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5WLK
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BU of 5wlk by Molmil
De Novo Design of Polynuclear Transition Metal Clusters in Helix Bundles-4EH2
Descriptor: Helical Bundle 4EH2, ZINC ION
Authors:Zhang, S.-Q, Liu, L, DeGrado, W.F.
Deposit date:2017-07-27
Release date:2018-01-03
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:De Novo Design of Tetranuclear Transition Metal Clusters Stabilized by Hydrogen-Bonded Networks in Helical Bundles.
J. Am. Chem. Soc., 140, 2018
1LT1
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BU of 1lt1 by Molmil
SLIDING HELIX INDUCED CHANGE OF COORDINATION GEOMETRY IN A MODEL DI-MN(II) PROTEIN
Descriptor: L13G-DF1, MANGANESE (II) ION
Authors:Di Costanzo, L, Geremia, S.
Deposit date:2002-05-20
Release date:2003-05-20
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Sliding helix and change of coordination geometry in a model di-MnII protein
Angew.Chem.Int.Ed.Engl., 42, 2003
2KIK
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BU of 2kik by Molmil
An artificial di-iron oxo-protein with phenol oxidase activity
Descriptor: Artificial diiron protein, ZINC ION
Authors:Maglio, O, Lombardi, A.
Deposit date:2009-05-06
Release date:2009-11-10
Last modified:2022-03-16
Method:SOLUTION NMR
Cite:An artificial di-iron oxo-protein with phenol oxidase activity
To be Published
8FUG
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BU of 8fug by Molmil
Alzheimer's disease paired-helical filament in complex with PET tracer GTP-1
Descriptor: (5S)-2-[4-(2-fluoroethyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole, Microtubule-associated protein tau
Authors:Merz, G.E, Tse, E, Southworth, D.R.
Deposit date:2023-01-17
Release date:2023-06-07
Method:ELECTRON MICROSCOPY (2.7 Å)
Cite:Stacked binding of a PET ligand to Alzheimer's tau paired helical filaments.
Nat Commun, 14, 2023
3BKD
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BU of 3bkd by Molmil
High resolution Crystal structure of Transmembrane domain of M2 protein
Descriptor: CHLORIDE ION, DI(HYDROXYETHYL)ETHER, Transmembrane Domain of Matrix protein M2, ...
Authors:Stouffer, A.L, Acharya, R, Salom, D.
Deposit date:2007-12-06
Release date:2008-01-29
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structural basis for the function and inhibition of an influenza virus proton channel
Nature, 451, 2008
3C9J
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BU of 3c9j by Molmil
The Crystal structure of Transmembrane domain of M2 protein and Amantadine complex
Descriptor: (3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-amine, Proton Channel protein M2, transmembrane segment
Authors:Stouffer, A.L, Acharya, R, Salom, D.
Deposit date:2008-02-15
Release date:2008-03-11
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Structural basis for the function and inhibition of an influenza virus proton channel
Nature, 451, 2008
1OVV
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BU of 1ovv by Molmil
CRYSTAL STRUCTURE OF FOUR-HELIX BUNDLE MODEL di-Co(II)-DF1-L13A (form II)
Descriptor: COBALT (II) ION, FOUR-HELIX BUNDLE MODEL di-Co(II)-DF1-L13A (form II)
Authors:Di Costanzo, L, Geremia, S.
Deposit date:2003-03-27
Release date:2004-04-06
Last modified:2019-11-20
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Response of a designed metalloprotein to changes in metal ion coordination, exogenous ligands, and active site volume determined by X-ray crystallography.
J.Am.Chem.Soc., 127, 2005
1OVR
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BU of 1ovr by Molmil
CRYSTAL STRUCTURE OF FOUR-HELIX BUNDLE MODEL di-Mn(II)-DF1-L13
Descriptor: MANGANESE (II) ION, four-helix bundle model di-Mn(II)-DF1-L13
Authors:Di Costanzo, L, Geremia, S.
Deposit date:2003-03-27
Release date:2004-05-18
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.99 Å)
Cite:Response of a designed metalloprotein to changes in metal ion coordination, exogenous ligands, and active site volume determined by X-ray crystallography.
