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5FUC
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BU of 5fuc by Molmil
Biophysical and cellular characterisation of a junctional epitope antibody that locks IL-6 and gp80 together in a stable complex: implications for new therapeutic strategies
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, INTERLEUKIN-6, INTERLEUKIN-6 RECEPTOR SUBUNIT ALPHA, ...
Authors:Adams, R, Griffin, R, Doyle, C, Ettorre, A.
Deposit date:2016-01-25
Release date:2017-01-25
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of a junctional epitope antibody that stabilizes IL-6 and gp80 protein:protein interaction and modulates its downstream signaling.
Sci Rep, 7, 2017
2M2D
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BU of 2m2d by Molmil
Human programmed cell death 1 receptor
Descriptor: Programmed cell death protein 1
Authors:Veverka, V, Cheng, X, Waters, L.C, Muskett, F.W, Morgan, S, Lesley, A, Griffiths, M, Stubberfield, C, Griffin, R, Henry, A.J, Robinson, M.K, Jansson, A, Ladbury, J.E, Ikemizu, S, Davis, S.J, Carr, M.D.
Deposit date:2012-12-18
Release date:2013-02-27
Last modified:2013-05-15
Method:SOLUTION NMR
Cite:Structure and interactions of the human programmed cell death 1 receptor.
J.Biol.Chem., 288, 2013
7KW1
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BU of 7kw1 by Molmil
Structure of hSTING in complex with novel carbocyclic pyrimidine CDN-3
Descriptor: (2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)oxy]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein
Authors:Skene, R.
Deposit date:2020-11-29
Release date:2021-06-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Identification of Novel Carbocyclic Pyrimidine Cyclic Dinucleotide STING Agonists for Antitumor Immunotherapy Using Systemic Intravenous Route.
J.Med.Chem., 64, 2021
7KVX
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BU of 7kvx by Molmil
Structure of hSTING in complex with novel carbocyclic pyrimidine CDN 1
Descriptor: (2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)amino]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein
Authors:Skene, R.
Deposit date:2020-11-29
Release date:2021-06-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Identification of Novel Carbocyclic Pyrimidine Cyclic Dinucleotide STING Agonists for Antitumor Immunotherapy Using Systemic Intravenous Route.
J.Med.Chem., 64, 2021
7UBC
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BU of 7ubc by Molmil
Solution NMR structure of 9-residue Rosetta-designed cyclic peptide D9.16 in d6-DMSO with cis/trans switching
Descriptor: Cyclic peptide D9.16 DPR-MAA-ALA-DVA-MLE-LEU-LEU-PRO-DLE
Authors:Ramelot, T.A, Tejero, R, Monteltione, G.T.
Deposit date:2022-03-14
Release date:2022-09-14
Last modified:2022-09-28
Method:SOLUTION NMR
Cite:Accurate de novo design of membrane-traversing macrocycles.
Cell, 185, 2022
7UBI
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BU of 7ubi by Molmil
Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in CDCl3 with cis/trans switching (TT conformation, 47%)
Descriptor: Cyclic peptide D8.21 DVA-MLE-DPR-LEU-DVA-MLE-DPR-LEU
Authors:Ramelot, T.A, Tejero, R, Montelione, G.T.
Deposit date:2022-03-14
Release date:2022-09-14
Last modified:2022-09-28
Method:SOLUTION NMR
Cite:Accurate de novo design of membrane-traversing macrocycles.
Cell, 185, 2022
7UBG
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BU of 7ubg by Molmil
Solution NMR structure of 9-residue Rosetta-designed cyclic peptide D9.16 in CDCl3 with cis/trans switching (A-TT conformation)
Descriptor: Cyclic peptide D9.16 DPR-MAA-ALA-DVA-MLE-LEU-LEU-PRO-DLE
Authors:Ramelot, T.A, Tejero, R, Montelione, G.T.
Deposit date:2022-03-14
Release date:2022-09-14
Last modified:2022-09-28
Method:SOLUTION NMR
Cite:Accurate de novo design of membrane-traversing macrocycles.
Cell, 185, 2022
7UBD
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BU of 7ubd by Molmil
Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.31 in d6-DMSO with cis/trans switching (A-CC conformation)
Descriptor: Cyclic peptide D8.31 DAL-DPR-MLU-DVA-DAL-DPR-MLU-DVA
Authors:Ramelot, T.A, Tejero, R, Montelione, G.T.
Deposit date:2022-03-14
Release date:2022-09-14
Last modified:2022-09-28
Method:SOLUTION NMR
Cite:Accurate de novo design of membrane-traversing macrocycles.
