2J7U
 
 | | Dengue virus NS5 RNA dependent RNA polymerase domain | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, RNA DEPENDENT RNA POLYMERASE, ... | | Authors: | Yap, T.L, Xu, T, Chen, Y.L, Malet, H, Egloff, M.P, Canard, B, Vasudevan, S.G, Lescar, J. | | Deposit date: | 2006-10-17 | | Release date: | 2007-03-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal Structure of the Dengue Virus RNA- Dependent RNA Polymerase Catalytic Domain at 1.85 Angstrom Resolution.
J.Virol., 81, 2007
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3LIZ
 | | crystal structure of bla g 2 complexed with Fab 4C3 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4C3 monoclonal antibody Heavy Chain, ... | | Authors: | Li, M, Gustchina, A, Glesner, J, Wunschmann, S, Pomes, A, Wlodawer, A. | | Deposit date: | 2010-01-25 | | Release date: | 2010-12-15 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Mechanisms of allergen-antibody interaction of cockroach allergen Bla g 2 with monoclonal antibodies that inhibit IgE antibody binding.
Plos One, 6, 2011
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5QDC
 | | Crystal structure of BACE complex with BMC019 hydrolyzed | | Descriptor: | (4S)-4-[(1R)-1,2-dihydroxyethyl]-N,N-dimethyl-2-oxo-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaene-19-carboxamide, Beta-secretase 1, GLYCEROL | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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7XOI
 | | Aspergillus sojae alpha-glucosidase AsojAgdL in complex with trehalose | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, SODIUM ION, ... | | Authors: | Tonozuka, T. | | Deposit date: | 2022-05-01 | | Release date: | 2022-06-15 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis for proteolytic processing of Aspergillus sojae alpha-glucosidase L with strong transglucosylation activity.
J.Struct.Biol., 214, 2022
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6KBY
 | | Crystal structure of a class C beta lactamase in complex with AMP | | Descriptor: | ADENOSINE MONOPHOSPHATE, Beta-lactamase | | Authors: | Bae, D.W, Jung, Y.E, An, Y.J, Na, J.H, Cha, S.S. | | Deposit date: | 2019-06-26 | | Release date: | 2019-10-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.097 Å) | | Cite: | Structural Insights into Catalytic Relevances of Substrate Poses in ACC-1.
Antimicrob.Agents Chemother., 63, 2019
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9KTZ
 | | Cryo-EM structure of the TIA-1 prion-like domain amyloid fibril, G355R | | Descriptor: | Cytotoxic granule associated RNA binding protein TIA1 | | Authors: | Inaoka, D, Miyata, T, Makino, F, Ohtani, Y, Ekari, M, Kobayashi, R, Imamura, K, Sakamoto, E, Kodama, S.T, Yoshida, N, Kato, T, Namba, K, Tochio, H, Sekiyama, N. | | Deposit date: | 2024-12-03 | | Release date: | 2025-12-03 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | TIA-1 PLD amyloid fibril formation is suppressed by the ALS-associated mutation
To Be Published
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5QD2
 | | Crystal structure of BACE complex with BMC017 | | Descriptor: | (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-19-(methoxymethyl)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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5QFV
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000491a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-[(1S,2S,3S,4R)-3-hydroxy-1,2,3,4-tetrahydro-1,4-epoxynaphthalen-2-yl]cyclobutanecarboxamide, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | Deposit date: | 2018-08-30 | | Release date: | 2018-10-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.641 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QGA
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000540a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[(4R)-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetamide, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | Deposit date: | 2018-08-30 | | Release date: | 2018-10-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.653 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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1W51
 | | BACE (Beta Secretase) in complex with a nanomolar non-peptidic inhibitor | | Descriptor: | 3-[({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}AMINO)(HYDROXY)METHYL]-N,N-DIPROPYLBENZAMIDE, BETA-SECRETASE 1, IODIDE ION | | Authors: | Patel, S, Vuillard, L, Cleasby, A, Murray, C.W, Yon, J. | | Deposit date: | 2004-08-04 | | Release date: | 2004-09-23 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Apo and Inhibitor Complex Structures of Bace (Beta-Secretase)
J.Mol.Biol., 343, 2004
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5QGC
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000650a | | Descriptor: | (6aS,12aR)-3-methoxy-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | Deposit date: | 2018-08-30 | | Release date: | 2018-10-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.586 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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2I8A
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4IO0
 | | Crystal structure of F128A mutant of an epoxide hydrolase from Bacillus megaterium complexed with its product (R)-3-[1]naphthyloxy-propane-1,2-diol | | Descriptor: | (2R)-3-(naphthalen-1-yloxy)propane-1,2-diol, SULFATE ION, Soluble epoxide hydrolase | | Authors: | Kong, X.D, Zhou, J.H, Xu, J.H. | | Deposit date: | 2013-01-07 | | Release date: | 2014-02-12 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Engineering of an epoxide hydrolase for efficient bioresolution of bulky pharmaco substrates.
