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5AN5
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BU of 5an5 by Molmil
B. subtilis GpsB C-terminal Domain
Descriptor: CELL CYCLE PROTEIN GPSB, GLYCEROL
Authors:Rismondo, J, Cleverley, R.M, Lane, H.V, Grohennig, S, Steglich, A, Moller, L, Krishna Mannala, G, Hain, T, Lewis, R.J, Halbedel, S.
Deposit date:2015-09-04
Release date:2015-11-25
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Structure of the Bacterial Cell Division Determinant Gpsb and its Interaction with Penicillin Binding Proteins.
Mol.Microbiol., 99, 2016
6XWI
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BU of 6xwi by Molmil
Solution NMR structure of the S0_2.126 designed protein
Descriptor: S0_2.126
Authors:Abriata, L.A.
Deposit date:2020-01-23
Release date:2020-04-15
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:De novo protein design enables the precise induction of RSV-neutralizing antibodies.
Science, 368, 2020
6XXV
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BU of 6xxv by Molmil
Crystal Structure of a computationally designed Immunogen S2_1.2 in complex with its elicited antibody C57
Descriptor: Antibody C57, Heavy Chain, Light Chain, ...
Authors:Yang, C, Sesterhenn, F, Correia, B.E, Pojer, F.
Deposit date:2020-01-28
Release date:2020-04-22
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.20116425 Å)
Cite:De novo protein design enables the precise induction of RSV-neutralizing antibodies.
Science, 368, 2020
6XOG
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BU of 6xog by Molmil
Structure of SUMO1-ML786519 adduct bound to SAE
Descriptor: SULFATE ION, SUMO-activating enzyme subunit 1, SUMO-activating enzyme subunit 2, ...
Authors:Sintchak, M, Lane, W, Bump, N.
Deposit date:2020-07-07
Release date:2021-03-10
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Discovery of TAK-981, a First-in-Class Inhibitor of SUMO-Activating Enzyme for the Treatment of Cancer.
J.Med.Chem., 64, 2021
6XOH
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BU of 6xoh by Molmil
Structure of SUMO1-ML00789344 adduct bound to SAE
Descriptor: SULFATE ION, SUMO-activating enzyme subunit 1, SUMO-activating enzyme subunit 2, ...
Authors:Sintchak, M, Lane, W, Bump, N.
Deposit date:2020-07-07
Release date:2021-03-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.226 Å)
Cite:Discovery of TAK-981, a First-in-Class Inhibitor of SUMO-Activating Enzyme for the Treatment of Cancer.
J.Med.Chem., 64, 2021
6XOI
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BU of 6xoi by Molmil
Structure of SUMO1-ML00752641 adduct bound to SAE
Descriptor: SULFATE ION, SUMO-activating enzyme subunit 1, SUMO-activating enzyme subunit 2, ...
Authors:Sintchak, M, Lane, W, Bump, N.
Deposit date:2020-07-07
Release date:2021-03-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of TAK-981, a First-in-Class Inhibitor of SUMO-Activating Enzyme for the Treatment of Cancer.
J.Med.Chem., 64, 2021
6XQK
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BU of 6xqk by Molmil
Crystal structure of the D/D domain of PKA from S. cerevisiae
Descriptor: CHLORIDE ION, GLYCEROL, cAMP-dependent protein kinase regulatory subunit
Authors:Larrieux, N, Gonzalez Bardeci, N, Trajtenberg, F, Buschiazzo, A.
Deposit date:2020-07-09
Release date:2021-04-14
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.56 Å)
Cite:The crystal structure of yeast regulatory subunit reveals key evolutionary insights into Protein Kinase A oligomerization.
J.Struct.Biol., 213, 2021
4G1N
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BU of 4g1n by Molmil
PKM2 in complex with an activator
Descriptor: MAGNESIUM ION, N-(4-{[4-(pyrazin-2-yl)piperazin-1-yl]carbonyl}phenyl)quinoline-8-sulfonamide, OXALATE ION, ...
Authors:Kung, C, Hixon, J, Dang, L, DeLaBarre, B, Qian, K.C.
Deposit date:2012-07-10
Release date:2012-10-10
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Small Molecule Activation of PKM2 in Cancer Cells Induces Serine Auxotrophy.
Chem.Biol., 19, 2012
3KJ6
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BU of 3kj6 by Molmil
Crystal structure of a Methylated beta2 Adrenergic Receptor-Fab complex
Descriptor: Beta-2 adrenergic receptor, Fab heavy chain, Fab light chain, ...
