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7S5B
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BU of 7s5b by Molmil
Unbound State of a De novo designed Protein Binder to the Human Interleukin-7 Receptor
Descriptor: Miniprotein Binder
Authors:Walsh, S.T.R, Cao, L, Baker, D.
Deposit date:2021-09-10
Release date:2022-05-11
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Design of protein-binding proteins from the target structure alone.
Nature, 605, 2022
3TYQ
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BU of 3tyq by Molmil
SAR development and discovery of potent indole-based inhibitors of the hepatitis c virus NS5B polymerase
Descriptor: 5-ethyl-1-(2-fluoro-5-nitrobenzyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid, PHOSPHATE ION, RNA-directed RNA polymerase
Authors:Lesburg, C.A, Chen, K.X.
Deposit date:2011-09-26
Release date:2012-02-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:A Novel Class of Highly Potent Irreversible Hepatitis C Virus NS5B Polymerase Inhibitors.
J.Med.Chem., 55, 2012
8X84
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BU of 8x84 by Molmil
The cryo-EM structure of insect gustatory receptor Gr43a I418A from Drosophila melanogaster in complex with fructose and calcium
Descriptor: CALCIUM ION, Gustatory receptor for sugar taste 43a, beta-D-fructofuranose
Authors:Ma, D, Guo, J.
Deposit date:2023-11-27
Release date:2024-02-07
Last modified:2024-03-06
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Structural basis for sugar perception by Drosophila gustatory receptors.
Science, 383, 2024
8X83
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BU of 8x83 by Molmil
The cryo-EM structure of insect gustatory receptor Gr43a I418A from Drosophila melanogaster in complex with fructose
Descriptor: Gustatory receptor for sugar taste 43a, SODIUM ION, beta-D-fructofuranose
Authors:Ma, D, Guo, J.
Deposit date:2023-11-27
Release date:2024-02-07
Last modified:2024-03-06
Method:ELECTRON MICROSCOPY (2.8 Å)
Cite:Structural basis for sugar perception by Drosophila gustatory receptors.
Science, 383, 2024
8X82
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BU of 8x82 by Molmil
The cryo-EM structure of insect gustatory receptor Gr43a I418A from Drosophila melanogaster
Descriptor: Gustatory receptor for sugar taste 43a
Authors:Ma, D, Guo, J.
Deposit date:2023-11-27
Release date:2024-02-07
Last modified:2024-03-06
Method:ELECTRON MICROSCOPY (2.8 Å)
Cite:Structural basis for sugar perception by Drosophila gustatory receptors.
Science, 383, 2024
4N9J
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BU of 4n9j by Molmil
Crystal structure of the cryptic polo box domain of human Plk4
Descriptor: CHLORIDE ION, SULFATE ION, Serine/threonine-protein kinase PLK4
Authors:Ku, B, Kim, J.H, Lee, K.S, Kim, S.J.
Deposit date:2013-10-21
Release date:2014-07-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.601 Å)
Cite:Molecular basis for unidirectional scaffold switching of human Plk4 in centriole biogenesis.
Nat.Struct.Mol.Biol., 21, 2014
7MBO
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BU of 7mbo by Molmil
FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR Milvexian (BMS-986177), IUPAC NAME:(6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6- oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11- (metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XIa light chain, Milvexian
Authors:Sheriff, S.
Deposit date:2021-04-01
Release date:2021-09-15
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (0.924 Å)
Cite:Discovery of Milvexian, a High-Affinity, Orally Bioavailable Inhibitor of Factor XIa in Clinical Studies for Antithrombotic Therapy.
J.Med.Chem., 65, 2022
5WH5
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BU of 5wh5 by Molmil
Crystal structure of the PDE4D2 catalytic domain in complex with inhibitor (R)-Zl-n-91
Descriptor: 1-[4-(difluoromethoxy)-3-{[(3R)-oxolan-3-yl]oxy}phenyl]-3-methylbutan-1-one, MAGNESIUM ION, ZINC ION, ...
