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6BKL
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BU of 6bkl by Molmil
Influenza A M2 transmembrane domain bound to rimantadine
Descriptor: (1S)-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]ethan-1-amine, Matrix protein 2, RIMANTADINE
Authors:Thomaston, J.L, DeGrado, W.F.
Deposit date:2017-11-08
Release date:2018-09-19
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.995 Å)
Cite:Inhibitors of the M2 Proton Channel Engage and Disrupt Transmembrane Networks of Hydrogen-Bonded Waters.
J. Am. Chem. Soc., 140, 2018
6BKK
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BU of 6bkk by Molmil
Influenza A M2 transmembrane domain bound to amantadine
Descriptor: (3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-amine, CHLORIDE ION, Matrix protein 2
Authors:Thomaston, J.L, DeGrado, W.F.
Deposit date:2017-11-08
Release date:2018-09-19
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.995 Å)
Cite:Inhibitors of the M2 Proton Channel Engage and Disrupt Transmembrane Networks of Hydrogen-Bonded Waters.
J. Am. Chem. Soc., 140, 2018
6BMZ
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BU of 6bmz by Molmil
Influenza A M2 transmembrane domain bound to a spiroadamantane inhibitor
Descriptor: (1r,1'S,3'S,5'S,7'S)-spiro[cyclohexane-1,2'-tricyclo[3.3.1.1~3,7~]decan]-4-amine, CHLORIDE ION, Matrix protein 2
Authors:Thomaston, J.L, DeGrado, W.F.
Deposit date:2017-11-15
Release date:2018-09-19
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.634 Å)
Cite:Inhibitors of the M2 Proton Channel Engage and Disrupt Transmembrane Networks of Hydrogen-Bonded Waters.
J. Am. Chem. Soc., 140, 2018
6BOC
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BU of 6boc by Molmil
Influenza A M2 transmembrane domain bound to rimantadine in the Inward(open) conformation
Descriptor: (1S)-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]ethan-1-amine, CHLORIDE ION, Matrix protein 2, ...
Authors:Thomaston, J.L, DeGrado, W.F.
Deposit date:2017-11-19
Release date:2018-09-19
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Inhibitors of the M2 Proton Channel Engage and Disrupt Transmembrane Networks of Hydrogen-Bonded Waters.
J. Am. Chem. Soc., 140, 2018
4P6J
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BU of 4p6j by Molmil
Crystal Structure of the Computationally Designed Transmembrane Metallotransporter with 4-bromophenylalanine in Octyl Glucoside
Descriptor: Computationally Designed Transporter of Zn(II) and Proton, SULFATE ION
Authors:Joh, N.H, Acharya, R, DeGrado, W.F.
Deposit date:2014-03-25
Release date:2014-12-24
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:De novo design of a transmembrane Zn2+-transporting four-helix bundle.
Science, 346, 2014
4P6K
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BU of 4p6k by Molmil
Crystal Structure of the Computationally Designed Transmembrane Metallotransporter with 4-bromophenylalanine in Lipidic Cubic Phase
Descriptor: Computationally Designed Transporter of Zn(II) and Proton
Authors:Joh, N.H, Acharya, R, DeGrado, W.F.
Deposit date:2014-03-25
Release date:2014-12-24
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.704 Å)
Cite:De novo design of a transmembrane Zn2+-transporting four-helix bundle.
Science, 346, 2014
4P6L
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BU of 4p6l by Molmil
Crystal Structure of the Computationally Designed Transmembrane Metallotransporter in Octyl Glucoside
Descriptor: Computationally Designed Transporter of Zn(II) and proton
Authors:Joh, N.H, Acharya, R, DeGrado, W.F.
Deposit date:2014-03-25
Release date:2014-12-24
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.803 Å)
Cite:De novo design of a transmembrane Zn2+-transporting four-helix bundle.
Science, 346, 2014
4QKC
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BU of 4qkc by Molmil
Influenza A M2 wild type TM domain at low pH in the lipidic cubic phase under cryo diffraction conditions
Descriptor: (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1,2-ETHANEDIOL, CALCIUM ION, ...
Authors:Thomaston, J.L, DeGrado, W.F.
Deposit date:2014-06-05
Release date:2015-11-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:High-resolution structures of the M2 channel from influenza A virus reveal dynamic pathways for proton stabilization and transduction.
Proc.Natl.Acad.Sci.USA, 112, 2015
4JG0
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BU of 4jg0 by Molmil
Structure of phosphoserine/threonine (pSTAb) scaffold bound to pSer peptide
Descriptor: Fab heavy chain, Fab light chain, PROPANOIC ACID, ...
