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7LVJ
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BU of 7lvj by Molmil
CASP8 isoform G DED domain
Descriptor: Isoform 9 of Caspase-8
Authors:Weichert, K, Lu, F, Kodandapani, L, Sauder, J.M.
Deposit date:2021-02-25
Release date:2022-03-02
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Caspase-8 Variant G Regulates Rheumatoid Arthritis Fibroblast-Like Synoviocyte Aggressive Behavior.
ACR Open Rheumatol, 4, 2022
6ZRT
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BU of 6zrt by Molmil
Crystal structure of SARS CoV2 main protease in complex with inhibitor Telaprevir
Descriptor: (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, DIMETHYL SULFOXIDE, Main Protease
Authors:Oerlemans, R, Wang, W, Lunev, S, Domling, A, Groves, M.R.
Deposit date:2020-07-14
Release date:2020-08-12
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Repurposing the HCV NS3-4A protease drug boceprevir as COVID-19 therapeutics.
Rsc Med Chem, 12, 2020
5GZB
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BU of 5gzb by Molmil
Crystal Structure of Transcription Factor TEAD4 in Complex with M-CAT DNA
Descriptor: DNA (5'-D(*GP*AP*GP*AP*GP*GP*AP*AP*TP*GP*CP*AP*A)-3'), DNA (5'-D(*TP*TP*GP*CP*AP*TP*TP*CP*CP*TP*CP*TP*C)-3'), GLYCEROL, ...
Authors:He, F, Shi, Z.B, Zhou, Z.C.
Deposit date:2016-09-28
Release date:2017-04-19
Last modified:2017-08-09
Method:X-RAY DIFFRACTION (2.704 Å)
Cite:DNA-binding mechanism of the Hippo pathway transcription factor TEAD4
Oncogene, 36, 2017
7K7Z
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BU of 7k7z by Molmil
Structure of a hit for G Protein Coupled Receptor Kinase 2 (GRK2) Inhibitor for the Potential Treatment of Heart Failure
Descriptor: 3-benzyl-7-(1H-pyrazol-4-yl)quinazolin-4(3H)-one, Beta-adrenergic receptor kinase 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
Authors:Spurlino, J.C, Milligan, C.
Deposit date:2020-09-24
Release date:2020-10-28
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.606087 Å)
Cite:Hit-to-lead optimization and discovery of a potent, and orally bioavailable G protein coupled receptor kinase 2 (GRK2) inhibitor.
Bioorg.Med.Chem.Lett., 30, 2020
6ZRU
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BU of 6zru by Molmil
Crystal structure of SARS CoV2 main protease in complex with inhibitor Boceprevir
Descriptor: DIMETHYL SULFOXIDE, Main Protease, boceprevir (bound form)
Authors:Oerlemans, R, Wang, W, Lunev, S, Domling, A, Groves, M.R.
Deposit date:2020-07-14
Release date:2020-08-12
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Repurposing the HCV NS3-4A protease drug boceprevir as COVID-19 therapeutics.
Rsc Med Chem, 12, 2020
5H6V
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BU of 5h6v by Molmil
Structure of Zika virus protease in complex with a dipeptide inhibitor
Descriptor: (S)-2-acetamido-6-amino-N-((S)-5-guanidino-1-oxopentan-2-yl)hexanamide, Genome polyprotein
Authors:Zhang, Z, Chen, M.
Deposit date:2016-11-15
Release date:2017-06-14
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.422 Å)
Cite:Structural Dynamics of Zika Virus NS2B-NS3 Protease Binding to Dipeptide Inhibitors
Structure, 25, 2017
7L0K
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BU of 7l0k by Molmil
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM784 (3-(1-(3-methyl-4-((6-(trifluoromethyl)pyridin-3-yl)methyl)-1H-pyrrole-2-carboxamido)ethyl)-1H-pyrazole-5-carboxamide)
Descriptor: 3-{(1R)-1-[(3-methyl-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrrole-2-carbonyl)amino]ethyl}-1H-pyrazole-5-carboxamide, Dihydroorotate dehydrogenase (quinone), mitochondrial, ...
Authors:Deng, X, Phillips, M, Tomchick, D.
Deposit date:2020-12-11
Release date:2021-05-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series.
J.Med.Chem., 64, 2021
7KZY
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BU of 7kzy by Molmil
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM778 (3-methyl-N-(1-(5-methyl-1H-pyrazol-3-yl)ethyl)-4-(1-(6-(trifluoromethyl)pyridin-3-yl)cyclopropyl)-1H-pyrrole-2-carboxamide)
Descriptor: 3-methyl-N-[(1R)-1-(5-methyl-1H-pyrazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide, Dihydroorotate dehydrogenase (quinone), mitochondrial, ...
Authors:Deng, X, Phillips, M, Tomchick, D.
Deposit date:2020-12-10
Release date:2021-05-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series.
J.Med.Chem., 64, 2021
7KYK
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BU of 7kyk by Molmil
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM589 (ethyl 3-methyl-4-((4-(trifluoromethyl)benzo[d]oxazol-7-yl)methyl)-1H-pyrrole-2-carboxylate)
Descriptor: Dihydroorotate dehydrogenase (quinone), mitochondrial, FLAVIN MONONUCLEOTIDE, ...