Cell, 185, 2022
7UBF
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BU of 7ubf by Molmil
Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in 50% d6-DMSO and 50% water with cis/trans switching (CC conformation, 50%)
Descriptor: Cyclic peptide D8.21 DVA-MLE-DPR-LEU-DVA-MLE-DPR-LEU
Authors:Ramelot, T.A, Tejero, R, Montelione, G.T.
Deposit date:2022-03-14
Release date:2022-09-14
Last modified:2022-09-28
Method:SOLUTION NMR
Cite:Accurate de novo design of membrane-traversing macrocycles.
Cell, 185, 2022
7UBH
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BU of 7ubh by Molmil
Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.31 in CDCl3 with cis/trans switching
Descriptor: Cyclic peptide D8.31 DAL-DPR-MLU-DVA-DAL-DPR-MLU-DVA
Authors:Ramelot, T.A, Tejero, R, Montelione, G.T.
Deposit date:2022-03-14
Release date:2022-09-14
Last modified:2022-09-28
Method:SOLUTION NMR
Cite:Accurate de novo design of membrane-traversing macrocycles.
Cell, 185, 2022
7UBE
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BU of 7ube by Molmil
Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in d6-DMSO with cis/trans switching
Descriptor: Cyclic peptide D8.21 DVA-MLE-DPR-LEU-DVA-MLE-DPR-LEU
Authors:Ramelot, T.A, Tejero, R, Montelione, G.T.
Deposit date:2022-03-14
Release date:2022-09-14
Last modified:2022-09-28
Method:SOLUTION NMR
Cite:Accurate de novo design of membrane-traversing macrocycles.
Cell, 185, 2022
7UZL
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BU of 7uzl by Molmil
Solution NMR structure of 9-residue Rosetta-designed cyclic peptide D9.16 in CDCl3 with cis/trans switching (B-TC conformation)
Descriptor: Cyclic peptide D9.16 DPR-MAA-ALA-DVA-MLE-LEU-LEU-PRO-DLE
Authors:Ramelot, T.A, Tejero, R, Montelione, G.T.
Deposit date:2022-05-09
Release date:2022-09-14
Last modified:2022-09-28
Method:SOLUTION NMR
Cite:Accurate de novo design of membrane-traversing macrocycles.
Cell, 185, 2022
7KVZ
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BU of 7kvz by Molmil
Structure of hSTING in complex with novel carbocyclic pyrimidine CDN-2
Descriptor: (2R,5R,7R,8R,10S,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2,10,16-trihydroxy-14-[(pyrimidin-4-yl)oxy]decahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein
Authors:Skene, R.J.
Deposit date:2020-11-29
Release date:2022-02-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Identification of Novel Carbocyclic Pyrimidine Cyclic Dinucleotide STING Agonists for Antitumor Immunotherapy Using Systemic Intravenous Route.
J.Med.Chem., 64, 2021
8CUN
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BU of 8cun by Molmil
Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in 50% d6-DMSO and 50% water with cis/trans switching (CC conformation, 50%)
Descriptor: Cyclic peptide D8.21 DVA-MLE-DPR-LEU-DVA-MLE-DPR-LEU
Authors:Ramelot, T.A, Tejero, R, Montelione, G.T.
Deposit date:2022-05-17
Release date:2022-09-14
Last modified:2022-09-28
Method:SOLUTION NMR
Cite:Accurate de novo design of membrane-traversing macrocycles.
Cell, 185, 2022
8CWA
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BU of 8cwa by Molmil
Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in CDCl3 with cis/trans switching (TC conformation, 53%)
Descriptor: Cyclic peptide D8.21 DVA-MLE-DPR-LEU-DVA-MLE-DPR-LEU
Authors:Ramelot, T.A, Tejero, R, Montelione, G.T.
Deposit date:2022-05-18
Release date:2022-09-14
Last modified:2022-09-28
Method:SOLUTION NMR
Cite:Accurate de novo design of membrane-traversing macrocycles.
Cell, 185, 2022
8CTO
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BU of 8cto by Molmil
Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.31 in d6-DMSO with cis/trans switching (B-CT conformation)
Descriptor: Cyclic peptide D8.31 DAL-DPR-MLU-DVA-DAL-DPR-MLU-DVA
Authors:Ramelot, T.A, Tejero, R, Montelione, G.T.
Deposit date:2022-05-16
Release date:2022-09-14
Last modified:2022-09-28
Method:SOLUTION NMR
Cite:Accurate de novo design of membrane-traversing macrocycles.
Cell, 185, 2022
7UCP
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BU of 7ucp by Molmil
computationally designed macrocycle
Descriptor: computationally designed cyclic peptide D8.3.p2
Authors:Bhardwaj, G, Baker, D, Rettie, S, Glynn, C, Sawaya, M.
