5EHH
| Structure of human DPP3 in complex with endomorphin-2. | Descriptor: | Dipeptidyl peptidase 3, Endomorphin-2, MAGNESIUM ION, ... | Authors: | Kumar, P, Reithofer, V, Reisinger, M, Pavkov-Keller, T, Wallner, S, Macheroux, P, Gruber, K. | Deposit date: | 2015-10-28 | Release date: | 2016-04-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Substrate complexes of human dipeptidyl peptidase III reveal the mechanism of enzyme inhibition. Sci Rep, 6, 2016
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5W1W
| Structure of the HLA-E-VMAPRTLVL/GF4 TCR complex | Descriptor: | Beta-2-microglobulin, GF4 T cell receptor alpha chain, GF4 T cell receptor beta chain, ... | Authors: | Gras, S, Walpole, N, Farenc, C, Rossjohn, J. | Deposit date: | 2017-06-05 | Release date: | 2017-10-04 | Last modified: | 2018-01-03 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | A conserved energetic footprint underpins recognition of human leukocyte antigen-E by two distinct alpha beta T cell receptors. J. Biol. Chem., 292, 2017
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5W4V
| Structure of RORgt bound to a tertiary alcohol | Descriptor: | (R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol, Nuclear receptor ROR-gamma | Authors: | Spurlino, J, Hars, U. | Deposit date: | 2017-06-13 | Release date: | 2017-12-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | 6-Substituted quinolines as ROR gamma t inverse agonists. Bioorg. Med. Chem. Lett., 27, 2017
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1K9R
| YAP65 WW domain complexed to Acetyl-PLPPY | Descriptor: | 65 kDa Yes-associated protein, WW domain binding protein-1 | Authors: | Pires, J.R, Taha-Nejad, F, Toepert, F, Ast, T, Hoffmuller, U, Schneider-Mergener, J, Kuhne, R, Macias, M.J, Oschkinat, H. | Deposit date: | 2001-10-30 | Release date: | 2001-12-28 | Last modified: | 2021-11-10 | Method: | SOLUTION NMR | Cite: | Solution structures of the YAP65 WW domain and the variant L30 K in complex with the peptides GTPPPPYTVG, N-(n-octyl)-GPPPY and PLPPY and the application of peptide libraries reveal a minimal binding epitope. J.Mol.Biol., 314, 2001
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5W4S
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1KDM
| THE CRYSTAL STRUCTURE OF THE HUMAN SEX HORMONE-BINDING GLOBULIN (TETRAGONAL CRYSTAL FORM) | Descriptor: | 5-ALPHA-DIHYDROTESTOSTERONE, CALCIUM ION, sex hormone-binding globulin | Authors: | Grishkovskaya, I, Avvakumov, G.V, Hammond, G.L, Muller, Y.A. | Deposit date: | 2001-11-13 | Release date: | 2002-05-15 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Resolution of a disordered region at the entrance of the human sex hormone-binding globulin steroid-binding site. J.Mol.Biol., 318, 2002
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5W90
| FEZ-1 metallo-beta-lactamase from Legionella gormanii modelled with unknown ligand | Descriptor: | FEZ-1 protein, GLYCEROL, SULFATE ION, ... | Authors: | Garcia-Saez, I, Mercuri, P.S, Kahn, R, Shabalin, I.G, Raczynska, J.E, Jaskolski, M, Minor, W, Papamicael, C, Frere, J.M, Galleni, M, Dideberg, O. | Deposit date: | 2017-06-22 | Release date: | 2018-06-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Three-dimensional structure of FEZ-1, a monomeric subclass B3 metallo-beta-lactamase from Fluoribacter gormanii, in native form and in complex with D-captopril. J. Mol. Biol., 325, 2003
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5EIJ
| Carbonic Anhydrase II in complex with Sulfonamide Inhibitor | Descriptor: | 1-(3-iodanylphenyl)-3-(4-sulfamoylphenyl)thiourea, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Lomelino, C.L, Mahon, B.P, McKenna, R. | Deposit date: | 2015-10-29 | Release date: | 2016-11-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Kinetic and X-ray crystallographic investigations on carbonic anhydrase isoforms I, II, IX and XII of a thioureido analog of SLC-0111. Bioorg. Med. Chem., 24, 2016
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1KO1
| Crystal structure of gluconate kinase | Descriptor: | CHLORIDE ION, Gluconate kinase | Authors: | Kraft, L, Sprenger, G.A, Lindqvist, Y. | Deposit date: | 2001-12-20 | Release date: | 2002-05-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Conformational changes during the catalytic cycle of gluconate kinase as revealed by X-ray crystallography. J.Mol.Biol., 318, 2002
