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5EP2
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BU of 5ep2 by Molmil
Quorum-Sensing Signal Integrator LuxO - Catalytic Domain in Complex with AzaU Inhibitor
Descriptor: 2,2-dimethylpropyl 2-[[3,5-bis(oxidanylidene)-2~{H}-1,2,4-triazin-6-yl]sulfanyl]ethanoate, ACETATE ION, Putative repressor protein luxO
Authors:Shah, T, Selcuk, H.B, Jeffrey, P.D, Hughson, F.M.
Deposit date:2015-11-11
Release date:2016-04-20
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.421 Å)
Cite:Structure, Regulation, and Inhibition of the Quorum-Sensing Signal Integrator LuxO.
Plos Biol., 14, 2016
8IIC
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BU of 8iic by Molmil
Crystal structure of Israeli acute paralysis virus RNA-dependent RNA polymerase delta40 mutant (residues 41-546)
Descriptor: Polymerase polyprotein
Authors:Fang, X, Lu, G, Hou, C, Gong, P.
Deposit date:2023-02-24
Release date:2023-06-07
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (3.25 Å)
Cite:Unusual substructure conformations observed in crystal structures of a dicistrovirus RNA-dependent RNA polymerase suggest contribution of the N-terminal extension in proper folding.
Virol Sin, 38, 2023
8I3F
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BU of 8i3f by Molmil
Crystal structure of Rco1-Eaf3 with peptide of histone H3 N-terminal
Descriptor: Chromatin modification-related protein EAF3, Histone H3, RCO1 isoform 1, ...
Authors:Chen, Z, Xu, C.
Deposit date:2023-01-17
Release date:2023-05-31
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Molecular basis for Eaf3-mediated assembly of Rpd3S and NuA4.
Cell Discov, 9, 2023
8IIB
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BU of 8iib by Molmil
Crystal structure of Israeli acute paralysis virus RNA-dependent RNA polymerase delta85 mutant (residues 86-546)
Descriptor: CADMIUM ION, CHLORIDE ION, MAGNESIUM ION, ...
Authors:Fang, X, Lu, G, Hou, C, Gong, P.
Deposit date:2023-02-24
Release date:2023-06-07
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Unusual substructure conformations observed in crystal structures of a dicistrovirus RNA-dependent RNA polymerase suggest contribution of the N-terminal extension in proper folding.
Virol Sin, 38, 2023
6XTB
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BU of 6xtb by Molmil
Subunit BBS 5 of the human core BBSome complex
Descriptor: Bardet-Biedl syndrome 5 protein
Authors:Klink, B.U, Raunser, S, Gatsogiannis, C.
Deposit date:2020-01-15
Release date:2020-02-19
Last modified:2024-05-22
Method:ELECTRON MICROSCOPY (4.3 Å)
Cite:Structure of the human BBSome core complex.
Elife, 9, 2020
6TC7
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BU of 6tc7 by Molmil
PAS-GAF bidomain of Glycine max phytochromeA
Descriptor: DI(HYDROXYETHYL)ETHER, PHYCOCYANOBILIN, Phytochrome
Authors:Nagano, S, Guan, K, Shenkutie, S.M, Hughes, J.E.
Deposit date:2019-11-05
Release date:2020-05-06
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.13 Å)
Cite:Structural insights into photoactivation and signalling in plant phytochromes.
Nat.Plants, 6, 2020
3SP6
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BU of 3sp6 by Molmil
Structural basis for iloprost as a dual PPARalpha/delta agonist
Descriptor: (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid, Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma coactivator 1-beta
Authors:Rong, H, Li, Y.
Deposit date:2011-07-01
Release date:2011-07-20
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Structural basis for iloprost as a dual peroxisome proliferator-activated receptor alpha/delta agonist.
J.Biol.Chem., 286, 2011
4PTC
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BU of 4ptc by Molmil
Structure of a carboxamide compound (3) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-OXO-4H-1LAMBDA~4~,3-THIAZOLE-5-CARBOXAMIDE) to GSK3b
Descriptor: 2-[2-(cyclopropylcarbonylamino)pyridin-4-yl]-4-methoxy-1,3-thiazole-5-carboxamide, Glycogen synthase kinase-3 beta
Authors:Lewis, H.A, Sivaprakasam, P, Kish, K, Pokross, M, Dubowchik, G.M.
Deposit date:2014-03-10
Release date:2015-04-08
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.711 Å)
Cite:Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core.