Proc.Natl.Acad.Sci.USA, 111, 2014
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7E3D
 | | Crystal structure of human acetylcholinesterase | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, Acetylcholinesterase | | Authors: | Dileep, K.V, Ihara, K, Mishima-Tsumagari, C, Kukimoto-Niino, M, Yonemochi, M, Hanada, K, Shirouzu, M, Zhang, K.Y.J. | | Deposit date: | 2021-02-08 | | Release date: | 2022-02-16 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of human acetylcholinesterase in complex with tacrine: Implications for drug discovery
Int.J.Biol.Macromol., 210, 2022
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7XMB
 | | Crystal structure of Bovine heart cytochrome c oxidase, the structure complexed with an allosteric inhibitor T113 | | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | | Authors: | Nishida, Y, Shinzawa-Itoh, K, Mizuno, N, Kumasaka, T, Yoshikawa, S, Tsukihara, T, Shintani, Y, Takashima, S. | | Deposit date: | 2022-04-25 | | Release date: | 2022-12-21 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Identifying antibiotics based on structural differences in the conserved allostery from mitochondrial heme-copper oxidases.
Nat Commun, 13, 2022
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3A2H
 | | Crystal structure of the rat vitamin D receptor ligand binding domain complexed with TEI-9647 and a synthetic peptide containing the NR2 box of DRIP 205 | | Descriptor: | (1S,3R,5Z,7E,20S,23S)-1,3-dihydroxy-23,26-epoxy-9,10-secocholesta-5,7,10,25(27)-tetraen-26-one, Mediator of RNA polymerase II transcription subunit 1 peptide, Vitamin D3 receptor | | Authors: | Kakuda, S, Takimoto-Kamimura, M. | | Deposit date: | 2009-05-20 | | Release date: | 2010-05-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis of the histidine-mediated vitamin D receptor agonistic and antagonistic mechanisms of (23S)-25-dehydro-1alpha-hydroxyvitamin D(3)-26,23-lactone
Acta Crystallogr.,Sect.D, 66, 2010
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3A2L
 | | Crystal structure of DBJA (mutant dbja delta) | | Descriptor: | CHLORIDE ION, GLYCEROL, Haloalkane dehalogenase, ... | | Authors: | Sato, Y, Senda, T. | | Deposit date: | 2009-05-23 | | Release date: | 2010-05-26 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Enantioselectivity of haloalkane dehalogenases and its modulation by surface loop engineering
Angew.Chem.Int.Ed.Engl., 49, 2010
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5QDA
 | | Crystal structure of BACE complex with BMC013 | | Descriptor: | (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaen-2-one, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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3PTM
 | | The crystal structure of rice (Oryza sativa L.) Os4BGlu12 with 2-fluoroglucopyranoside | | Descriptor: | 2-deoxy-2-fluoro-alpha-D-glucopyranose, Beta-glucosidase Os4BGlu12, GLYCEROL, ... | | Authors: | Sansenya, S, Opassiri, R, Kuaprasert, B, Chen, C.J, Ketudat Cairns, J.R. | | Deposit date: | 2010-12-03 | | Release date: | 2011-05-18 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The crystal structure of rice (Oryza sativa L.) Os4BGlu12, an oligosaccharide and tuberonic acid glucoside-hydrolyzing beta-glucosidase with significant thioglucohydrolase activity
Arch.Biochem.Biophys., 510, 2011
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5TA5
 | | Crystal structure of BuGH86wt in complex with neoagarooctaose | | Descriptor: | 1,2-ETHANEDIOL, 3,6-anhydro-alpha-L-galactopyranose-(1-3)-beta-D-galactopyranose, CALCIUM ION, ... | | Authors: | Pluvinage, B, Boraston, A.B. | | Deposit date: | 2016-09-09 | | Release date: | 2017-09-13 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Molecular basis of an agarose metabolic pathway acquired by a human intestinal symbiont.
Nat Commun, 9, 2018
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1QHV
 | | HUMAN ADENOVIRUS SEROTYPE 2 FIBRE HEAD | | Descriptor: | PROTEIN (ADENOVIRUS FIBRE), SULFATE ION | | Authors: | Van Raaij, M.J, Louis, N, Chroboczek, J, Cusack, S. | | Deposit date: | 1999-05-28 | | Release date: | 1999-09-29 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Structure of the human adenovirus serotype 2 fiber head domain at 1.5 A resolution.
Virology, 262, 1999
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1QC5
 | | I Domain from Integrin Alpha1-Beta1 | | Descriptor: | MAGNESIUM ION, PROTEIN (ALPHA1 BETA1 INTEGRIN) | | Authors: | Deivanayagam, C.C, Narayana, S.V. | | Deposit date: | 1999-05-17 | | Release date: | 2000-05-17 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Trench-shaped binding sites promote multiple classes of interactions between collagen and the adherence receptors, alpha(1)beta(1) integrin and Staphylococcus aureus cna MSCRAMM.
J.Biol.Chem., 274, 1999
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2DDQ
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2AJY
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5QDD
 | | Crystal structure of BACE complex with BMC020 hydrolyzed | | Descriptor: | (10R,12S)-12-[(1R)-1,2-dihydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide, Beta-secretase 1, GLYCEROL | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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