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1KWM
| Human procarboxypeptidase B: Three-dimensional structure and implications for thrombin-activatable fibrinolysis inhibitor (TAFI) | Descriptor: | CITRIC ACID, Procarboxypeptidase B, ZINC ION | Authors: | Pereira, P.J.B, Segura-Martin, S, Ferrer-Orta, C, Vendrell, J, Aviles, F.-X, Coll, M, Gomis-Rueth, F.-X. | Deposit date: | 2002-01-30 | Release date: | 2002-06-05 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Human procarboxypeptidase B: three-dimensional structure and implications for thrombin-activatable fibrinolysis inhibitor (TAFI). J.Mol.Biol., 321, 2002
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5ENM
| Compound 10 | Descriptor: | (2~{R},4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazinan-2-amine, Beta-secretase 1, GLYCEROL, ... | Authors: | Lewis, H.A. | Deposit date: | 2015-11-09 | Release date: | 2016-10-05 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Targeting the BACE1 Active Site Flap Leads to a Potent Inhibitor That Elicits Robust Brain A beta Reduction in Rodents. Acs Med.Chem.Lett., 7, 2016
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5WRV
| Complex structure of human SRP72/SRP68 | Descriptor: | ACETATE ION, GLYCEROL, SODIUM ION, ... | Authors: | Gao, Y, Chen, Z. | Deposit date: | 2016-12-04 | Release date: | 2017-06-21 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Human apo-SRP72 and SRP68/72 complex structures reveal the molecular basis of protein translocation J Mol Cell Biol, 9, 2017
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1KDO
| CYTIDINE MONOPHOSPHATE KINASE FROM E. COLI IN COMPLEX WITH CYTIDINE MONOPHOSPHATE | Descriptor: | CYTIDINE-5'-MONOPHOSPHATE, CYTIDYLATE KINASE, SULFATE ION | Authors: | Bertrand, T, Briozzo, P, Assairi, L, Ofiteru, A, Bucurenci, N, Munier-Lehmann, H, Golinelli-Pimpaneau, B, Barzu, O, Gilles, A.M. | Deposit date: | 2001-11-13 | Release date: | 2002-01-22 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Sugar specificity of bacterial CMP kinases as revealed by crystal structures and mutagenesis of Escherichia coli enzyme. J.Mol.Biol., 315, 2002
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5ENV
| YEAST ALCOHOL DEHYDROGENASE WITH BOUND COENZYME | Descriptor: | Alcohol dehydrogenase 1, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, TRIFLUOROETHANOL, ... | Authors: | Plapp, B.V, Charlier Jr, H.A, Ramaswamy, S. | Deposit date: | 2015-11-09 | Release date: | 2015-11-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Mechanistic implications from structures of yeast alcohol dehydrogenase complexed with coenzyme and an alcohol. Arch.Biochem.Biophys., 591, 2015
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1KI3
| CRYSTAL STRUCTURE OF THYMIDINE KINASE FROM HERPES SIMPLEX VIRUS TYPE I COMPLEXED WITH PENCICLOVIR | Descriptor: | 9-(4-HYDROXY-3-(HYDROXYMETHYL)BUT-1-YL)GUANINE, SULFATE ION, THYMIDINE KINASE | Authors: | Champness, J.N, Bennett, M.S, Wien, F, Visse, R, Jarvest, R.L, Summers, W.C, Sanderson, M.R. | Deposit date: | 1998-05-15 | Release date: | 1999-05-18 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Exploring the active site of herpes simplex virus type-1 thymidine kinase by X-ray crystallography of complexes with aciclovir and other ligands. Proteins, 32, 1998
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1KFY
| QUINOL-FUMARATE REDUCTASE WITH QUINOL INHIBITOR 2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL | Descriptor: | 2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL, FE2/S2 (INORGANIC) CLUSTER, FE3-S4 CLUSTER, ... | Authors: | Iverson, T.M, Luna-Chavez, C, Croal, L.R, Cecchini, G, Rees, D.C. | Deposit date: | 2001-11-24 | Release date: | 2002-03-13 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Crystallographic studies of the Escherichia coli quinol-fumarate reductase with inhibitors bound to the
quinol-binding site. J.Biol.Chem., 277, 2002
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1KI2
