5OT8
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3GN1
| Structure of Pteridine Reductase 1 (PTR1) from TRYPANOSOMA BRUCEI in ternary complex with cofactor (NADP+) and inhibitor (DDD00067116) | Descriptor: | 1H-benzimidazol-2-amine, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Tulloch, L.B, Brenk, R, Hunter, W.N. | Deposit date: | 2009-03-16 | Release date: | 2009-12-29 | Last modified: | 2011-09-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | One scaffold, three binding modes: novel and selective pteridine reductase 1 inhibitors derived from fragment hits discovered by virtual screening. J.Med.Chem., 52, 2009
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6CEA
| Crystal structure of fragment 3-(quinolin-2-yl)propanoic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain | Descriptor: | 3-(quinolin-2-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ... | Authors: | Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Ravichandran, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC) | Deposit date: | 2018-02-11 | Release date: | 2018-02-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors. J. Med. Chem., 61, 2018
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6CEE
| Crystal structure of fragment 3-(1-Methyl-2-oxo-1,2-dihydroquinoxalin-3-yl)propionic acid bound in the ubiquitin binding pocket of the HDAC6 zinc-finger domain | Descriptor: | 3-(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid, Histone deacetylase 6, UNKNOWN ATOM OR ION, ... | Authors: | Harding, R.J, Halabelian, L, Ferreira de Freitas, R, Franzoni, I, Ravichandran, M, Lautens, M, Santhakumar, V, Schapira, M, Bountra, C, Edwards, A.M, Arrowsmith, C.M, Structural Genomics Consortium (SGC) | Deposit date: | 2018-02-11 | Release date: | 2018-02-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Identification and Structure-Activity Relationship of HDAC6 Zinc-Finger Ubiquitin Binding Domain Inhibitors. J. Med. Chem., 61, 2018
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5AQK
| Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1, DIMETHYL SULFOXIDE, ... | Authors: | Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M. | Deposit date: | 2015-09-22 | Release date: | 2016-10-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms. Sci Rep, 6, 2016
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7XED
| Crystal Structure of OsCIE1-Ubox and OsUBC8 complex | Descriptor: | U-box domain-containing protein 12, UBC core domain-containing protein | Authors: | Zhang, Y, Yu, C.Z. | Deposit date: | 2022-03-30 | Release date: | 2023-10-04 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Release of a ubiquitin brake activates OsCERK1-triggered immunity in rice. Nature, 629, 2024
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5ORE
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5ON3
| Quaternary complex of mutant T252A of E. coli leucyl-tRNA synthetase with tRNA(leu), leucyl-adenylate analogue, and post-transfer editing analogue of leucine in the aminoacylation conformation | Descriptor: | (2~{S})-~{N}-[(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-2-azanyl-4-methyl-pentanamide, 5'-O-(L-leucylsulfamoyl)adenosine, Leucine--tRNA ligase, ... | Authors: | Palencia, A, Cusack, S. | Deposit date: | 2017-08-02 | Release date: | 2017-11-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Kinetic Origin of Substrate Specificity in Post-Transfer Editing by Leucyl-tRNA Synthetase. J. Mol. Biol., 430, 2018
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3KZD
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5OTC
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3OIL
| Human Carbonic anhydrase II mutant A65S, N67Q (CA IX mimic) bound by 2-Ethylestradiol 3-O-sulfamate | Descriptor: | (14beta,17alpha)-2-ethyl-17-hydroxyestra-1(10),2,4-trien-3-yl sulfamate, Carbonic anhydrase 2, ZINC ION | Authors: | Sippel, K.H, Stander, B.A, Robbins, A.H, Tu, C.K, Agbandje-McKenna, M, Silverman, D.N, Joubert, A.M, McKenna, R. | Deposit date: | 2010-08-19 | Release date: | 2011-07-06 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Characterization of Carbonic Anhydrase Isozyme Specific Inhibition by Sulfamated 2-Ethylestra Compounds LETT.DRUG DES.DISCOVERY, 8, 2011
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4QO4
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5OT9
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260L
| AN ADAPTABLE METAL-BINDING SITE ENGINEERED INTO T4 LYSOZYME | Descriptor: | CHLORIDE ION, NICKEL (II) ION, PROTEIN (LYSOZYME) | Authors: | Wray, J.W, Baase, W.A, Ostheimer, G.J, Matthews, B.W. | Deposit date: | 1999-03-01 | Release date: | 2000-09-11 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Use of a non-rigid region in T4 lysozyme to design an adaptable metal-binding site. Protein Eng., 13, 2000
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3OKV
| Human Carbonic Anhydrase II A65S, N67Q (CA IX mimic) bound with 2-Ethylestrone 3-O-sulfamate | Descriptor: | (9beta)-2-ethyl-17-oxoestra-1(10),2,4-trien-3-yl sulfamate, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Sippel, K.H, Stander, B.A, Robbins, A.H, Tu, C.K, Agbandje-McKenna, M, Silverman, D.N, Joubert, A.M, McKenna, R. | Deposit date: | 2010-08-25 | Release date: | 2011-07-06 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Characterization of Carbonic Anhydrase Isozyme Specific Inhibition by Sulfamated 2-Ethylestra Compounds LETT.DRUG DES.DISCOVERY, 8, 2011