Deposit date:2022-03-17
Release date:2022-09-14
Last modified:2022-09-28
Method:X-RAY DIFFRACTION (0.85 Å)
Cite:Accurate de novo design of membrane-traversing macrocycles.
Cell, 185, 2022
7L7H
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BU of 7l7h by Molmil
Alpha-synuclein fibrils
Descriptor: Alpha-synuclein
Authors:Hojjatian, A, Dasari, A.
Deposit date:2020-12-28
Release date:2022-01-12
Method:ELECTRON MICROSCOPY (4 Å)
Cite:Distinct cryo-EM Structure of Alpha-synuclein Filaments derived by Tau
To Be Published
6C97
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BU of 6c97 by Molmil
Crystal structure of FcRn at pH3
Descriptor: Beta-2-microglobulin, GLYCEROL, IgG receptor FcRn large subunit p51
Authors:Fox III, D, Fairman, J.W.
Deposit date:2018-01-25
Release date:2018-05-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Insight into small molecule binding to the neonatal Fc receptor by X-ray crystallography and 100 kHz magic-angle-spinning NMR.
PLoS Biol., 16, 2018
6C98
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BU of 6c98 by Molmil
Crystal structure of FcRn bound to UCB-84
Descriptor: 1-[7-(3-fluorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one, Beta-2-microglobulin, CYSTEINE, ...
Authors:Fox III, D, Lukacs, C.M.
Deposit date:2018-01-25
Release date:2018-05-30
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Insight into small molecule binding to the neonatal Fc receptor by X-ray crystallography and 100 kHz magic-angle-spinning NMR.
PLoS Biol., 16, 2018
6C99
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BU of 6c99 by Molmil
Crystal structure of FcRn bound to UCB-303
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-2-microglobulin, CITRIC ACID, ...
Authors:Fox III, D, Abendroth, J, Porter, J, Deboves, H.
Deposit date:2018-01-25
Release date:2018-05-30
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:Insight into small molecule binding to the neonatal Fc receptor by X-ray crystallography and 100 kHz magic-angle-spinning NMR.
PLoS Biol., 16, 2018
5TR4
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BU of 5tr4 by Molmil
Structure of Ubiquitin activating enzyme (Uba1) in complex with ubiquitin and TAK-243
Descriptor: Ubiquitin, Ubiquitin-activating enzyme E1 1, [(1~{R},2~{R},3~{S},4~{R})-2,3-bis(oxidanyl)-4-[[2-[3-(trifluoromethylsulfanyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate
Authors:Sintchak, M.D.
Deposit date:2016-10-25
Release date:2017-11-01
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Identification and Characterization of a Small Molecule Inhibitor of the Ubiquitin Activating Enzyme (TAK-243)
To be published
4CFV
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BU of 4cfv by Molmil
Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors.
Descriptor: 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylphenol, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2, ...
Authors:Carbain, B, Paterson, D.J, Anscombe, E, Campbell, A, Cano, C, Echalier, A, Endicott, J, Golding, B.T, Haggerty, K, Hardcastle, I.R, Jewsbury, P, Newell, D.R, Noble, M.E.M, Roche, C, Wang, L.Z, Griffin, R.
Deposit date:2013-11-19
Release date:2014-12-10
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.
J.Med.Chem., 57, 2014
4CFM
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BU of 4cfm by Molmil
Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors.
Descriptor: 6-(cyclohexylmethoxy)-8-(2-methylphenyl)-9H-purin-2-amine, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2
Authors:Carbain, B, Paterson, D.J, Anscombe, E, Campbell, A, Cano, C, Echalier, A, Endicott, J, Golding, B.T, Haggerty, K, Hardcastle, I.R, Jewsbury, P, Newell, D.R, Noble, M.E.M, Roche, C, Wang, L.Z, Griffin, R.
Deposit date:2013-11-18
Release date:2014-12-10
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.
J.Med.Chem., 57, 2014
4CFU
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BU of 4cfu by Molmil
Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors.
Descriptor: 3-[2-azanyl-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methyl-benzoic acid, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2, ...
Authors:Carbain, B, Paterson, D.J, Anscombe, E, Campbell, A, Cano, C, Echalier, A, Endicott, J, Golding, B.T, Haggerty, K, Hardcastle, I.R, Jewsbury, P, Newell, D.R, Noble, M.E.M, Roche, C, Wang, L.Z, Griffin, R.
Deposit date:2013-11-19
Release date:2014-12-10
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.
J.Med.Chem., 57, 2014

 

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