| CRYSTAL STRUCTURE OF THYMIDINE KINASE FROM HERPES SIMPLEX VIRUS TYPE I COMPLEXED WITH GANCICLOVIR | Descriptor: | 9-(1,3-DIHYDROXY-PROPOXYMETHANE)GUANINE, SULFATE ION, THYMIDINE KINASE | Authors: | Champness, J.N, Bennett, M.S, Wien, F, Brown, D.G, Visse, R, Sandhu, G, Davies, A, Rizkallah, P.J, Melitz, C, Summers, W.C, Sanderson, M.R. | Deposit date: | 1998-05-15 | Release date: | 1998-12-02 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Exploring the active site of herpes simplex virus type-1 thymidine kinase by X-ray crystallography of complexes with aciclovir and other ligands. Proteins, 32, 1998
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5ENK
| Compound 18 | Descriptor: | (4~{S},6~{S})-4-[2,4-bis(fluoranyl)-5-pyrimidin-5-yl-phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine, Beta-secretase 1, GLYCEROL, ... | Authors: | Lewis, H.A. | Deposit date: | 2015-11-09 | Release date: | 2016-07-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Targeting the BACE1 Active Site Flap Leads to a Potent Inhibitor That Elicits Robust Brain A beta Reduction in Rodents. Acs Med.Chem.Lett., 7, 2016
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1KAB
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1KKM
| L.casei HprK/P in complex with B.subtilis P-Ser-HPr | Descriptor: | CALCIUM ION, HprK protein, PHOSPHATE ION, ... | Authors: | Fieulaine, S, Morera, S, Poncet, S, Galinier, A, Janin, J, Deutscher, J, Nessler, S. | Deposit date: | 2001-12-10 | Release date: | 2002-08-28 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | X-ray structure of a bifunctional protein kinase in complex with its protein substrate HPr. Proc.Natl.Acad.Sci.USA, 99, 2002
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8FEC
| Structure of J-PKAc chimera complexed with Aplithianine derivative | Descriptor: | 6-[(6P)-6-(4-bromo-1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-7H-purine, DnaJ homolog subfamily B member 1,cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Du, L, Wilson, B.A.P, Li, N, Martinez Fiesco, J.A, Dalilian, M, Wang, D, Smith, E.A, Wamiru, A, Goncharova, E.I, Zhang, P, O'Keefe, B.R. | Deposit date: | 2022-12-06 | Release date: | 2023-10-18 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery and Synthesis of a Naturally Derived Protein Kinase Inhibitor that Selectively Inhibits Distinct Classes of Serine/Threonine Kinases. J.Nat.Prod., 86, 2023
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1KRH
| X-ray Structure of Benzoate Dioxygenase Reductase | Descriptor: | Benzoate 1,2-Dioxygenase Reductase, FE2/S2 (INORGANIC) CLUSTER, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Karlsson, A, Beharry, Z.M, Eby, D.M, Coulter, E.D, Niedle, E.L, Kurtz Jr, D.M, Eklund, H, Ramaswamy, S. | Deposit date: | 2002-01-09 | Release date: | 2002-05-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | X-ray crystal structure of benzoate 1,2-dioxygenase reductase from Acinetobacter sp. strain ADP1. J.Mol.Biol., 318, 2002
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8FE2
| Structure of J-PKAc chimera complexed with Aplithianine A | Descriptor: | 6-[(6M)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-9H-purine, DnaJ homolog subfamily B member 1, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Du, L, Wilson, B.A.P, Li, N, Dalilian, M, Wang, D, Martinez Fiesco, J.A, Smith, E.A, Wamiru, A, Goncharova, E.I, Zhang, P, O'Keefe, B.R. | Deposit date: | 2022-12-05 | Release date: | 2023-10-18 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Discovery and Synthesis of a Naturally Derived Protein Kinase Inhibitor that Selectively Inhibits Distinct Classes of Serine/Threonine Kinases. J.Nat.Prod., 86, 2023
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1KTH
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8FE5
| Structure of J-PKAc chimera complexed with Aplithianine B | Descriptor: | 6-[(6P)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-7,9-dihydro-8H-purin-8-one, DnaJ homolog subfamily B member 1,cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | Authors: | Du, L, Wilson, B.A.P, Li, N, Martinez Fiesco, J.A, Dalilian, M, Wang, D, Smith, E.A, Wamiru, A, Goncharova, E.I, Zhang, P, O'Keefe, B.R. | Deposit date: | 2022-12-05 | Release date: | 2023-10-18 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Discovery and Synthesis of a Naturally Derived Protein Kinase Inhibitor that Selectively Inhibits Distinct Classes of Serine/Threonine Kinases. J.Nat.Prod., 86, 2023
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