Authors:Koerber, J.T, Thomsen, N.D, Hannigan, B.T, Degrado, W.F, Wells, J.A.
Deposit date:2013-02-28
Release date:2013-08-28
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Nature-inspired design of motif-specific antibody scaffolds.
Nat.Biotechnol., 31, 2013
4JFZ
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BU of 4jfz by Molmil
Structure of phosphoserine (pSAb) scaffold bound to pSer peptide
Descriptor: Fab heavy chain, Fab light chain, PROPANOIC ACID, ...
Authors:Koerber, J.T, Thomsen, N.D, Hannigan, B.T, Degrado, W.F, Wells, J.A.
Deposit date:2013-02-28
Release date:2013-08-28
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Nature-inspired design of motif-specific antibody scaffolds.
Nat.Biotechnol., 31, 2013
4JG1
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BU of 4jg1 by Molmil
Structure of phosphoserine/threonine (pSTAb) scaffold bound to pThr peptide
Descriptor: Fab heavy chain, Fab light chain, PROPANOIC ACID, ...
Authors:Koerber, J.T, Thomsen, N.D, Hannigan, B.T, Degrado, W.F, Wells, J.A.
Deposit date:2013-02-28
Release date:2013-08-28
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Nature-inspired design of motif-specific antibody scaffolds.
Nat.Biotechnol., 31, 2013
4JFY
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BU of 4jfy by Molmil
Apo structure of phosphotyrosine (pYAb) scaffold
Descriptor: Fab heavy chain, Fab light chain, TETRAETHYLENE GLYCOL
Authors:Koerber, J.T, Thomsen, N.D, Hannigan, B.T, Degrado, W.F, Wells, J.A.
Deposit date:2013-02-28
Release date:2013-08-28
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.63 Å)
Cite:Nature-inspired design of motif-specific antibody scaffolds.
Nat.Biotechnol., 31, 2013
4JFX
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BU of 4jfx by Molmil
Structure of phosphotyrosine (pTyr) scaffold bound to pTyr peptide
Descriptor: Fab heavy chain, Fab light chain, Phosphopeptide, ...
Authors:Koerber, J.T, Thomsen, N.D, Hannigan, B.T, Degrado, W.F, Wells, J.A.
Deposit date:2013-02-28
Release date:2013-09-25
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Nature-inspired design of motif-specific antibody scaffolds.
Nat.Biotechnol., 31, 2013
5TTC
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BU of 5ttc by Molmil
XFEL structure of influenza A M2 wild type TM domain at high pH in the lipidic cubic phase at room temperature
Descriptor: CALCIUM ION, CHLORIDE ION, Matrix protein 2
Authors:Thomaston, J.L, Woldeyes, R.A, Fraser, J.S, DeGrado, W.F.
Deposit date:2016-11-02
Release date:2017-08-23
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:XFEL structures of the influenza M2 proton channel: Room temperature water networks and insights into proton conduction.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5UGK
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BU of 5ugk by Molmil
Zinc-Binding Structure of a Catalytic Amyloid from Solid-State NMR Spectroscopy
Descriptor: ILE-HIS-VAL-HIS-LEU-GLN-ILE, ZINC ION
Authors:Lee, M, Wang, T, Makhlynets, O.V, Wu, Y, Polizzi, N, Wu, H, Gosavi, P.M, Korendovych, I.V, DeGrado, W.F, Hong, M.
Deposit date:2017-01-09
Release date:2017-05-31
Last modified:2023-06-14
Method:SOLID-STATE NMR
Cite:Zinc-binding structure of a catalytic amyloid from solid-state NMR.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5V2Q
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BU of 5v2q by Molmil
CaV beta2a subunit: CaV1.2 AID-CEN complex
Descriptor: 1,3-bis(bromomethyl)benzene, CHLORIDE ION, Voltage-dependent L-type calcium channel subunit alpha-1C, ...
Authors:Findeisen, F, Campiglio, M, Jo, H, Rumpf, C.H, Pope, L, Flucher, B, Degrado, W.F, Minor, D.L.
Deposit date:2017-03-06
Release date:2017-07-19
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Stapled Voltage-Gated Calcium Channel (CaV) alpha-Interaction Domain (AID) Peptides Act As Selective Protein-Protein Interaction Inhibitors of CaV Function.