Authors:Wang, H.
Deposit date:2017-07-14
Release date:2018-07-18
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Identification of a PDE4-Specific Pocket for the Design of Selective Inhibitors.
Biochemistry, 57, 2018
7RDH
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BU of 7rdh by Molmil
Crystal structure of the de novo designed binding protein H3mb in complex with the 1968 influenza A virus hemagglutinin
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, De novo designed protein H3mb, ...
Authors:Kadam, R.U, Wilson, I.A.
Deposit date:2021-07-09
Release date:2022-05-04
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Design of protein-binding proteins from the target structure alone.
Nature, 605, 2022
5GMZ
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BU of 5gmz by Molmil
Hepatitis B virus core protein Y132A mutant in complex with 4-methyl heteroaryldihydropyrimidine
Descriptor: (2S)-4,4-difluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid, CHLORIDE ION, Core protein, ...
Authors:Xu, Z.H, Zhou, Z.
Deposit date:2016-07-18
Release date:2016-08-10
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Design and Synthesis of Orally Bioavailable 4-Methyl Heteroaryldihydropyrimidine Based Hepatitis B Virus (HBV) Capsid Inhibitors
J.Med.Chem., 59, 2016
7B7V
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BU of 7b7v by Molmil
Structure of NUDT15 in complex with Acyclovir monophosphate
Descriptor: 2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl dihydrogen phosphate, CHLORIDE ION, MAGNESIUM ION, ...
Authors:Rehling, D, Stenmark, P.
Deposit date:2020-12-11
Release date:2021-05-19
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:NUDT15 polymorphism influences the metabolism and therapeutic effects of acyclovir and ganciclovir.
Nat Commun, 12, 2021
8SZZ
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BU of 8szz by Molmil
CryoEM Structure of Computationally Designed Nanocage O32-ZL4
Descriptor: O32-ZL4 Component A, O32-ZL4 Component B, SODIUM ION
Authors:Weidle, C, Borst, A.
Deposit date:2023-05-30
Release date:2023-11-01
Last modified:2023-12-27
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Accurate computational design of three-dimensional protein crystals.
Nat Mater, 22, 2023
6M19
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BU of 6m19 by Molmil
Template lasso peptide C24 mutant W14F
Descriptor: lasso peptide
Authors:Liu, X.H, Liu, T, Ma, X.J, Yu, J.H, Yang, D.H, Ma, M.
Deposit date:2020-02-25
Release date:2021-03-03
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Rational generation of lasso peptides based on biosynthetic gene mutations and site-selective chemical modifications.
Chem Sci, 12, 2021
5QTT
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BU of 5qtt by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate
Descriptor: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2019-10-16
Release date:2019-12-25
Last modified:2021-05-12
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Potent, Orally Bioavailable and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups.
J.Med.Chem., 63, 2019
5QTU
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BU of 5qtu by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate
Descriptor: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2019-10-16
Release date:2019-12-25
Last modified:2021-05-12
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Potent, Orally Bioavailable and Efficacious Macrocyclic Inhibitors of Factor XIa. Discovery of Pyridine-Based Macrocycles Possessing Phenylazole Carboxamide P1 Groups.
J.Med.Chem., 63, 2019
7N1J
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BU of 7n1j by Molmil
Crystal structure of FGFR4 domain 3 in complex with a de novo-designed mini-binder
Descriptor: Binder, Fibroblast growth factor receptor 4
Authors:Park, J.S, Lee, S.
Deposit date:2021-05-27
Release date:2022-04-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.99 Å)
Cite:Design of protein-binding proteins from the target structure alone.
Nature, 605, 2022
7N1K
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BU of 7n1k by Molmil
Crystal structure of a de novo-designed mini-protein targeting FGFR
Descriptor: Binder
Authors:Park, J.S, Lee, S.
Deposit date:2021-05-27
Release date:2022-04-06
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (3.01 Å)
Cite:Design of protein-binding proteins from the target structure alone.
