6FFT
 
 | | Neutron structure of human transthyretin (TTR) S52P mutant in complex with tafamidis at room temperature to 2A resolution (quasi-Laue) | | Descriptor: | 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid, Transthyretin | | Authors: | Yee, A.W, Moulin, M, Blakeley, M.P, Haertlein, M, Mitchell, E.P, Forsyth, V.T. | | Deposit date: | 2018-01-09 | | Release date: | 2019-01-02 | | Last modified: | 2024-05-01 | | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | | Cite: | A molecular mechanism for transthyretin amyloidogenesis.
Nat Commun, 10, 2019
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8H5A
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1HWY
 | | BOVINE GLUTAMATE DEHYDROGENASE COMPLEXED WITH NAD AND 2-OXOGLUTARATE | | Descriptor: | 2-OXOGLUTARIC ACID, GLUTAMATE DEHYDROGENASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Smith, T.J, Peterson, P.E, Schmidt, T, Fang, J, Stanley, C.A. | | Deposit date: | 2001-01-10 | | Release date: | 2001-01-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structures of bovine glutamate dehydrogenase complexes elucidate the mechanism of purine regulation.
J.Mol.Biol., 307, 2001
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6Q3B
 | | CDK2 in complex with FragLite2 | | Descriptor: | 4-IODOPYRAZOLE, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-04 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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8H58
 | | Crystal structure of YhaJ effector binding domain | | Descriptor: | HTH-type transcriptional regulator YhaJ, SODIUM ION | | Authors: | Kim, M, Ryu, S.E. | | Deposit date: | 2022-10-12 | | Release date: | 2023-10-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.639 Å) | | Cite: | Structural basis of transcription factor YhaJ for DNT detection.
Iscience, 26, 2023
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1C17
 | | A1C12 SUBCOMPLEX OF F1FO ATP SYNTHASE | | Descriptor: | ATP SYNTHASE SUBUNIT A, ATP SYNTHASE SUBUNIT C | | Authors: | Rastogi, V.K, Girvin, M.E. | | Deposit date: | 1999-07-20 | | Release date: | 1999-11-24 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Structural changes linked to proton translocation by subunit c of the ATP synthase.
Nature, 402, 1999
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6Q49
 | | CDK2 in complex with FragLite6 | | Descriptor: | 4-bromanyl-1~{H}-pyridin-2-one, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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2UZL
 | | Crystal structure of human CDK2 complexed with a thiazolidinone inhibitor | | Descriptor: | 4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}-2-(TRIFLUOROMETHYL)BENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2 | | Authors: | Richardson, C.M, Dokurno, P, Murray, J.B, Surgenor, A.E. | | Deposit date: | 2007-04-30 | | Release date: | 2007-06-26 | | Last modified: | 2019-04-03 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of a Potent Cdk2 Inhibitor with a Novel Binding Mode, Using Virtual Screening and Initial, Structure-Guided Lead Scoping.
Bioorg.Med.Chem.Lett., 17, 2007
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6Q4G
 | | CDK2 in complex with FragLite37 | | Descriptor: | 2-[3-(2-azanyl-9~{H}-purin-6-yl)phenyl]ethanoic acid, Cyclin-dependent kinase 2 | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (0.98 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6SZM
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2009 | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl]piperazine, AMMONIUM ION, ... | | Authors: | Adamson, R.J, Williams, E.P, Smil, D, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2019-10-02 | | Release date: | 2019-10-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Leveraging an Open Science Drug Discovery Model to Develop CNS-Penetrant ALK2 Inhibitors for the Treatment of Diffuse Intrinsic Pontine Glioma.
