5QCU
 
 | | Crystal structure of BACE complex with BMC022 | | Descriptor: | (2R,4S)-N-butyl-4-[(5S,8S,10R)-5,10-dimethyl-3,3,6-trioxo-3lambda~6~-thia-7-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-8-yl]-4-hydroxy-2-methylbutanamide, 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: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (1.951 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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5QD6
 | | Crystal structure of BACE complex with BMC004 | | Descriptor: | (3S,14R,16S)-16-[1,1-dihydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione, 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: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.51 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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5QD1
 | | Crystal structure of BACE complex with BMC011 | | Descriptor: | (10S,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-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: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.4 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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5QCT
 | | Crystal structure of BACE complex with BMC001 | | Descriptor: | (2R,4S)-N-butyl-4-[(4S,6R)-16-ethoxy-12-ethyl-6-methyl-2,13-dioxo-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-trien-4-yl]-4-hydroxy-2-methylbutanamide, Beta-secretase 1, PHOSPHATE ION | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.05 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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3WR5
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3ZCU
 | | Rabbit muscle glycogen phosphorylase b in complex with N-(pyridyl-2- carbonyl)-N-beta-D-glucopyranosyl urea determined at 2.05 A resolution | | Descriptor: | GLYCOGEN PHOSPHORYLASE, MUSCLE FORM, N-[(pyridin-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine, ... | | Authors: | Chrysina, E.D, Nagy, V, Felfoldi, N, Konya, B, Telepo, K, Praly, J.P, Docsa, T, Gergely, P, Alexacou, K.M, Hayes, J.M, Konstantakaki, M, Kardakaris, R, Leonidas, D.D, Zographos, S.E, Oikonomakos, N.G, Somsak, L. | | Deposit date: | 2012-11-21 | | Release date: | 2013-12-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Synthesis, Kinetic, Computational and Crystallographic Evaluation of N-Acyl-N-Beta-D- Glucopyranosyl)Ureas, Nanomolar Glucose Analogue Inhibitors of Glycogen Phosphorylase, Potential Antidiabetic Agents
To be Published
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3ZCP
 | | Rabbit muscle glycogen phosphorylase b in complex with N- cyclohexancarbonyl-N-beta-D-glucopyranosyl urea determined at 1.83 A resolution | | Descriptor: | GLYCOGEN PHOSPHORYLASE, MUSCLE FORM, N-[(cyclohexylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine, ... | | Authors: | Chrysina, E.D, Nagy, V, Felfoldi, N, Konya, B, Telepo, K, Praly, J.P, Docsa, T, Gergely, P, Alexacou, K.M, Hayes, J.M, Konstantakaki, M, Kardakaris, R, Leonidas, D.D, Zographos, S.E, Oikonomakos, N.G, Somsak, L. | | Deposit date: | 2012-11-21 | | Release date: | 2013-12-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Synthesis, Kinetic, Computational and Crystallographic Evaluation of N-Acyl-N-Beta-D- Glucopyranosyl)Ureas, Nanomolar Glucose Analogue Inhibitors of Glycogen Phosphorylase, Potential Antidiabetic Agents
To be Published
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3ZJ2
 | | Structure of Nab2p tandem zinc finger 34 | | Descriptor: | NUCLEAR POLYADENYLATED RNA-BINDING PROTEIN NAB2, ZINC ION | | Authors: | Martinez-Lumbreras, S, Santiveri, C.M, Mirassou, Y, Zorrilla, S, Perez-Canadillas, J.M. | | Deposit date: | 2013-01-16 | | Release date: | 2013-09-11 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Two Singular Types of Ccch Tandem Zinc Finger in Nab2P Contribute to Polyadenosine RNA Recognition.
Structure, 21, 2013
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3ZGQ
 | | Crystal structure of human interferon-induced protein IFIT5 | | Descriptor: | DI(HYDROXYETHYL)ETHER, INTERFERON-INDUCED PROTEIN WITH TETRATRICOPEPTIDE REPEATS 5 | | Authors: | Katibah, G.E, Lee, H.J, Huizar, J.P, Vogan, J.M, Alber, T, Collins, K. | | Deposit date: | 2012-12-19 | | Release date: | 2013-01-23 | | Last modified: | 2013-03-06 | | Method: | X-RAY DIFFRACTION (2.203 Å) | | Cite: | TRNA Binding, Structure, and Localization of the Human Interferon-Induced Protein Ifit5.