Authors:Bokoch, M.P, Zou, Y, Rasmussen, S.G.F, Liu, C.W, Nygaard, R, Rosenbaum, D.M, Fung, J.J, Choi, H.-J, Thian, F.S, Kobilka, T.S, Puglisi, J.D, Weis, W.I, Pardo, L, Prosser, S, Mueller, L, Kobilka, B.K.
Deposit date:2009-11-02
Release date:2010-02-16
Last modified:2021-10-13
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Ligand-specific regulation of the extracellular surface of a G-protein-coupled receptor.
Nature, 463, 2010
6ECH
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BU of 6ech by Molmil
Pyruvate Kinase Isoform L-type with phosphorylated Ser12 (pS12) in complex with FBP
Descriptor: 1,2-ETHANEDIOL, 1,6-di-O-phosphono-beta-D-fructofuranose, ADENOSINE-5'-TRIPHOSPHATE, ...
Authors:Padyana, A, Tong, S.
Deposit date:2018-08-07
Release date:2019-12-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Distinct Hepatic PKA and CDK Signaling Pathways Control Activity-Independent Pyruvate Kinase Phosphorylation and Hepatic Glucose Production.
Cell Rep, 29, 2019
6ECK
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BU of 6eck by Molmil
Pyruvate Kinase Isoform L-type with phosphorylated Ser113 (pS113) in complex with FBP
Descriptor: 1,2-ETHANEDIOL, 1,6-di-O-phosphono-beta-D-fructofuranose, CITRATE ANION, ...
Authors:Padyana, A, Tong, S.
Deposit date:2018-08-08
Release date:2019-12-04
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Distinct Hepatic PKA and CDK Signaling Pathways Control Activity-Independent Pyruvate Kinase Phosphorylation and Hepatic Glucose Production.
Cell Rep, 29, 2019
3TV6
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BU of 3tv6 by Molmil
Human B-Raf Kinase Domain in Complex with a Methoxypyrazolopyridinyl Benzamide Inhibitor
Descriptor: 2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-[(propylsulfonyl)amino]benzamide, Serine/threonine-protein kinase B-raf
Authors:Voegtli, W.C, Sturgis, H.L, Wu, W.-I.
Deposit date:2011-09-19
Release date:2011-10-05
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Pyrazolopyridine Inhibitors of B-Raf(V600E). Part 1: The Development of Selective, Orally Bioavailable, and Efficacious Inhibitors.
ACS Med Chem Lett, 2, 2011
3TV4
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BU of 3tv4 by Molmil
Human B-Raf Kinase Domain in Complex with an Bromopyridine Benzamide Inhibitor
Descriptor: N-(6-amino-5-bromopyridin-3-yl)-2,6-difluoro-3-[(propylsulfonyl)amino]benzamide, Serine/threonine-protein kinase B-raf
Authors:Voegtli, W.C, Selby, L.T, Wu, W.-I.
Deposit date:2011-09-19
Release date:2011-10-05
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Pyrazolopyridine Inhibitors of B-Raf(V600E). Part 1: The Development of Selective, Orally Bioavailable, and Efficacious Inhibitors.
ACS Med Chem Lett, 2, 2011
7M4T
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BU of 7m4t by Molmil
Menin bound to M-1121
Descriptor: Menin, methyl {(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-{1-[(3-methoxy-1-{4-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptane-2-sulfonyl]phenyl}azetidin-3-yl)methyl]piperidin-4-yl}ethyl]cyclopentyl}carbamate, praseodymium triacetate
Authors:Stuckey, J.
Deposit date:2021-03-22
Release date:2021-08-11
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.74 Å)
Cite:Discovery of M-1121 as an Orally Active Covalent Inhibitor of Menin-MLL Interaction Capable of Achieving Complete and Long-Lasting Tumor Regression.
J.Med.Chem., 64, 2021
7B3Y
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BU of 7b3y by Molmil
Structure of a nanoparticle for a COVID-19 vaccine candidate
Descriptor: Fibronectin binding protein,2-dehydro-3-deoxyphosphogluconate aldolase/4-hydroxy-2-oxoglutarate aldolase
Authors:Duyvesteyn, H.M.E, Stuart, D.I.
Deposit date:2020-12-01
Release date:2021-01-13
Last modified:2021-02-03
Method:ELECTRON MICROSCOPY (3.7 Å)
Cite:A COVID-19 vaccine candidate using SpyCatcher multimerization of the SARS-CoV-2 spike protein receptor-binding domain induces potent neutralising antibody responses.
Nat Commun, 12, 2021
7AYE
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BU of 7aye by Molmil
Crystal structure of the computationally designed chemically disruptable heterodimer LD6-MDM2
Descriptor: Isoform 11 of E3 ubiquitin-protein ligase Mdm2, Thiol:disulfide interchange protein DsbD
Authors:Yang, C, Lau, K, Pojer, F, Correia, B.E.