Bioorg.Med.Chem.Lett., 25, 2015
5KCV
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BU of 5kcv by Molmil
Crystal structure of allosteric inhibitor, ARQ 092, in complex with autoinhibited form of AKT1
Descriptor: 3-[3-[4-(1-azanylcyclobutyl)phenyl]-5-phenyl-imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine, RAC-alpha serine/threonine-protein kinase
Authors:Eathiraj, S.
Deposit date:2016-06-07
Release date:2016-06-29
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of 3-(3-(4-(1-Aminocyclobutyl)phenyl)-5-phenyl-3H-imidazo[4,5-b]pyridin-2-yl)pyridin-2-amine (ARQ 092): An Orally Bioavailable, Selective, and Potent Allosteric AKT Inhibitor.
J.Med.Chem., 59, 2016
8E1K
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BU of 8e1k by Molmil
Crystal structure of photoactive yellow protein (PYP); F96oCNF M100Q construct
Descriptor: 4'-HYDROXYCINNAMIC ACID, Photoactive yellow protein
Authors:Kirsh, J.M, Weaver, J.B, Boxer, S.G.
Deposit date:2022-08-10
Release date:2022-08-24
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.02 Å)
Cite:Protic and Aprotic Interactions Systematically Perturbed and Mapped via MD and IR Spectroscopy
To Be Published
3QOU
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BU of 3qou by Molmil
Crystal Structure of E. coli YbbN
Descriptor: CALCIUM ION, protein ybbN
Authors:Lin, J, Wilson, M.A.
Deposit date:2011-02-10
Release date:2011-02-23
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Escherichia coli Thioredoxin-like Protein YbbN Contains an Atypical Tetratricopeptide Repeat Motif and Is a Negative Regulator of GroEL.
J.Biol.Chem., 286, 2011
8E3H
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BU of 8e3h by Molmil
Escherichia coli Rho-dependent transcription pre-termination complex containing 18 nt long RNA spacer, Mg-ADP-BeF3, and NusG; Rho hexamer part
Descriptor: ADENOSINE-5'-DIPHOSPHATE, BERYLLIUM TRIFLUORIDE ION, MAGNESIUM ION, ...
Authors:Molodtsov, V, Wang, C.
Deposit date:2022-08-17
Release date:2022-09-07
Last modified:2024-06-12
Method:ELECTRON MICROSCOPY (6.5 Å)
Cite:Structural basis of Rho-dependent transcription termination.
Nature, 614, 2023
6CZN
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BU of 6czn by Molmil
Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Z2OHTPE and a glucocorticoid receptor-interacting protein 1 NR box II peptide
Descriptor: 4,4'-[(1R,2R)-1-phenylbutane-1,2-diyl]diphenol, Estrogen receptor, GRIP Peptide
Authors:Fanning, S.W, Han, R, Maximov, P, Jordan, V.C, Greene, G.L.
Deposit date:2018-04-09
Release date:2019-03-20
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Z2OHTPE and a glucocorticoid receptor-interacting protein 1 NR box II peptide
To Be Published
8DZX
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BU of 8dzx by Molmil
Crystal structure of photoactive yellow protein (PYP); F96oCNF M100K construct
Descriptor: 4'-HYDROXYCINNAMIC ACID, Photoactive yellow protein
Authors:Kirsh, J.M, Weaver, J.B, Boxer, S.G.
Deposit date:2022-08-08
Release date:2022-08-24
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.14 Å)
Cite:Protic and Aprotic Interactions Systematically Perturbed and Mapped via MD and IR Spectroscopy
To Be Published
8E09
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BU of 8e09 by Molmil
Crystal structure of photoactive yellow protein (PYP); F96oCNF M100E construct
Descriptor: 4'-HYDROXYCINNAMIC ACID, Photoactive yellow protein
Authors:Kirsh, J.M, Weaver, J.B, Boxer, S.G.
Deposit date:2022-08-08
Release date:2022-08-24
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.01 Å)
Cite:Protic and Aprotic Interactions Systematically Perturbed and Mapped via MD and IR Spectroscopy
To Be Published
8DZY
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BU of 8dzy by Molmil
Crystal structure of photoactive yellow protein (PYP); F96oCNF I49T construct
Descriptor: 4'-HYDROXYCINNAMIC ACID, Photoactive yellow protein
Authors:Weaver, J.B, Kirsh, J.M, Boxer, S.G.
Deposit date:2022-08-08
Release date:2022-08-24
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.01 Å)
Cite:Protic and Aprotic Interactions Systematically Perturbed and Mapped via MD and IR Spectroscopy
To Be Published
8E03
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BU of 8e03 by Molmil
Crystal structure of photoactive yellow protein (PYP); F96oCNF M100D construct
Descriptor: 4'-HYDROXYCINNAMIC ACID, Photoactive yellow protein
Authors:Kirsh, J.M, Weaver, J.B, Boxer, S.G.
