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6B17
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BU of 6b17 by Molmil
Design of a short thermally stable alpha-helix embedded in a macrocycle
Descriptor: 3,3'-dimethyl-1,1'-biphenyl, Capped-strapped peptide
Authors:Wu, H, Acharyya, A, Wu, Y, Liu, L, Jo, H, Gai, F, DeGrado, W.F.
Deposit date:2017-09-17
Release date:2018-02-21
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Design of a Short Thermally Stable alpha-Helix Embedded in a Macrocycle.
Chembiochem, 19, 2018
6ANF
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BU of 6anf by Molmil
Design of a short thermo-stable alpha-helix embedded in a macrocycle
Descriptor: 3,3'-dimethyl-1,1'-biphenyl, Capped-strapped peptide
Authors:Wu, H, Acharyya, A, Wu, Y, Liu, L, Jo, H, Gai, F, DeGrado, W.F.
Deposit date:2017-08-13
Release date:2018-02-21
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Design of a Short Thermally Stable alpha-Helix Embedded in a Macrocycle.
Chembiochem, 19, 2018
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
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
8Z3S
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BU of 8z3s by Molmil
Activation mechanism and novel binding site of the BKCa channel activator CTIBD
Descriptor: 4-[4-(4-chlorophenyl)-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzene-1,3-diol, CALCIUM ION, CHOLESTEROL HEMISUCCINATE, ...
Authors:Lee, N, Kim, S, Jo, H, Lee, N.Y, Jin, M.S, Park, C.S.
Deposit date:2024-04-16
Release date:2024-07-31
Last modified:2024-09-11
Method:ELECTRON MICROSCOPY (3.9 Å)
Cite:Activation mechanism and novel binding sites of the BK Ca channel activator CTIBD.
Life Sci Alliance, 7, 2024
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
8TNB
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BU of 8tnb by Molmil
De novo designed protein binds poly ADP ribose polymerase inhibitors (PARPi) - holo mefuparib
Descriptor: 5-fluoro-2-{4-[(methylamino)methyl]phenyl}-1-benzofuran-7-carboxamide, De novo designed protein
Authors:Lu, L, DeGrado, W.F.
Deposit date:2023-08-01
Release date:2024-04-24
Method:X-RAY DIFFRACTION (1.4 Å)
Cite: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
Descriptor: 2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide, De novo designed protein
Authors:Lu, L, DeGrado, W.F.
Deposit date:2023-08-01
Release date:2024-04-24
Method:X-RAY DIFFRACTION (1.4 Å)
Cite: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
Descriptor: De novo designed 4 helix bundles, SULFATE ION
Authors:Lu, L, DeGrado, W.F.
Deposit date:2023-08-01
Release date:2024-04-24
Method:X-RAY DIFFRACTION (1.61 Å)
Cite: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
Descriptor: (2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium, De novo designed protein, SULFATE ION
Authors:Lu, L, DeGrado, W.F.
Deposit date:2023-08-01
Release date:2024-04-24
Method:X-RAY DIFFRACTION (1.29 Å)
Cite: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
Descriptor: De novo designed protein, Rucaparib
Authors:Lu, L, DeGrado, W.F.
Deposit date:2023-08-01
Release date:2024-04-24
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:De novo design of drug-binding proteins with predictable binding energy and specificity.
Science, 384, 2024
2MUW
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BU of 2muw by Molmil
NOE-based model of the influenza A virus N31S mutant (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
5ZXE
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BU of 5zxe by Molmil
Structure of a consensus sequence derived from the FGF family
Descriptor: CHLORIDE ION, Consensus sequence based basic form of fibroblast growth factor, GLYCEROL, ...
Authors:Tripathi, S.K, Mandalaparthy, V, Ramaswamy, S, Gosavi, S.
Deposit date:2018-05-19
Release date:2019-07-24
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Structure of a consensus sequence derived from the FGF family
To be published

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PDB entries from 2024-09-18

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