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1U7M
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BU of 1u7m by Molmil
Solution structure of a diiron protein model: Due Ferri(II) turn mutant
分子名称: Four-helix bundle model, ZINC ION
著者Maglio, O, Nastri, F, Calhoun, J.R, Lahr, S, Pavone, V, DeGrado, W.F, Lombardi, A.
登録日2004-08-04
公開日2005-03-01
最終更新日2024-05-29
実験手法SOLUTION NMR
主引用文献Analysis and Design of Turns in alpha-Helical Hairpins
J.Mol.Biol., 346, 2005
1U7J
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BU of 1u7j by Molmil
Solution structure of a diiron protein model
分子名称: Four-helix bundle model, ZINC ION
著者Maglio, O, Nastri, F, Calhoun, J.R, Lahr, S, Pavone, V, DeGrado, W.F, Lombardi, A.
登録日2004-08-04
公開日2005-03-01
最終更新日2024-05-29
実験手法SOLUTION NMR
主引用文献Analysis and Design of Turns in alpha-Helical Hairpins
J.Mol.Biol., 346, 2005
3AL1
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BU of 3al1 by Molmil
DESIGNED PEPTIDE ALPHA-1, RACEMIC P1BAR FORM
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, ETHANOLAMINE, PROTEIN (D, ...
著者Patterson, W.R, Anderson, D.H, Degrado, W.F, Cascio, D, Eisenberg, D.
登録日1998-10-26
公開日1998-11-04
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (0.75 Å)
主引用文献Centrosymmetric bilayers in the 0.75 A resolution structure of a designed alpha-helical peptide, D,L-Alpha-1.
Protein Sci., 8, 1999
2HZ8
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BU of 2hz8 by Molmil
QM/MM structure refined from NMR-structure of a single chain diiron protein
分子名称: De novo designed diiron protein, ZINC ION
著者Calhoun, J.R, Liu, W, Spiegel, K, Dal Peraro, M, Klein, M.L, Wand, A.J, DeGrado, W.F.
登録日2006-08-08
公開日2007-07-17
最終更新日2024-05-29
実験手法SOLUTION NMR
主引用文献Solution NMR structure of a designed metalloprotein and complementary molecular dynamics refinement.
Structure, 16, 2008
1NVO
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BU of 1nvo by Molmil
Solution structure of a four-helix bundle model, apo-DF1
分子名称: Homodimeric Alpha2 Four-Helix Bundle
著者Maglio, O, Nastri, F, Pavone, V, Lombardi, A, DeGrado, W.F.
登録日2003-02-04
公開日2003-03-25
最終更新日2022-02-23
実験手法SOLUTION NMR
主引用文献Preorganization of molecular binding sites in designed diiron proteins
Proc.Natl.Acad.Sci.USA, 100, 2003
2A3D
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BU of 2a3d by Molmil
SOLUTION STRUCTURE OF A DE NOVO DESIGNED SINGLE CHAIN THREE-HELIX BUNDLE (A3D)
分子名称: PROTEIN (DE NOVO THREE-HELIX BUNDLE)
著者Walsh, S.T.R, Cheng, H, Bryson, J.W, Roder, H, Degrado, W.F.
登録日1999-04-01
公開日1999-05-05
最終更新日2023-12-27
実験手法SOLUTION NMR
主引用文献Solution structure and dynamics of a de novo designed three-helix bundle protein.
Proc.Natl.Acad.Sci.USA, 96, 1999
7BEY
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BU of 7bey by Molmil
Het-N2-SO3- - De novo designed three-helix heterodimer with Cysteine S-sulfate at the N2 position of the alpha-helix
分子名称: 'Cys-N2-SO3-' Strand, 'Positive' Strand, SULFATE ION
著者McEwen, A.G, Poussin-Courmontagne, P, Naudin, E.A, DeGrado, W.F, Torbeev, V.
登録日2021-01-06
公開日2021-03-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Acyl Transfer Catalytic Activity in De Novo Designed Protein with N-Terminus of alpha-Helix As Oxyanion-Binding Site.
J.Am.Chem.Soc., 143, 2021
5WLK
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BU of 5wlk by Molmil
De Novo Design of Polynuclear Transition Metal Clusters in Helix Bundles-4EH2
分子名称: Helical Bundle 4EH2, ZINC ION
著者Zhang, S.-Q, Liu, L, DeGrado, W.F.
