBRANE AND KINASE DOMAINS) IN COMPLEX WITH AXITINIB (AG-013736) (N-Methyl-2-(3-((E)-2-pyridin-2-yl- vinyl)-1H-indazol-6-ylsulfanyl)-benzamide) | | Descriptor: | AXITINIB, VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR 2 | | Authors: | Mctigue, M, Deng, Y, Ryan, K, Brooun, A, Diehl, W, Kania, R.S. | | Deposit date: | 2012-01-26 | | Release date: | 2012-09-26 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Molecular Conformations, Interactions, and Properties Associated with Drug Efficiency and Clinical Performance Among Vegfr Tk Inhibitors.
Proc.Natl.Acad.Sci.USA, 109, 2012
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4NXO
 | | Crystal Structure of Insulin Degrading Enzyme in complex with BDM44768 | | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Liang, W.G, Deprez, R, Deprez, B, Tang, W. | | Deposit date: | 2013-12-09 | | Release date: | 2015-10-07 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Catalytic site inhibition of insulin-degrading enzyme by a small molecule induces glucose intolerance in mice.
Nat Commun, 6, 2015
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4OI6
 | | Crystal structure analysis of nickel-bound form SCO4226 from Streptomyces coelicolor A3(2) | | Descriptor: | CITRIC ACID, NICKEL (II) ION, Nickel responsive protein | | Authors: | Lu, M, Jiang, Y.L, Wang, S, Cheng, W, Zhang, R.G, Virolle, M.J, Chen, Y, Zhou, C.Z. | | Deposit date: | 2014-01-18 | | Release date: | 2014-09-10 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Streptomyces coelicolor SCO4226 Is a Nickel Binding Protein.
Plos One, 9, 2014
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3P8H
 | | Crystal structure of L3MBTL1 (MBT repeat) in complex with a nicotinamide antagonist | | Descriptor: | 3-bromo-5-[(4-pyrrolidin-1-ylpiperidin-1-yl)carbonyl]pyridine, GLYCEROL, Lethal(3)malignant brain tumor-like protein, ... | | Authors: | Lam, R, Herold, J.M, Ouyang, H, Tempel, W, Gao, C, Ravichandran, M, Senisterra, G, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Vedadi, M, Kireev, D, Frye, S.V, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-10-13 | | Release date: | 2010-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Small-molecule ligands of methyl-lysine binding proteins.
J.Med.Chem., 54, 2011
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3OW3
 | | Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors | | Descriptor: | (2R)-3-(1H-indol-3-yl)-1-{4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-1-oxopropan-2-amine, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Dizon, F, Wu, W, Vigers, G.P.A, Brandhuber, B.J. | | Deposit date: | 2010-09-17 | | Release date: | 2010-11-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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1MC0
 | | Regulatory Segment of Mouse 3',5'-Cyclic Nucleotide Phosphodiesterase 2A, Containing the GAF A and GAF B Domains | | Descriptor: | 3',5'-cyclic nucleotide phosphodiesterase 2A, CYCLIC GUANOSINE MONOPHOSPHATE | | Authors: | Martinez, S, Wu, A, Glavas, N, Tang, X, Turley, S, Hol, W, Beavo, J. | | Deposit date: | 2002-08-04 | | Release date: | 2002-10-02 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | The two GAF domains in phosphodiesterase 2A have distinct roles in dimerization and in cGMP binding.
Proc.Natl.Acad.Sci.USA, 99, 2002
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3OW8
 | | Crystal Structure of the WD repeat-containing protein 61 | | Descriptor: | UNKNOWN ATOM OR ION, WD repeat-containing protein 61 | | Authors: | Tempel, W, Li, Z, Chao, X, Lam, R, Wernimont, A.K, He, H, Seitova, A, Pan, P.W, Li, Y, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-09-17 | | Release date: | 2010-09-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure and function of WD40 domain proteins.
Protein Cell, 2, 2011
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5VC9
 | | Zinc finger of human CXXC4 in complex with CpG DNA | | Descriptor: | CXXC-type zinc finger protein 4, CpG DNA, UNKNOWN ATOM OR ION, ... | | Authors: | Liu, K, Xu, C, Tempel, W, Walker, J.R, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-03-31 | | Release date: | 2017-06-28 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | DNA Sequence Recognition of Human CXXC Domains and Their Structural Determinants.
Structure, 26, 2018
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5UKF
 | | Crystal Structure of the Human Vaccinia-related Kinase 1 Bound to an Oxindole Inhibitor | | Descriptor: | 4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}benzene-1-sulfonamide, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Counago, R.M, Wells, C, Zuercher, W, Willson, T.M, Bountra, C, Edwards, A.M, Arruda, P, Gileadi, O, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-01-22 | | Release date: | 2017-03-29 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural characterization of human Vaccinia-Related Kinases (VRK) bound to small-molecule inhibitors identifies different P-loop conformations.