J.Am.Chem.Soc., 127, 2005
1OVU
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BU of 1ovu by Molmil
CRYSTAL STRUCTURE OF FOUR-HELIX BUNDLE MODEL di-Co(II)-DF1-L13A (form I)
Descriptor: COBALT (II) ION, four-helix bundle model di-Co(II)-DF1-L13A (form I)
Authors:Di Costanzo, L, Geremia, S.
Deposit date:2003-03-27
Release date:2004-04-06
Last modified:2019-11-20
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Response of a designed metalloprotein to changes in metal ion coordination, exogenous ligands, and active site volume determined by X-ray crystallography.
J.Am.Chem.Soc., 127, 2005
1JM0
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BU of 1jm0 by Molmil
CRYSTAL STRUCTURE OF FOUR-HELIX BUNDLE MODEL
Descriptor: DIMETHYL SULFOXIDE, MANGANESE (II) ION, PROTEIN (FOUR-HELIX BUNDLE MODEL)
Authors:Di Costanzo, L, Geremia, S.
Deposit date:2001-07-17
Release date:2002-01-16
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Toward the de novo design of a catalytically active helix bundle: a substrate-accessible carboxylate-bridged dinuclear metal center.
J.Am.Chem.Soc., 123, 2001
1JMB
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BU of 1jmb by Molmil
CRYSTAL STRUCTURE OF FOUR-HELIX BUNDLE MODEL
Descriptor: DIMETHYL SULFOXIDE, MANGANESE (II) ION, PROTEIN (FOUR-HELIX BUNDLE MODEL)
Authors:Di Costanzo, L, Geremia, S.
Deposit date:2001-07-18
Release date:2002-01-16
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Toward the de novo design of a catalytically active helix bundle: a substrate-accessible carboxylate-bridged dinuclear metal center.
J.Am.Chem.Soc., 123, 2001
1EC5
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BU of 1ec5 by Molmil
CRYSTAL STRUCTURE OF FOUR-HELIX BUNDLE MODEL
Descriptor: PROTEIN (FOUR-HELIX BUNDLE MODEL), ZINC ION
Authors:Geremia, S.
Deposit date:2000-01-25
Release date:2000-07-26
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Inaugural article: retrostructural analysis of metalloproteins: application to the design of a minimal model for diiron proteins.
Proc.Natl.Acad.Sci.USA, 97, 2000
1COS
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BU of 1cos by Molmil
CRYSTAL STRUCTURE OF A SYNTHETIC TRIPLE-STRANDED ALPHA-HELICAL BUNDLE
Descriptor: COILED SERINE
Authors:Lovejoy, B, Choe, S, Cascio, D, Mcrorie, D.K, Degrado, W, Eisenberg, D.
Deposit date:1993-01-22
Release date:1993-10-31
Last modified:2019-08-14
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structure of a synthetic triple-stranded alpha-helical bundle.
Science, 259, 1993
3V86
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BU of 3v86 by Molmil
Computational Design of a Protein Crystal
Descriptor: De novo design helix
Authors:Acharya, R, North, B, Saven, J, DeGrado, W.
Deposit date:2011-12-22
Release date:2012-05-09
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.91 Å)
Cite:Computational design of a protein crystal.
Proc.Natl.Acad.Sci.USA, 109, 2012
3UUG
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BU of 3uug by Molmil
Crystal structure of the periplasmic sugar binding protein ChvE
Descriptor: Multiple sugar-binding periplasmic receptor ChvE, beta-D-glucopyranuronic acid
Authors:Hu, X, Zhao, J, Binns, A, Degrado, W.
Deposit date:2011-11-28
Release date:2012-11-28
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Agrobacterium tumefaciens recognizes its host environment using ChvE to bind diverse plant sugars as virulence signals.
Proc.Natl.Acad.Sci.USA, 110, 2013
3URM
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BU of 3urm by Molmil
Crystal structure of the periplasmic sugar binding protein ChvE
Descriptor: Multiple sugar-binding periplasmic receptor ChvE, beta-D-galactopyranose
Authors:Hu, X, Zhao, J, Binns, A, Degrado, W.
Deposit date:2011-11-22
Release date:2012-11-28
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.801 Å)
Cite:Agrobacterium tumefaciens recognizes its host environment using ChvE to bind diverse plant sugars as virulence signals.