Deposit date:2020-11-12
Release date:2021-08-18
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:A rational blueprint for the design of chemically-controlled protein switches.
Nat Commun, 12, 2021
8BD9
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BU of 8bd9 by Molmil
Crystal structure of TRIM33 alpha PHD-Bromo domain in complex with 10
Descriptor: 1,3-dimethylbenzimidazol-2-one, CALCIUM ION, E3 ubiquitin-protein ligase TRIM33, ...
Authors:Tassone, G, Pozzi, C, Palomba, T.
Deposit date:2022-10-18
Release date:2022-12-07
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Exploiting ELIOT for Scaffold-Repurposing Opportunities: TRIM33 a Possible Novel E3 Ligase to Expand the Toolbox for PROTAC Design.
Int J Mol Sci, 23, 2022
8BDY
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BU of 8bdy by Molmil
Crystal structure of TRIM33 alpha PHD-Bromo domain in complex with 9
Descriptor: 1,3-dimethylbenzimidazol-2-one, CALCIUM ION, E3 ubiquitin-protein ligase TRIM33, ...
Authors:Tassone, G, Pozzi, C, Palomba, T.
Deposit date:2022-10-20
Release date:2022-12-07
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:Exploiting ELIOT for Scaffold-Repurposing Opportunities: TRIM33 a Possible Novel E3 Ligase to Expand the Toolbox for PROTAC Design.
Int J Mol Sci, 23, 2022
8BD8
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BU of 8bd8 by Molmil
Crystal structure of TRIM33 alpha PHD-Bromo domain in complex with 8
Descriptor: 1,3-dimethylbenzimidazol-2-one, CALCIUM ION, E3 ubiquitin-protein ligase TRIM33, ...
Authors:Tassone, G, Pozzi, C, Palomba, T.
Deposit date:2022-10-18
Release date:2022-12-07
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Exploiting ELIOT for Scaffold-Repurposing Opportunities: TRIM33 a Possible Novel E3 Ligase to Expand the Toolbox for PROTAC Design.
Int J Mol Sci, 23, 2022
6ZJ8
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BU of 6zj8 by Molmil
Structure of the PAS domain from Bordetella pertussis BvgS
Descriptor: Virulence sensor protein BvgS
Authors:Clantin, B, Dupre, E, Jacob-Dubuisson, F, Villeret, V.
Deposit date:2020-06-28
Release date:2020-11-11
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural insight into the role of the PAS domainfor signal transduction in sensor-kinase BvgS.
J.Bacteriol., 203, 2021
6S3D
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BU of 6s3d by Molmil
Structure of D25 Fab in complex with scaffold S0_2.126
Descriptor: Heavy Chain, Light Chain, S0_2.126
Authors:Cramer, J.T, Krey, T.
Deposit date:2019-06-25
Release date:2020-04-22
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (3 Å)
Cite:De novo protein design enables the precise induction of RSV-neutralizing antibodies.
Science, 368, 2020
8OYS
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BU of 8oys by Molmil
De novo designed TIM barrel fold TBF_24
Descriptor: CHLORIDE ION, De novo designed TIM-barrel
Authors:Pacesa, M, Correia, B.E.
Deposit date:2023-05-05
Release date:2023-10-18
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Computational design of soluble functional analogues of integral membrane proteins.
Biorxiv, 2024
8OYV
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BU of 8oyv by Molmil
De novo designed Claudin fold CLF_4
Descriptor: De novo designed soluble Claudin
Authors:Pacesa, M, Correia, B.E.
Deposit date:2023-05-05
Release date:2023-10-18
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.79 Å)
Cite:Computational design of soluble functional analogues of integral membrane proteins.
Biorxiv, 2024
8OYX
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BU of 8oyx by Molmil
De novo designed soluble GPCR-like fold GLF_18
Descriptor: De novo designed soluble GPCR-like protein, PHOSPHATE ION
Authors:Pacesa, M, Correia, B.E.
Deposit date:2023-05-05
Release date:2023-10-18
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Computational design of soluble functional analogues of integral membrane proteins.
Biorxiv, 2024
8OYY
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BU of 8oyy by Molmil
De novo designed soluble GPCR-like fold GLF_32
Descriptor: CHLORIDE ION, De novo designed soluble GPCR-like protein, POTASSIUM ION
Authors:Pacesa, M, Correia, B.E.
Deposit date:2023-05-05
Release date:2023-10-18
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Computational design of soluble functional analogues of integral membrane proteins.
Biorxiv, 2024

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