7AP6
 
 | | Structure of SARS-CoV-2 Main Protease bound to MUT056399. | | Descriptor: | 3C-like proteinase, 4-(4-ethyl-5-fluoranyl-2-oxidanyl-phenoxy)-3-fluoranyl-benzamide | | Authors: | Ewert, W, Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | Deposit date: | 2020-10-16 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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7AWS
 | | Structure of SARS-CoV-2 Main Protease bound to TH-302. | | Descriptor: | 3C-like proteinase, 5-[[(2-bromoethylamino)-(ethylamino)phosphoryl]oxymethyl]-1-methyl-~{N},~{N}-bis(oxidanyl)imidazol-2-amine, CHLORIDE ION, ... | | Authors: | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | Deposit date: | 2020-11-09 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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7AXM
 | | Structure of SARS-CoV-2 Main Protease bound to Pelitinib | | Descriptor: | (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide, 3C-like proteinase, DIMETHYL SULFOXIDE, ... | | Authors: | Guenther, S, Reinke, P.Y.A, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Lane, T.J, Dunkel, I, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | Deposit date: | 2020-11-09 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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115D
 | | ORDERED WATER STRUCTURE IN AN A-DNA OCTAMER AT 1.7 ANGSTROMS RESOLUTION | | Descriptor: | DNA (5'-D(*GP*GP*(BRU)P*AP*(BRU)P*AP*CP*C)-3') | | Authors: | Kennard, O, Cruse, W.B.T, Nachman, J, Prange, T, Shakked, Z, Rabinovich, D. | | Deposit date: | 1993-02-12 | | Release date: | 1993-07-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Ordered water structure in an A-DNA octamer at 1.7 A resolution.
J.Biomol.Struct.Dyn., 3, 1986
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1GCS
 | | STRUCTURE OF THE BOVINE GAMMA-B CRYSTALLIN AT 150K | | Descriptor: | GAMMA-B CRYSTALLIN | | Authors: | Najmudin, S, Lindley, P, Slingsby, C, Bateman, O, Myles, D, Kumaraswamy, S, Glover, I. | | Deposit date: | 1994-01-27 | | Release date: | 1994-04-30 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure of the Bovine Gamma-B Crystallin at 150K
J.CHEM.SOC.,FARADAY TRANS., 89, 1993
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1GXB
 | | ANTHRANILATE PHOSPHORIBOSYLTRANSFERASE IN COMPLEX WITH PYROPHOSPHATE AND MAGNESIUM | | Descriptor: | ANTHRANILATE PHOSPHORIBOSYLTRANSFERASE, MAGNESIUM ION, PYROPHOSPHATE 2- | | Authors: | Mayans, O, Ivens, A, Nissen, L.J, Kirschner, K, Wilmanns, M. | | Deposit date: | 2002-04-02 | | Release date: | 2003-04-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structural Analysis of Two Enzymes Catalysing Reverse Metabolic Reactions Implies Common Ancestry
Embo J., 21, 2002
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1GQ8
 | | Pectin methylesterase from Carrot | | Descriptor: | CACODYLATE ION, PECTINESTERASE | | Authors: | Johansson, K, El-Ahmad, M, Friemann, R, Jornvall, H, Markovic, O, Eklund, H. | | Deposit date: | 2001-11-20 | | Release date: | 2002-04-18 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal Structure of Plant Pectin Methylesterase
FEBS Lett., 514, 2002
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1HE5
 | | Human biliverdin IX beta reductase: NADP/Lumichrome ternary complex | | Descriptor: | BILIVERDIN IX BETA REDUCTASE, LUMICHROME, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Pereira, P.J.B, Macedo-Ribeiro, S, Parraga, A, Perez-Luque, R, Cunningham, O, Darcy, K, Mantle, T.J, Coll, M. | | Deposit date: | 2000-11-19 | | Release date: | 2001-02-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure of Human Biliverdin Ix Beta Reductase, an Early Fetal Bilirubin Ix Producing Enzyme
Nat.Struct.Biol., 8, 2001
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8OWZ
 | | Crystal structure of human Sirt2 in complex with a triazole-based SirReal | | Descriptor: | (R,R)-2,3-BUTANEDIOL, 1,2-ETHANEDIOL, 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-(2-methoxyethyl)-1,2,3-triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]ethanamide, ... | | Authors: | Friedrich, F, Zhang, L, Schiedel, M, Einsle, O, Jung, M. | | Deposit date: | 2023-04-28 | | Release date: | 2023-11-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Development of First-in-Class Dual Sirt2/HDAC6 Inhibitors as Molecular Tools for Dual Inhibition of Tubulin Deacetylation.