Proc.Natl.Acad.Sci.USA, 110, 2013
2KZ2
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BU of 2kz2 by Molmil
Calmodulin, C-terminal domain, F92E mutant
Descriptor: CALCIUM ION, Calmodulin
Authors:Korendovych, I, Kulp, D, Wu, Y, Cheng, H, Roder, H, DeGrado, W.
Deposit date:2010-06-10
Release date:2011-04-20
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:Design of a switchable eliminase.
Proc.Natl.Acad.Sci.USA, 108, 2011
6X8N
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BU of 6x8n by Molmil
Crystal Structure of H49A ABLE mutant
Descriptor: De novo designed ABLE protein
Authors:Polizzi, N.F.
Deposit date:2020-06-01
Release date:2020-08-26
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:A defined structural unit enables de novo design of small-molecule-binding proteins.
Science, 369, 2020
6YB2
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BU of 6yb2 by Molmil
Crystal structure of a parallel hexameric coiled coil CC-Type2-(TaId)2
Descriptor: CC-Type2-(TaId)2, GLYCEROL
Authors:Scott, A.J, Brady, R.L, Woolfson, D.N.
Deposit date:2020-03-15
Release date:2021-04-07
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.18 Å)
Cite:Constructing ion channels from water-soluble alpha-helical barrels.
Nat.Chem., 13, 2021
6YB0
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BU of 6yb0 by Molmil
Crystal structure of a parallel hexameric coiled coil CC-Type2-(TaSd)2
Descriptor: CC-Type2-(TaSd)2
Authors:Scott, A.J, Brady, R.L, Woolfson, D.N.
Deposit date:2020-03-15
Release date:2021-04-07
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Constructing ion channels from water-soluble alpha-helical barrels.
Nat.Chem., 13, 2021
6YAZ
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BU of 6yaz by Molmil
Crystal structure of a parallel hexameric coiled coil CC-Type2-(TaId)5
Descriptor: CC-Type2-(TaId)5
Authors:Scott, A.J, Brady, R.L, Woolfson, D.N.
Deposit date:2020-03-15
Release date:2021-04-07
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Constructing ion channels from water-soluble alpha-helical barrels.
Nat.Chem., 13, 2021
5HKN
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BU of 5hkn by Molmil
Crystal structure de novo designed fullerene organizing protein complex with fullerene
Descriptor: (C_{60}-I_{h})[5,6]fullerene, fullerene organizing protein
Authors:Paul, J, Acharya, R, Kim, K.-H, Kim, Y.H, Kim, N.H, Grigoryan, G, DeGardo, W.F.
Deposit date:2016-01-14
Release date:2016-05-04
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.761 Å)
Cite:Protein-directed self-assembly of a fullerene crystal.
Nat Commun, 7, 2016
5HKR
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BU of 5hkr by Molmil
Crystal structure of de novo designed fullerene organising protein complex with fullerene
Descriptor: (C_{60}-I_{h})[5,6]fullerene, fullerene organizing protein
Authors:Acharya, R, Kim, Y.H, Grigoryan, G, DeGardo, W.F.
Deposit date:2016-01-14
Release date:2016-05-04
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Protein-directed self-assembly of a fullerene crystal.
Nat Commun, 7, 2016
2LY0
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BU of 2ly0 by Molmil
Solution NMR structure of the influenza A virus S31N mutant (19-49) in presence of drug M2WJ332
Descriptor: (3S,5S,7S)-N-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-aminium, Membrane ion channel M2
Authors:Wu, Y, Wang, J, DeGrado, W.
Deposit date:2012-09-10
Release date:2013-01-09
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Structure and inhibition of the drug-resistant S31N mutant of the M2 ion channel of influenza A virus.
Proc.Natl.Acad.Sci.USA, 110, 2013
2MUV
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BU of 2muv by Molmil
NOE-based model of the influenza A virus M2 (19-49) bound to drug 11
Descriptor: (3s,5s,7s)-N-[(5-bromothiophen-2-yl)methyl]tricyclo[3.3.1.1~3,7~]decan-1-aminium, Matrix protein 2
Authors:Wu, Y, Wang, J, DeGrado, W.
Deposit date:2014-09-18
Release date:2014-12-24
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Flipping in the Pore: Discovery of Dual Inhibitors That Bind in Different Orientations to the Wild-Type versus the Amantadine-Resistant S31N Mutant of the Influenza A Virus M2 Proton Channel.
J.Am.Chem.Soc., 136, 2014

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