登録日2017-07-27
公開日2018-01-03
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献De Novo Design of Tetranuclear Transition Metal Clusters Stabilized by Hydrogen-Bonded Networks in Helical Bundles.
J. Am. Chem. Soc., 140, 2018
6OUG
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BU of 6oug by Molmil
Structure of drug-resistant V27A mutant of the influenza M2 proton channel bound to spiroadamantyl amine inhibitor, TM + cytosolic helix construct
分子名称: (1r,1'S,3'S,5'S,7'S)-spiro[cyclohexane-1,2'-tricyclo[3.3.1.1~3,7~]decan]-4-amine, Matrix protein 2
著者Thomaston, J.L, Liu, L, DeGrado, W.F.
登録日2019-05-04
公開日2020-01-15
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (3.01 Å)
主引用文献X-ray Crystal Structures of the Influenza M2 Proton Channel Drug-Resistant V27A Mutant Bound to a Spiro-Adamantyl Amine Inhibitor Reveal the Mechanism of Adamantane Resistance.
Biochemistry, 59, 2020
6MCT
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BU of 6mct by Molmil
A designed pentameric membrane protein stabilized by van der Waals interaction
分子名称: (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, SULFATE ION, mini-eVgL membrane protein
著者Mravic, M, Liu, L, Degrado, W.F.
登録日2018-09-02
公開日2019-04-03
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Packing of apolar side chains enables accurate design of highly stable membrane proteins.
Science, 363, 2019
6Z0M
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BU of 6z0m by Molmil
Het-Ncap - De novo designed three-helix heterodimer with Cysteine at the Ncap position of the alpha-helix
分子名称: Cys-Ncap strand, Positive Strand, SULFATE ION, ...
著者McEwen, A.G, Poussin-Courmontagne, P, Naudin, E.A, DeGrado, W.F, Torbeev, V.
登録日2020-05-09
公開日2021-03-17
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Acyl Transfer Catalytic Activity in De Novo Designed Protein with N-Terminus of alpha-Helix As Oxyanion-Binding Site.
J.Am.Chem.Soc., 143, 2021
6Z0L
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BU of 6z0l by Molmil
Het-N2 - De novo designed three-helix heterodimer with Cysteine at the N2 position of the alpha-helix
分子名称: CADMIUM ION, Cys-N2 Strand, Positive Strand, ...
著者McEwen, A.G, Poussin-Courmontagne, P, Naudin, E.A, DeGrado, W.F, Torbeev, V.
登録日2020-05-09
公開日2021-03-17
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.33 Å)
主引用文献Acyl Transfer Catalytic Activity in De Novo Designed Protein with N-Terminus of alpha-Helix As Oxyanion-Binding Site.
J.Am.Chem.Soc., 143, 2021
7JRQ
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BU of 7jrq by Molmil
Crystallographically Characterized De Novo Designed Mn-Diphenylporphyrin Binding Protein
分子名称: CHLORIDE ION, GLYCEROL, MPP1, ...
著者Mann, S.I, DeGrado, W.F.
登録日2020-08-12
公開日2021-01-13
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献De Novo Design, Solution Characterization, and Crystallographic Structure of an Abiological Mn-Porphyrin-Binding Protein Capable of Stabilizing a Mn(V) Species.
J.Am.Chem.Soc., 143, 2021
7JH6
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BU of 7jh6 by Molmil
De novo designed two-domain di-Zn(II) and porphyrin-binding protein
分子名称: NONAETHYLENE GLYCOL, Two-domain di-Zn(II) and porphyrin-binding protein, ZINC ION, ...
著者Schmidt, N, Liu, L, DeGrado, W.F.
登録日2020-07-20
公開日2020-12-09
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (3.5 Å)
主引用文献Allosteric cooperation in a de novo-designed two-domain protein.
Proc.Natl.Acad.Sci.USA, 117, 2020
8TNB
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BU of 8tnb by Molmil
De novo designed protein binds poly ADP ribose polymerase inhibitors (PARPi) - holo mefuparib
分子名称: 5-fluoro-2-{4-[(methylamino)methyl]phenyl}-1-benzofuran-7-carboxamide, De novo designed protein
著者Lu, L, DeGrado, W.F.
登録日2023-08-01
公開日2024-04-24
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献De novo design of drug-binding proteins with predictable binding energy and specificity.