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2OOW
| MIF Bound to a Fluorinated OXIM Derivative | Descriptor: | 3-FLUORO-4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME, GLYCEROL, ISOPROPYL ALCOHOL, ... | Authors: | Crichlow, G.V, Al-Abed, Y, Lolis, E. | Deposit date: | 2007-01-26 | Release date: | 2007-06-05 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Alternative chemical modifications reverse the binding orientation of a pharmacophore scaffold in the active site of macrophage migration inhibitory factor. J.Biol.Chem., 282, 2007
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1SWC
| APO-CORE-STREPTAVIDIN AT PH 4.5 | Descriptor: | STREPTAVIDIN | Authors: | Freitag, S, Le Trong, I, Klumb, L, Stayton, P.S, Stenkamp, R.E. | Deposit date: | 1997-03-04 | Release date: | 1998-03-04 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural studies of the streptavidin binding loop. Protein Sci., 6, 1997
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1SWA
| APO-CORE-STREPTAVIDIN AT PH 4.5 | Descriptor: | STREPTAVIDIN | Authors: | Freitag, S, Le Trong, I, Klumb, L, Stayton, P.S, Stenkamp, R.E. | Deposit date: | 1997-03-02 | Release date: | 1998-03-04 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural studies of the streptavidin binding loop. Protein Sci., 6, 1997
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3OIM
| Human Carbonic anhydrase II bound by 2-Ethylestradiol 3-O-sulfamate | Descriptor: | (14beta,17alpha)-2-ethyl-17-hydroxyestra-1(10),2,4-trien-3-yl sulfamate, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Sippel, K.H, Stander, B.A, Robbins, A.H, Tu, C.K, Agbandje-McKenna, M, Silverman, D.N, Joubert, A.M, McKenna, R. | Deposit date: | 2010-08-19 | Release date: | 2011-07-06 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Characterization of Carbonic Anhydrase Isozyme Specific Inhibition by Sulfamated 2-Ethylestra Compounds LETT.DRUG DES.DISCOVERY, 8, 2011
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3OKU
| Human Carbonic Anhydrase II in complex with 2-Ethylestrone-3-O-sulfamate | Descriptor: | (9beta)-2-ethyl-17-oxoestra-1(10),2,4-trien-3-yl sulfamate, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Sippel, K.H, Stander, B.A, Robbins, A.H, Tu, C.K, Agbandje-McKenna, M, Silverman, D.N, Joubert, A.M, McKenna, R. | Deposit date: | 2010-08-25 | Release date: | 2011-07-06 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Characterization of Carbonic Anhydrase Isozyme Specific Inhibition by Sulfamated 2-Ethylestra Compounds LETT.DRUG DES.DISCOVERY, 8, 2011
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257L
| AN ADAPTABLE METAL-BINDING SITE ENGINEERED INTO T4 LYSOZYME | Descriptor: | 2-HYDROXYETHYL DISULFIDE, CHLORIDE ION, PROTEIN (LYSOZYME) | Authors: | Wray, J.W, Baase, W.A, Ostheimer, G.J, Matthews, B.W. | Deposit date: | 1999-01-05 | Release date: | 2000-09-11 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Use of a non-rigid region in T4 lysozyme to design an adaptable metal-binding site. Protein Eng., 13, 2000
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7M41
| Structure of TIM-3 in complex with N-(4-(8-chloro-2-methyl-5-oxo-5,6-dihydro-[1,2,4]traizolo[1,5-c]quinazolin-9-yl)-3-methylphenyl)-1H-imidazole-2-sulfonamide (compound 38) | Descriptor: | CALCIUM ION, Hepatitis A virus cellular receptor 2, N-{4-[(4S,10aP)-8-chloro-2-methyl-5-oxo-5,6-dihydro[1,2,4]triazolo[1,5-c]quinazolin-9-yl]-3-methylphenyl}-1H-imidazole-2-sulfonamide | Authors: | Rietz, T.A. | Deposit date: | 2021-03-19 | Release date: | 2021-10-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Fragment-Based Discovery of Small Molecules Bound to T-Cell Immunoglobulin and Mucin Domain-Containing Molecule 3 (TIM-3). J.Med.Chem., 64, 2021
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6QKZ
| Full length GluA1/2-gamma8 complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 6-nitro-2,3-bis(oxidanylidene)-1,4-dihydrobenzo[f]quinoxaline-7-sulfonamide, ... | Authors: | Herguedas, B, Garcia-Nafria, J, Greger, I.G. | Deposit date: | 2019-01-30 | Release date: | 2019-03-27 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (6.3 Å) | Cite: | Architecture of the heteromeric GluA1/2 AMPA receptor in complex with the auxiliary subunit TARP gamma 8. Science, 364, 2019
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1FUI
| L-FUCOSE ISOMERASE FROM ESCHERICHIA COLI | Descriptor: | FUCITOL, L-FUCOSE ISOMERASE, MANGANESE (II) ION, ... | Authors: | Seemann, J.E, Schulz, G.E. | Deposit date: | 1997-04-14 | Release date: | 1997-10-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure and mechanism of L-fucose isomerase from Escherichia coli. J.Mol.Biol., 273, 1997
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4TLL
| Crystal structure of GluN1/GluN2B NMDA receptor, structure 1 | Descriptor: | 1-AMINOCYCLOPROPANECARBOXYLIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol, ... | Authors: | Gouaux, E, Lee, C.-H, Lu, W. | Deposit date: | 2014-05-30 | Release date: | 2014-07-02 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (3.59 Å) | Cite: | NMDA receptor structures reveal subunit arrangement and pore architecture. Nature, 511, 2014
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