J.Med.Chem., 63, 2020
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6PZ0
 | | Crystal structure of oxidized iodotyrosine deiodinase (IYD) bound to FMN and L-Tyrosine | | Descriptor: | CHLORIDE ION, FLAVIN MONONUCLEOTIDE, TYROSINE, ... | | Authors: | Sun, Z, Kavran, J.M, Rokita, S.E. | | Deposit date: | 2019-07-31 | | Release date: | 2021-02-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The minimal structure for iodotyrosine deiodinase function is defined by an outlier protein from the thermophilic bacterium Thermotoga neapolitana.
J.Biol.Chem., 297, 2021
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1PJQ
 | | Structure and function of CysG, the multifunctional methyltransferase/dehydrogenase/ferrochelatase for siroheme synthesis | | Descriptor: | ACETATE ION, S-ADENOSYL-L-HOMOCYSTEINE, Siroheme synthase, ... | | Authors: | Stroupe, M.E, Leech, H.K, Daniels, D.S, Warren, M.J, Getzoff, E.D. | | Deposit date: | 2003-06-03 | | Release date: | 2003-12-02 | | Last modified: | 2014-11-12 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | CysG structure reveals tetrapyrrole-binding features and novel regulation of siroheme biosynthesis.
Nat.Struct.Biol., 10, 2003
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6BDX
 | | 4-hydroxy tetrahydrodipicolinate reductase from Neisseria gonorrhoeae | | Descriptor: | 4-hydroxy-tetrahydrodipicolinate reductase, SULFATE ION | | Authors: | Pote, S.S, Pye, S.E, Sheahan, T.E, Chruszcz, M. | | Deposit date: | 2017-10-24 | | Release date: | 2018-08-29 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | 4-Hydroxy-tetrahydrodipicolinate reductase from Neisseria gonorrhoeae - structure and interactions with coenzymes and substrate analog.
Biochem. Biophys. Res. Commun., 503, 2018
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8B8I
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7U32
 | | MVV cleaved synaptic complex (CSC) intasome at 3.4 A resolution | | Descriptor: | CALCIUM ION, DNA EV272, DNA EV273, ... | | Authors: | Shan, Z, Pye, V.E, Cherepanov, P, Lyumkis, D. | | Deposit date: | 2022-02-25 | | Release date: | 2022-05-11 | | Last modified: | 2024-02-21 | | Method: | ELECTRON MICROSCOPY (3.46 Å) | | Cite: | Multivalent interactions essential for lentiviral integrase function.
Nat Commun, 13, 2022
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2N2A
 | | Spatial structure of HER2/ErbB2 dimeric transmembrane domain in the presence of cytoplasmic juxtamembrane domains | | Descriptor: | Receptor tyrosine-protein kinase erbB-2 | | Authors: | Bragin, P.E, Mineev, K.S, Bocharov, E, Bocharova, O, Arseniev, A. | | Deposit date: | 2015-05-05 | | Release date: | 2016-02-24 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | HER2 Transmembrane Domain Dimerization Coupled with Self-Association of Membrane-Embedded Cytoplasmic Juxtamembrane Regions.
J.Mol.Biol., 428, 2016
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2VB5
 | | Solution structure of W60G mutant of human beta2-microglobulin | | Descriptor: | BETA-2-MICROGLOBULIN | | Authors: | Esposito, G, Corazza, A, Rennella, E, Gumral, D, Mimmi, M.C, Fogolari, F, Viglino, P, Raimondi, S, Giorgetti, S, Bolognesi, B, Merlini, G, Stoppini, M, Bellotti, V. | | Deposit date: | 2007-09-06 | | Release date: | 2007-09-25 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | The Controlling Roles of Trp60 and Trp95 in Beta2-Microglobulin Function, Folding and Amyloid Aggregation Properties.