J.Med.Chem., 66, 2023
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1HE4
 | | Human biliverdin IX beta reductase: NADP/FMN ternary complex | | Descriptor: | BILIVERDIN IX BETA REDUCTASE, FLAVIN MONONUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Pereira, P.J.B, Macedo-Ribeiro, S, Parraga, A, Perez-Luque, R, Cunningham, O, Darcy, K, Mantle, T.J, Coll, M. | | Deposit date: | 2000-11-19 | | Release date: | 2001-02-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure of Human Biliverdin Ix Beta Reductase, an Early Fetal Bilirubin Ix Producing Enzyme
Nat.Struct.Biol., 8, 2001
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1HE3
 | | Human biliverdin IX beta reductase: NADP/mesobiliverdin IV alpha ternary complex | | Descriptor: | BILIVERDIN IX BETA REDUCTASE, MESOBILIVERDIN IV ALPHA, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Pereira, P.J.B, Macedo-Ribeiro, S, Parraga, A, Perez-Luque, R, Cunningham, O, Darcy, K, Mantle, T.J, Coll, M. | | Deposit date: | 2000-11-18 | | Release date: | 2001-02-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structure of Human Biliverdin Ix Beta Reductase, an Early Fetal Bilirubin Ix Producing Enzyme
Nat.Struct.Biol., 8, 2001
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1HE8
 | | Ras G12V - PI 3-kinase gamma complex | | Descriptor: | MAGNESIUM ION, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT, GAMMA ISOFORM, ... | | Authors: | Pacold, M.E, Suire, S, Perisic, O, Lara-Gonzalez, S, Davis, C.T, Hawkins, P.T, Walker, E.H, Stephens, L, Eccleston, J.F, Williams, R.L. | | Deposit date: | 2000-11-20 | | Release date: | 2001-01-08 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal Structure and Functional Analysis of Ras Binding to its Effector Phosphoinositide 3-Kinase Gamma
Cell(Cambridge,Mass.), 103, 2000
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1GNV
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1HD6
 | | PHEROMONE ER-22, NMR | | Descriptor: | PHEROMONE ER-22 | | Authors: | Luginbuhl, P, Liu, A, Zerbe, O, Ortenzi, C, Luporini, P, Wuthrich, K. | | Deposit date: | 2000-11-09 | | Release date: | 2000-12-10 | | Last modified: | 2011-07-13 | | Method: | SOLUTION NMR | | Cite: | NMR Structure of the Pheromone Er-22 from Euplotes Raikovi
J.Biomol.NMR, 19, 2001
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1HEK
 | | Crystal structure of equine infectious anaemia virus matrix antigen (EIAV MA) | | Descriptor: | GAG POLYPROTEIN, CORE PROTEIN P15 | | Authors: | Hatanaka, H, Iourin, O, Rao, Z, Fry, E, Kingsman, A, Stuart, D.I. | | Deposit date: | 2000-11-24 | | Release date: | 2001-11-23 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure of Equine Infectious Anemia Virus Matrix Protein.
J.Virol., 76, 2002
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1HE2
 | | Human biliverdin IX beta reductase: NADP/biliverdin IX alpha ternary complex | | Descriptor: | BILIVERDIN IX BETA REDUCTASE, BILIVERDINE IX ALPHA, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Pereira, P.J.B, Macedo-Ribeiro, S, Parraga, A, Perez-Luque, R, Cunningham, O, Darcy, K, Mantle, T.J, Coll, M. | | Deposit date: | 2000-11-18 | | Release date: | 2001-02-28 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure of Human Biliverdin Ix Beta Reductase, an Early Fetal Bilirubin Ix Producing Enzyme
Nat.Struct.Biol., 8, 2001
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4M3L
 | | Crystal Structure of the coiled coil domain of MuRF1 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, E3 ubiquitin-protein ligase TRIM63, ... | | Authors: | Mayans, O, Franke, B. | | Deposit date: | 2013-08-06 | | Release date: | 2014-03-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Molecular basis for the fold organization and sarcomeric targeting of the muscle atrogin MuRF1.