Mol.Cell, 49, 2013
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3ZOT
 | | Structure of E.coli rhomboid protease GlpG in complex with monobactam L29 (data set 2) | | Descriptor: | CHLORIDE ION, RHOMBOID PROTEASE GLPG, nonyl beta-D-glucopyranoside, ... | | Authors: | Vinothkumar, K.R, Pierrat, O.A, Large, J.M, Freeman, M. | | Deposit date: | 2013-02-24 | | Release date: | 2013-05-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.399 Å) | | Cite: | Structure of Rhomboid Protease in Complex with Beta-Lactam Inhibitors Defines the S2' Cavity.
Structure, 21, 2013
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3ZN5
 | | VP16, a capsid protein of bacteriophage P23-77 (VP16-virus-derived) | | Descriptor: | CHLORIDE ION, VP16 | | Authors: | Rissanen, I, Grimes, J.M, Pawlowski, A, Mantynen, S, Harlos, K, Bamford, J.K.H, Stuart, D.I. | | Deposit date: | 2013-02-13 | | Release date: | 2013-05-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Bacteriophage P23-77 Capsid Protein Structures Reveal the Archetype of an Ancient Branch from a Major Virus Lineage.
Structure, 21, 2013
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3ZJ1
 | | Structure of Nab2p tandem zinc finger 12 | | Descriptor: | NUCLEAR POLYADENYLATED RNA-BINDING PROTEIN NAB2, ZINC ION | | Authors: | Martinez-Lumbreras, S, Santiveri, C.M, Mirassou, Y, Zorrilla, S, Perez-Canadillas, J.M. | | Deposit date: | 2013-01-16 | | Release date: | 2013-09-11 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Two Singular Types of Ccch Tandem Zinc Finger in Nab2P Contribute to Polyadenosine RNA Recognition.
Structure, 21, 2013
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3ZMH
 | | Structure of E.coli rhomboid protease GlpG in complex with monobactam L62 | | Descriptor: | CHLORIDE ION, CYCLOPENTYL 2-OXO-4-PHENYLAZETIDINE-1-CARBOXYLATE, RHOMBOID PROTEASE GLPG, ... | | Authors: | Vinothkumar, K.R, Pierrat, O.A, Large, J.M, Freeman, M. | | Deposit date: | 2013-02-11 | | Release date: | 2013-05-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of rhomboid protease in complex with beta-lactam inhibitors defines the S2' cavity.
Structure, 21, 2013
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5QCZ
 | | Crystal structure of BACE complex with BMC015 | | Descriptor: | (4S)-4-{(S)-hydroxy[(3R,6R)-6-(methoxymethyl)morpholin-3-yl]methyl}-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[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: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.3 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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5QCR
 | | Crystal structure of BACE complex with BMC026 | | Descriptor: | 2-(butylamino)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-methoxypyridine-4-carboxamide, Beta-secretase 1, SULFATE ION | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.2 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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3ZMO
 | | VP16, a capsid protein of bacteriophage P23-77 (VP16-type-1) | | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, SODIUM ION, ... | | Authors: | Rissanen, I, Grimes, J.M, Pawlowski, A, Mantynen, S, Harlos, K, Bamford, J.K.H, Stuart, D.I. | | Deposit date: | 2013-02-11 | | Release date: | 2013-05-15 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Bacteriophage P23-77 Capsid Protein Structures Reveal the Archetype of an Ancient Branch from a Major Virus Lineage.
Structure, 21, 2013
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3ZT9
 | | The bacterial stressosome: a modular system that has been adapted to control secondary messenger signaling | | Descriptor: | DI(HYDROXYETHYL)ETHER, MANGANESE (II) ION, SERINE PHOSPHATASE | | Authors: | Quin, M.B, Berrisford, J.M, Newman, J.A, Basle, A, Lewis, R.J, Marles-Wright, J. | | Deposit date: | 2011-07-06 | | Release date: | 2012-02-22 | | Last modified: | 2018-10-24 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | The Bacterial Stressosome: A Modular System that Has Been Adapted to Control Secondary Messenger Signaling.