ACS Chem Neurosci, 8, 2017
5V2O
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BU of 5v2o by Molmil
De Novo Design of Novel Covalent Constrained Meso-size Peptide Scaffolds with Unique Tertiary Structures
Descriptor: 1,3,5-BENZENETRICARBOXYLIC ACID, GLYCEROL, NONAETHYLENE GLYCOL, ...
Authors:Dang, B, Wu, H, Mulligan, V.K, Mravic, M, Wu, Y, Lemmin, T, Ford, A, Silva, D, Baker, D, DeGrado, W.F.
Deposit date:2017-03-06
Release date:2017-10-04
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:De novo design of covalently constrained mesosize protein scaffolds with unique tertiary structures.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5UM1
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BU of 5um1 by Molmil
XFEL structure of influenza A M2 wild type TM domain at intermediate pH in the lipidic cubic phase at room temperature
Descriptor: CALCIUM ION, CHLORIDE ION, Matrix protein 2
Authors:Thomaston, J.L, Woldeyes, R.A, Fraser, J.S, DeGrado, W.F.
Deposit date:2017-01-25
Release date:2017-08-23
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.451 Å)
Cite:XFEL structures of the influenza M2 proton channel: Room temperature water networks and insights into proton conduction.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5V2P
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BU of 5v2p by Molmil
CaV beta2a subunit: CaV1.2 AID-CAP complex
Descriptor: 1,3-bis(bromomethyl)benzene, NICKEL (II) ION, PENTAETHYLENE GLYCOL, ...
Authors:Findeisen, F, Campiglio, M, Jo, H, Rumpf, C.H, Pope, L, Flucher, B, Degrado, W.F, Minor, D.L.
Deposit date:2017-03-06
Release date:2017-07-19
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2 Å)
Cite:Stapled Voltage-Gated Calcium Channel (CaV) alpha-Interaction Domain (AID) Peptides Act As Selective Protein-Protein Interaction Inhibitors of CaV Function.
ACS Chem Neurosci, 8, 2017
5V2G
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BU of 5v2g by Molmil
De Novo Design of Novel Covalent Constrained Meso-size Peptide Scaffolds with Unique Tertiary Structures
Descriptor: 1,3,5-tris(bromomethyl)benzene, 20-mer Peptide
Authors:Dang, B, Wu, H, Mulligan, V.K, Mravic, M, Wu, Y, Lemmin, T, Ford, A, Silva, D, Baker, D, DeGrado, W.F.
Deposit date:2017-03-03
Release date:2017-09-27
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:De novo design of covalently constrained mesosize protein scaffolds with unique tertiary structures.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5WLL
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BU of 5wll by Molmil
De Novo Design of Polynuclear Transition Metal Clusters in Helix Bundles-4DH1
Descriptor: GLYCEROL, Helical Bundle 4DH1, ZINC ION
Authors:Zhang, S.-Q, Liu, L, DeGrado, W.F.
Deposit date:2017-07-27
Release date:2018-01-03
Last modified:2020-01-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:De Novo Design of Tetranuclear Transition Metal Clusters Stabilized by Hydrogen-Bonded Networks in Helical Bundles.
J. Am. Chem. Soc., 140, 2018
5WLJ
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BU of 5wlj by Molmil
De Novo Design of Polynuclear Transition Metal Clusters in Helix Bundles-4EH1
Descriptor: De Novo Metal Binding Helical Bundle, 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 (1.6 Å)
Cite:De Novo Design of Tetranuclear Transition Metal Clusters Stabilized by Hydrogen-Bonded Networks in Helical Bundles.
J. Am. Chem. Soc., 140, 2018
5WLM
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BU of 5wlm by Molmil
De Novo Design of Polynuclear Transition Metal Clusters in Helix Bundles-4DH2
Descriptor: Helical Bundle 4DH2, 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 (1.95 Å)
Cite:De Novo Design of Tetranuclear Transition Metal Clusters Stabilized by Hydrogen-Bonded Networks in Helical Bundles.
J. Am. Chem. Soc., 140, 2018
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
5WOC
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BU of 5woc by Molmil
De Novo Design of Covalently Constrained Meso-size Protein Scaffolds with Unique Tertiary Structures
Descriptor: (3-methylphenyl)methanol, SER-PRO-GLU-GLU-ARG-ALA-GLN-LEU-CYS-THR-ALA-ALA-GLU-LYS-ALA-ASP-GLU-LEU-GLY
Authors:Wu, H, Wu, Y, DeGrado, W.F.
Deposit date:2017-08-01
Release date:2017-10-04
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:De novo design of covalently constrained mesosize protein scaffolds with unique tertiary structures.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017

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