Open Biol, 4, 2014
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4MEP
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with a 3-chloro-pyridone ligand | | Descriptor: | 3-chloro-5-[1-(3-methylpyridin-2-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Martin, S, Fedorov, O, Vidler, L.R, Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Hoelder, S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-08-27 | | Release date: | 2013-09-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of Novel Small-Molecule Inhibitors of BRD4 Using Structure-Based Virtual Screening.
J.Med.Chem., 56, 2013
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4M93
 | | Unliganded 2 crystal structure of S25-26 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, CALCIUM ION, ... | | Authors: | Haji-Ghassemi, O, Evans, S.V. | | Deposit date: | 2013-08-14 | | Release date: | 2014-04-09 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Groove-type Recognition of Chlamydiaceae-specific Lipopolysaccharide Antigen by a Family of Antibodies Possessing an Unusual Variable Heavy Chain N-Linked Glycan.
J.Biol.Chem., 289, 2014
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4LOA
 | | X-ray structure of the de-novo design amidase at the resolution 1.8A, Northeast Structural Genomics Consortium (NESG) Target OR398 | | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, De-novo design amidase | | Authors: | Kuzin, A, Lew, S, Vorobiev, S.M, Seetharaman, J, Sahdev, S, Xiao, R, Maglaqui, M, Kogan, S, Khersonsky, O, Everett, J.K, Acton, T.B, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2013-07-12 | | Release date: | 2013-08-07 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.819 Å) | | Cite: | Northeast Structural Genomics Consortium Target OR398
To be Published
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4LWZ
 | | Crystal structure of Myo5b globular tail domain in complex with inactive Rab11a | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Ras-related protein Rab-11A, ... | | Authors: | Pylypenko, O, Attanda, W, Gauquelin, C, Houdusse, A. | | Deposit date: | 2013-07-29 | | Release date: | 2013-11-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Structural basis of myosin V Rab GTPase-dependent cargo recognition.
Proc.Natl.Acad.Sci.USA, 110, 2013
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4LYW
 | | Crystal Structure of BRD4(1) bound to inhibitor XD14 | | Descriptor: | 4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide, Bromodomain-containing protein 4 | | Authors: | Wohlwend, D, Gerhardt, S, Einsle, O. | | Deposit date: | 2013-07-31 | | Release date: | 2014-01-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 4-Acyl pyrroles: mimicking acetylated lysines in histone code reading.
Angew.Chem.Int.Ed.Engl., 52, 2013
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4LZR
 | | Crystal Structure of BRD4(1) bound to Colchicine | | Descriptor: | Bromodomain-containing protein 4, N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamide | | Authors: | Wohlwend, D, Gerhardt, S, Einsle, O, Huegle, M. | | Deposit date: | 2013-08-01 | | Release date: | 2014-01-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | 4-Acyl pyrroles: mimicking acetylated lysines in histone code reading.
Angew.Chem.Int.Ed.Engl., 52, 2013
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4LZS
 | | Crystal Structure of BRD4(1) bound to inhibitor XD46 | | Descriptor: | 4-acetyl-3-ethyl-N,5-dimethyl-1H-pyrrole-2-carboxamide, Bromodomain-containing protein 4 | | Authors: | Wohlwend, D, Huegle, M, Einsle, O, Gerhardt, S. | | Deposit date: | 2013-08-01 | | Release date: | 2014-01-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | 4-Acyl pyrroles: mimicking acetylated lysines in histone code reading.
Angew.Chem.Int.Ed.Engl., 52, 2013
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4M4D
 | | Crystal structure of lipopolysaccharide binding protein | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Lipopolysaccharide-binding protein | | Authors: | Eckert, J.K, Kim, Y.J, Kim, J.I, Gurtler, K, Oh, D.Y, Ploeg, A.H, Pickkers, P, Lundvall, L, Hamann, L, Giamarellos-Bourboulis, E, Kubarenko, A.V, Weber, A.N, Kabesch, M, Kumpf, O, An, H.J, Lee, J.O, Schumann, R.R. | | Deposit date: | 2013-08-07 | | Release date: | 2013-10-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.909 Å) | | Cite: | The crystal structure of lipopolysaccharide binding protein reveals the location of a frequent mutation that impairs innate immunity.
Immunity, 39, 2013
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