Sci Rep, 7, 2017
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3OW4
 | | Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors | | Descriptor: | (2R)-3-(1H-indol-3-yl)-1-{4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-1-oxopropan-2-amine, GSK 3 beta peptide, RAC-alpha serine/threonine-protein kinase | | Authors: | Dizon, F, Wu, W, Vigers, G.P.A, Brandhuber, B.J. | | Deposit date: | 2010-09-17 | | Release date: | 2010-11-10 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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4OB1
 | | Crystal Structure of Nitrile Hydratase from Pseudonocardia thermophila bound to Butaneboronic Acid via Co-crystallization | | Descriptor: | 1-BUTANE BORONIC ACID, COBALT (II) ION, Cobalt-containing nitrile hydratase subunit alpha, ... | | Authors: | Rui, W, Salette, M, Ruslan, S, Richard, H, Dali, L. | | Deposit date: | 2014-01-06 | | Release date: | 2014-11-26 | | Last modified: | 2019-11-20 | | Method: | X-RAY DIFFRACTION (1.631 Å) | | Cite: | The active site sulfenic acid ligand in nitrile hydratases can function as a nucleophile.
J.Am.Chem.Soc., 136, 2014
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1O2K
 | | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors | | Descriptor: | 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-ISOBUTOXYBENZENOLATE, BETA-TRYPSIN, CALCIUM ION, ... | | Authors: | Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, W.F, Hui, H, Breitenbucher, G, Allen, D, Janc, J. | | Deposit date: | 2003-03-06 | | Release date: | 2003-05-13 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating
Binding of Active Site-Directed Serine Protease Inhibitors
J.Mol.Biol., 329, 2003
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1O2P
 | | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors | | Descriptor: | 2-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2-YL}-6-ISOBUTOXYBENZENOLATE, BETA-TRYPSIN, CALCIUM ION, ... | | Authors: | Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, W.F, Hui, H, Breitenbucher, G, Allen, D, Janc, J. | | Deposit date: | 2003-03-06 | | Release date: | 2003-05-13 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Elaborate Manifold of Short Hydrogen Bond Arrays Mediating
Binding of Active Site-Directed Serine Protease Inhibitors
J.Mol.Biol., 329, 2003
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5ZG3
 | | Crystal structure of the GluA2o LBD in complex with glutamate and TAK-137 | | Descriptor: | 9-(4-phenoxyphenyl)-3,4-dihydro-2H-2lambda~6~-pyrido[2,1-c][1,2,4]thiadiazine-2,2-dione, ACETATE ION, GLUTAMIC ACID, ... | | Authors: | Sogabe, S, Igaki, S, Hirokawa, A, Zama, Y, Lane, W, Snell, G. | | Deposit date: | 2018-03-07 | | Release date: | 2019-01-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | TAK-137, an AMPA-R potentiator with little agonistic effect, has a wide therapeutic window.
Neuropsychopharmacology, 44, 2019
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4ASE
 | | CRYSTAL STRUCTURE OF VEGFR2 (JUXTAMEMBRANE AND KINASE DOMAINS) IN COMPLEX WITH TIVOZANIB (AV-951) | | Descriptor: | TIVOZANIB, VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR 2 | | Authors: | McTigue, M, Deng, Y, Ryan, K, Brooun, A, Diehl, W, Stewart, A. | | Deposit date: | 2012-04-30 | | Release date: | 2012-09-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Molecular Conformations, Interactions, and Properties Associated with Drug Efficiency and Clinical Performance Among Vegfr Tk Inhibitors.
Proc.Natl.Acad.Sci.USA, 109, 2012
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5W4B
 | | The crystal structure of human S-adenosylhomocysteine hydrolase (AHCY) bound to benzothiazole inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 4-[(2,5-dioxo-2,5-dihydro-1H-imidazol-1-yl)methyl]-N-[2-(morpholin-4-yl)-1,3-benzothiazol-6-yl]benzamide, Adenosylhomocysteinase, ... | | Authors: | Dougan, D.R, Lawson, J.D, Lane, W. | | Deposit date: | 2017-06-09 | | Release date: | 2017-06-28 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Identification of AHCY inhibitors using novel high-throughput mass spectrometry.
Biochem. Biophys. Res. Commun., 491, 2017
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5ZG1
 | | Crystal structure of the GluA2o LBD in complex with glutamate and Compound-2 | | Descriptor: | 9-(4-~{tert}-butylphenyl)-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine 2,2-dioxide, GLUTAMIC ACID, GLYCEROL, ... | | Authors: | Sogabe, S, Igaki, S, Hirokawa, A, Zama, Y, Lane, W, Snell, G. | | Deposit date: | 2018-03-07 | | Release date: | 2019-01-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | TAK-137, an AMPA-R potentiator with little agonistic effect, has a wide therapeutic window.
Neuropsychopharmacology, 44, 2019
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