Nature, 605, 2022
7N3T
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BU of 7n3t by Molmil
TrkA ECD complex with designed miniprotein ligand
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Jude, K.M, Cao, L, Garcia, K.C.
Deposit date:2021-06-01
Release date:2022-04-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Design of protein-binding proteins from the target structure alone.
Nature, 605, 2022
6KUT
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BU of 6kut by Molmil
Structure of influenza D virus polymerase bound to vRNA promoter in Mode B conformation (Class B2)
Descriptor: 3'-vRNA, 5'-vRNA, Polymerase 3, ...
Authors:Peng, Q, Peng, R, Qi, J, Gao, G.F, Shi, Y.
Deposit date:2019-09-02
Release date:2019-10-02
Last modified:2024-03-27
Method:ELECTRON MICROSCOPY (4.1 Å)
Cite:Structural insight into RNA synthesis by influenza D polymerase.
Nat Microbiol, 4, 2019
6KV5
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BU of 6kv5 by Molmil
Structure of influenza D virus apo polymerase
Descriptor: Polymerase 3, Polymerase PB2, RNA-directed RNA polymerase catalytic subunit
Authors:Peng, Q, Peng, R, Qi, J, Gao, G.F, Shi, Y.
Deposit date:2019-09-03
Release date:2019-10-02
Last modified:2024-03-27
Method:ELECTRON MICROSCOPY (4.6 Å)
Cite:Structural insight into RNA synthesis by influenza D polymerase.
Nat Microbiol, 4, 2019
5QQP
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BU of 5qqp by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
Descriptor: 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ...
Authors:Sheriff, S.
Deposit date:2019-05-20
Release date:2019-09-18
Last modified:2021-05-12
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability.
Bioorg.Med.Chem.Lett., 29, 2019
5NCZ
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BU of 5ncz by Molmil
mPI3Kd IN COMPLEX WITH inh1
Descriptor: 1,2-ETHANEDIOL, 4-azanyl-6-[[(1~{S})-1-[6-[3-[(dimethylamino)methyl]phenyl]-3-methyl-5-oxidanylidene-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
Authors:Petersen, J.
Deposit date:2017-03-06
Release date:2017-06-21
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Design and Synthesis of Soluble and Cell-Permeable PI3K delta Inhibitors for Long-Acting Inhaled Administration.
J. Med. Chem., 60, 2017
5QQO
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BU of 5qqo by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
Descriptor: 1,2-ETHANEDIOL, Coagulation factor XI, MET-ASP-ASP-ASP-ASP-LYS-MET-ASP-ASN-GLU-CYS-THR-THR-LYS-ILE-LYS-PRO-ARG, ...
Authors:Sheriff, S.
Deposit date:2019-05-20
Release date:2019-09-18
Last modified:2021-05-12
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure based design of macrocyclic factor XIa inhibitors: Discovery of cyclic P1 linker moieties with improved oral bioavailability.
Bioorg.Med.Chem.Lett., 29, 2019
5NCY
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BU of 5ncy by Molmil
mPI3Kd IN COMPLEX WITH inh1
Descriptor: 1,2-ETHANEDIOL, 4-azanyl-6-[[(1~{S})-1-(3-methyl-5-oxidanylidene-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ...
Authors:Petersen, J.
Deposit date:2017-03-06
Release date:2017-06-21
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Design and Synthesis of Soluble and Cell-Permeable PI3K delta Inhibitors for Long-Acting Inhaled Administration.
J. Med. Chem., 60, 2017
6ZOQ
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BU of 6zoq by Molmil
Oestrogen receptor ligand binding domain in complex with compound 16
Descriptor: Estrogen receptor, ~{N}-[4-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxy-phenyl]-1-(3-fluoranylpropyl)azetidin-3-amine
Authors:Breed, J.
Deposit date:2020-07-07
Release date:2021-01-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of AZD9833, a Potent and Orally Bioavailable Selective Estrogen Receptor Degrader and Antagonist.
J.Med.Chem., 63, 2020

221051

数据于2024-06-12公开中

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