Structure, 20, 2012
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3ZUE
 | | Rabbit Hemorrhagic Disease Virus (RHDV)capsid protein | | Descriptor: | CAPSID STRUCTURAL PROTEIN VP60 | | Authors: | Luque, D, Gonzalez, J.M, Gomez-Blanco, J, Marabini, R, Chichon, J, Mena, I, Angulo, I, Carrascosa, J.L, Verdaguer, N, Trus, B.L, Barcena, J, Caston, J.R. | | Deposit date: | 2011-07-18 | | Release date: | 2012-05-23 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (10.3 Å) | | Cite: | Epitope Insertion at the N-Terminal Molecular Switch of the Rabbit Hemorrhagic Disease Virus T=3 Capsid Protein Leads to Larger T=4 Capsids.
J.Virol., 86, 2012
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3ZMJ
 | | Structure of E.coli rhomboid protease GlpG in complex with monobactam L61 | | Descriptor: | 2-methylpropyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]carbamate, CHLORIDE ION, RHOMBOID PROTEASE GLPG, ... | | Authors: | Vinothkumar, K.R, Pierrat, O, Large, J.M, Freeman, M. | | Deposit date: | 2013-02-11 | | Release date: | 2013-05-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of Rhomboid Protease in Complex with Beta-Lactam Inhibitors Defines the S2' Cavity.
Structure, 21, 2013
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5QCV
 | | Crystal structure of BACE complex with BMC023 | | Descriptor: | (10S,13S)-13-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-8,11-dione, 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: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.25 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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3ZED
 | | X-ray structure of the birnavirus VP1-VP3 complex | | Descriptor: | CAPSID PROTEIN VP3, GLYCEROL, POTASSIUM ION, ... | | Authors: | Bahar, M.W, Sarin, L.P, Graham, S.C, Pang, J, Bamford, D.H, Stuart, D.I, Grimes, J.M. | | Deposit date: | 2012-12-04 | | Release date: | 2013-01-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of a Vp1-Vp3 Complex Suggests How Birnaviruses Package the Vp1 Polymerase.
J.Virol., 87, 2013
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3ZHC
 | | Structure of the phytase from Citrobacter braakii at 2.3 angstrom resolution. | | Descriptor: | CHLORIDE ION, FORMIC ACID, PHYTASE | | Authors: | Wilson, K.S, Ariza, A, Sanchez-Romero, I, Skjot, M, Vind, J, DeMaria, L, Skov, L.K, Sanchez-Ruiz, J.M. | | Deposit date: | 2012-12-20 | | Release date: | 2013-08-28 | | Last modified: | 2017-08-09 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Mechanism of Protein Kinetic Stabilization by Engineered Disulfide Crosslinks
Plos One, 8, 2013
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5QD0
 | | Crystal structure of BACE complex withBMC006 | | Descriptor: | (5S,8S,10R)-8-[(1R)-1-hydroxy-2-{[(5-propyl-1H-pyrazol-3-yl)methyl]amino}ethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione, 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: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.6 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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3ZMI
 | | Structure of E.coli rhomboid protease GlpG in complex with monobactam L29 | | Descriptor: | RHOMBOID PROTEASE GLPG, nonyl beta-D-glucopyranoside, phenyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]carbamate | | Authors: | Vinothkumar, K.R, Pierrat, O.A, Large, J.M, Freeman, M. | | Deposit date: | 2013-02-11 | | Release date: | 2013-05-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of Rhomboid Protease in Complex with Beta-Lactam Inhibitors Defines the S2' Cavity.
Structure, 21, 2013
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4A8F
 | | Non-Catalytic Ions Direct the RNA-Dependent RNA Polymerase of Bacterial dsRNA virus phi6 from De Novo Initiation to Elongation | | Descriptor: | 5'-D(*DAP*GP*CP*GP)-3', ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Wright, S, Poranen, M.M, Bamford, D.H, Stuart, D.I, Grimes, J.M. | | Deposit date: | 2011-11-21 | | Release date: | 2012-07-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Noncatalytic Ions Direct the RNA-Dependent RNA Polymerase of Bacterial Double-Stranded RNA Virus Phi6 from De Novo Initiation to Elongation.
J.Virol., 86, 2012
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