J.Mol.Biol., 378, 2008
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8HCJ
 | | Structure of GH43 family enzyme, Xylan 1, 4 Beta- xylosidase from pseudopedobacter saltans | | Descriptor: | CALCIUM ION, Xylan 1,4-beta-xylosidase | | Authors: | Vishwakarma, P, Sachdeva, E, Goyal, A, Ethayathulla, A.S, Das, U, Kaur, P. | | Deposit date: | 2022-11-01 | | Release date: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.566 Å) | | Cite: | Structure of GH43 family enzyme, Xylan 1, 4 Beta- xylosidase from pseudopedobacter saltans
To Be Published
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2UYN
 | | Crystal structure of E. coli TdcF with bound 2-ketobutyrate | | Descriptor: | 2-KETOBUTYRIC ACID, PROTEIN TDCF | | Authors: | Burman, J.D, Stevenson, C.E.M, Sawers, R.G, Lawson, D.M. | | Deposit date: | 2007-04-11 | | Release date: | 2007-05-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The Crystal Structure of Escherichia Coli Tdcf, a Member of the Highly Conserved Yjgf/Yer057C/Uk114 Family.
Bmc Struct.Biol., 7, 2007
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6Q48
 | | CDK2 in complex with FragLite7 | | Descriptor: | 4-iodanyl-3~{H}-pyridin-2-one, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.03 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6Q4H
 | | CDK2 in complex with FragLite36 | | Descriptor: | 2-[3-[(2-azanyl-9~{H}-purin-6-yl)oxy]phenyl]ethanoic acid, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE | | Authors: | Wood, D.J, Martin, M.P, Noble, M.E.M. | | Deposit date: | 2018-12-05 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
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6QE6
 | | Structure of M. capricolum TrmK in complex with the natural cofactor product S-adenosyl-homocysteine (SAH) | | Descriptor: | S-ADENOSYL-L-HOMOCYSTEINE, tRNA (Adenine(22)-N(1))-methyltransferase | | Authors: | Oerum, S, Catala, M, Atdjian, C, Brachet, F, Ponchon, L, Barraud, P, Iannazzo, L, Droogmans, L, Braud, E, Etheve-Quelquejeu, M, Tisne, C. | | Deposit date: | 2019-01-04 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Bisubstrate analogues as structural tools to investigate m6A methyltransferase active sites.
Rna Biol., 16, 2019
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6F9U
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2VCJ
 | | 4,5 Diaryl Isoxazole Hsp90 Chaperone Inhibitors: Potential Therapeutic Agents for the Treatment of Cancer | | Descriptor: | 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Brough, P.A, Aherne, W, Barril, X, Borgognoni, J, Boxal, K, Cansfield, J.E, Cheung, K.M, Collins, I, Davies, N.G.M, Drysdale, M.J, Dymock, B, Eccles, S.A, Finch, H, Fink, A, Hayes, A, Howes, R, Hubbard, R.E, James, K, Jordan, A.M, Lockie, A, Martins, V, Massey, A, Matthews, T.P, McDonald, E, Northfield, C.J, Pearl, L.H, Prodromou, C, Ray, S, Raynaud, F.I, Roughley, S.D, Sharp, S.Y, Surgenor, A, Walmsley, D.L, Webb, P, Wood, M, Workman, P, Wright, L. | | Deposit date: | 2007-09-24 | | Release date: | 2007-12-11 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 4,5-diarylisoxazole Hsp90 chaperone inhibitors: potential therapeutic agents for the treatment of cancer.
J. Med. Chem., 51, 2008
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6T2P
 | | Prominent members of the human gut microbiota express endo-acting O-glycanases to initiate mucin breakdown | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Glycosyl hydrolase family 16 | | Authors: | Crouch, L.I, Liberato, M.V, Ubranowicz, P.A, Basle, A, Lamb, C.A, Cooke, K, Doona, M, Needham, S, Brady, R.R, Berrington, J.E, Madubic, K, Chater, P, Zhang, F, Linhardt, R.J, Spence, D.I.R, Bolam, D.N. | | Deposit date: | 2019-10-09 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Prominent members of the human gut microbiota express endo-acting O-glycanases to initiate mucin breakdown.
Nat Commun, 11, 2020
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