Deposit date:2022-08-08
Release date:2022-08-24
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.24 Å)
Cite:Protic and Aprotic Interactions Systematically Perturbed and Mapped via MD and IR Spectroscopy
To Be Published
8DZU
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BU of 8dzu by Molmil
Crystal structure of photoactive yellow protein (PYP); F96oCNF M100H construct
Descriptor: 4'-HYDROXYCINNAMIC ACID, Photoactive yellow protein
Authors:Kirsh, J.M, Weaver, J.B, Boxer, S.G.
Deposit date:2022-08-08
Release date:2022-08-24
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.04 Å)
Cite:Protic and Aprotic Interactions Systematically Perturbed and Mapped via MD and IR Spectroscopy
To Be Published
8E02
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BU of 8e02 by Molmil
Crystal structure of photoactive yellow protein (PYP); F96oCNF T103V construct
Descriptor: 4'-HYDROXYCINNAMIC ACID, Photoactive yellow protein
Authors:Kirsh, J.M, Weaver, J.B, Boxer, S.G.
Deposit date:2022-08-08
Release date:2022-08-24
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.09 Å)
Cite:Protic and Aprotic Interactions Systematically Perturbed and Mapped via MD and IR Spectroscopy
To Be Published
8E1L
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BU of 8e1l by Molmil
Crystal structure of photoactive yellow protein (PYP); F96oCNF M100N construct
Descriptor: 4'-HYDROXYCINNAMIC ACID, Photoactive yellow protein
Authors:Kirsh, J.M, Weaver, J.B, Boxer, S.G.
Deposit date:2022-08-10
Release date:2022-08-24
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Protic and Aprotic Interactions Systematically Perturbed and Mapped via MD and IR Spectroscopy
To Be Published
6UND
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BU of 6und by Molmil
Pseudomonas fluorescens isocyanide hydratase thioimidate intermediate at 298 K XFEL data
Descriptor: Isonitrile hydratase InhA, N-(4-nitrophenyl)methanimine
Authors:Dasgupta, M, van den Bedem, H, Wilson, M.A.
Deposit date:2019-10-11
Release date:2019-11-20
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Mix-and-inject XFEL crystallography reveals gated conformational dynamics during enzyme catalysis.
Proc.Natl.Acad.Sci.USA, 116, 2019
4QA4
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BU of 4qa4 by Molmil
Crystal structure of H334R HDAC8 in complex with M344
Descriptor: 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide, GLYCEROL, Histone deacetylase 8, ...
Authors:Decroos, C, Bowman, C.B, Moser, J.-A.S, Christianson, K.E, Deardorff, M.A, Christianson, D.W.
Deposit date:2014-05-02
Release date:2014-08-06
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Compromised Structure and Function of HDAC8 Mutants Identified in Cornelia de Lange Syndrome Spectrum Disorders.
Acs Chem.Biol., 9, 2014
3KZZ
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BU of 3kzz by Molmil
Crystal structure of SNAP-tag bound to its substrate benzylguanine
Descriptor: 6-(benzyloxy)-9H-purin-2-amine, SNAP-tag, ZINC ION
Authors:Schmitt, S, Pojer, F, Schiltz, M, Johnsson, K.
Deposit date:2009-12-09
Release date:2010-12-15
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:SNAP-tag structure
To be Published
6UN2
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BU of 6un2 by Molmil
Crystal structure of photoactive yellow protein (PYP); C69U construct (selenocysteine incorporation)
Descriptor: 4'-HYDROXYCINNAMIC ACID, Photoactive yellow protein
Authors:Lin, C.-Y, Romei, M.G, Boxer, S.G.
Deposit date:2019-10-10
Release date:2020-07-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (0.97 Å)
Cite:Structural and spectroscopic characterization of photoactive yellow protein and photoswitchable fluorescent protein constructs containing heavy atoms.
J Photochem Photobiol A Chem, 401, 2020
1KVC
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BU of 1kvc by Molmil
E. COLI RIBONUCLEASE HI D134N MUTANT
Descriptor: RIBONUCLEASE H
Authors:Kashiwagi, T, Jeanteur, D, Haruki, M, Katayanagi, K, Kanaya, S, Morikawa, K.
Deposit date:1996-10-04
Release date:1997-03-12
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Proposal for new catalytic roles for two invariant residues in Escherichia coli ribonuclease HI.
Protein Eng., 9, 1996

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