Science, 384, 2024
8TNC
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BU of 8tnc by Molmil
De novo designed protein binds poly ADP ribose polymerase inhibitors (PARPi) - holo niraparib
分子名称: 2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide, De novo designed protein
著者Lu, L, DeGrado, W.F.
登録日2023-08-01
公開日2024-04-24
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献De novo design of drug-binding proteins with predictable binding energy and specificity.
Science, 384, 2024
8TN1
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BU of 8tn1 by Molmil
De novo designed protein binds poly ADP ribose polymerase inhibitors (PARPi) - apo
分子名称: De novo designed 4 helix bundles, SULFATE ION
著者Lu, L, DeGrado, W.F.
登録日2023-08-01
公開日2024-04-24
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献De novo design of drug-binding proteins with predictable binding energy and specificity.
Science, 384, 2024
8TND
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BU of 8tnd by Molmil
De novo designed protein binds poly ADP ribose polymerase inhibitors (PARPi) - holo veliparib
分子名称: (2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium, De novo designed protein, SULFATE ION
著者Lu, L, DeGrado, W.F.
登録日2023-08-01
公開日2024-04-24
実験手法X-RAY DIFFRACTION (1.29 Å)
主引用文献De novo design of drug-binding proteins with predictable binding energy and specificity.
Science, 384, 2024
8TN6
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BU of 8tn6 by Molmil
De novo designed protein binds poly ADP ribose polymerase inhibitors (PARPi) - holo rucaparib
分子名称: De novo designed protein, Rucaparib
著者Lu, L, DeGrado, W.F.
登録日2023-08-01
公開日2024-04-24
実験手法X-RAY DIFFRACTION (1.36 Å)
主引用文献De novo design of drug-binding proteins with predictable binding energy and specificity.
Science, 384, 2024
7UDV
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BU of 7udv by Molmil
Designed pentameric proton channel LLQL
分子名称: De novo designed proton channel LLQL
著者Kratochvil, H.T, Thomaston, J.L, Liu, L, DeGrado, W.F.
登録日2022-03-20
公開日2022-04-06
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Transient water wires mediate selective proton transport in designed channel proteins.
Nat.Chem., 15, 2023
7UDZ
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BU of 7udz by Molmil
Designed pentameric proton channel LQLL
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, De novo designed pentameric proton channel LQLL
著者Kratochvil, H.T, Thomaston, J.L, Mravic, M, Nicoludis, J.M, Liu, L, DeGrado, W.F.
登録日2022-03-20
公開日2022-04-06
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Transient water wires mediate selective proton transport in designed channel proteins.
Nat.Chem., 15, 2023
7UDW
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BU of 7udw by Molmil
Designed pentameric proton channel QQLL
分子名称: De novo designed pentameric proton channel QQLL
著者Kratochvil, H.T, Thomaston, J.L, Mravic, M, Nicoludis, J, Liu, L, DeGrado, W.F.
登録日2022-03-20
公開日2022-04-06
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Transient water wires mediate selective proton transport in designed channel proteins.
Nat.Chem., 15, 2023
7UDY
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BU of 7udy by Molmil
Designed pentameric channel QLLL
分子名称: (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, Designed channel QLLL
著者Kratochvil, H.T, Thomaston, J.L, Liu, L, DeGrado, W.F.
登録日2022-03-20
公開日2022-04-06
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Transient water wires mediate selective proton transport in designed channel proteins.
Nat.Chem., 15, 2023
7UDX
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BU of 7udx by Molmil
Designed pentameric proton channel QLQL
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, De novo designed pentameric proton channel QLQL
著者Kratochvil, H.T, Thomaston, J.L, Liu, L, DeGrado, W.F.
登録日2022-03-20
公開日2022-04-06
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.99 Å)
主引用文献Transient water wires mediate selective proton transport in designed channel proteins.
Nat.Chem., 15, 2023
3LBW
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BU of 3lbw by Molmil
High resolution crystal structure of transmembrane domain of M2
分子名称: 4-bromobenzoic acid, DI(HYDROXYETHYL)ETHER, M2 protein, ...
著者Acharya, R, Polishchuk, A.L, DeGrado, W.F.
登録日2010-01-08
公開日2010-07-28
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Structure and mechanism of proton transport through the transmembrane tetrameric M2 protein bundle of the influenza A virus.
Proc.Natl.Acad.Sci.USA, 107, 2010

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