Authors:Deng, X, Phillips, M, Tomchick, D.
Deposit date:2020-12-08
Release date:2021-05-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series.
J.Med.Chem., 64, 2021
7KZ4
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BU of 7kz4 by Molmil
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM705 (N-(1-(1H-1,2,4-triazol-3-yl)ethyl)-3-methyl-4-(1-(6-(trifluoromethyl)pyridin-3-yl)cyclopropyl)-1H-pyrrole-2-carboxamide)
Descriptor: 3-methyl-N-[(1R)-1-(1H-1,2,4-triazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide, Dihydroorotate dehydrogenase (quinone), mitochondrial, ...
Authors:Deng, X, Phillips, M, Tomchick, D.
Deposit date:2020-12-09
Release date:2021-05-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series.
J.Med.Chem., 64, 2021
7KYV
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BU of 7kyv by Molmil
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM634 (3-methyl-N-(1-(5-methylisoxazol-3-yl)ethyl)-4-(4-(trifluoromethyl)benzyl)-1H-pyrrole-2-carboxamide)
Descriptor: 3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxamide, Dihydroorotate dehydrogenase (quinone), mitochondrial, ...
Authors:Deng, X, Phillips, M, Tomchick, D.
Deposit date:2020-12-08
Release date:2021-05-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series.
J.Med.Chem., 64, 2021
7KYY
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BU of 7kyy by Molmil
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM697 (3-methyl-N-(1-(5-methylisoxazol-3-yl)ethyl)-4-(6-(trifluoromethyl)-1H-indol-3-yl)-1H-pyrrole-2-carboxamide)
Descriptor: 3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1H-indol-3-yl]-1H-pyrrole-2-carboxamide, Dihydroorotate dehydrogenase (quinone), mitochondrial, ...
Authors:Deng, X, Phillips, M, Tomchick, D.
Deposit date:2020-12-09
Release date:2021-05-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series.
J.Med.Chem., 64, 2021
7L01
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BU of 7l01 by Molmil
Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM782 (N-(1-(5-cyano-1H-pyrazol-3-yl)ethyl)-3-methyl-4-(1-(6-(trifluoromethyl)pyridin-3-yl)cyclopropyl)-1H-pyrrole-2-carboxamide)
Descriptor: Dihydroorotate dehydrogenase (quinone), mitochondrial, FLAVIN MONONUCLEOTIDE, ...
Authors:Deng, X, Phillips, M, Tomchick, D.
Deposit date:2020-12-10
Release date:2021-05-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series.
J.Med.Chem., 64, 2021
4ID1
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BU of 4id1 by Molmil
HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor
Descriptor: (2S)-tert-butoxy[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid, Gag-Pol polyprotein, SULFATE ION
Authors:Feng, L, Kvaratskhelia, M.
Deposit date:2012-12-11
Release date:2013-05-01
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Allosteric integrase inhibitor potency is determined through the inhibition of HIV-1 particle maturation.
Proc.Natl.Acad.Sci.USA, 110, 2013
3I17
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BU of 3i17 by Molmil
Crystal structure of the apo R132K:L121E mutant of cellular retinoic acid-binding protein II at 1.68 angstrom resolution
Descriptor: Cellular retinoic acid-binding protein 2
Authors:Jia, X, Watson, C.T, Geiger, J.H.
Deposit date:2009-06-25
Release date:2009-07-28
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Elucidating the exact role of engineered CRABPII residues for the formation of a retinal protonated Schiff base.
Proteins, 77, 2009
6A5F
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BU of 6a5f by Molmil
The structure of [4+2] and [6+4] cyclase in the biosynthetic pathway of nargenicin
Descriptor: NgnD
Authors:Zhang, B, Ge, H.M.
Deposit date:2018-06-23
Release date:2019-02-06
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Enzyme-catalysed [6+4] cycloadditions in the biosynthesis of natural products.
Nature, 568, 2019
7MK1
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BU of 7mk1 by Molmil
Structure of a protein-modified aptamer complex
Descriptor: Antiviral innate immune response receptor RIG-I, DNA (41-MER), MAGNESIUM ION, ...
Authors:Ren, X, Pyle, A.M.
Deposit date:2021-04-21
Release date:2021-11-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Evolving A RIG-I Antagonist: A Modified DNA Aptamer Mimics Viral RNA.
J.Mol.Biol., 433, 2021
7CDW
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BU of 7cdw by Molmil
Crystal Structure of Mycobacterium Tuberculosis Elongation Factor G1
Descriptor: Elongation factor G, GUANOSINE-5'-DIPHOSPHATE
Authors:Gao, X, Cui, S.
Deposit date:2020-06-20
Release date:2021-09-22
Last modified:2022-02-16
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal Structure of Mycobacterium tuberculosis Elongation Factor G1.
Front Mol Biosci, 8, 2021
5FAZ
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BU of 5faz by Molmil
Crystal structure of the Q108K:K40L:T51V mutant of human Cellular Retinol Binding Protein II in complex with All-trans-Retinal after 24 hours of incubation at 1.4 Angstrom Resolution
Descriptor: ACETATE ION, RETINAL, Retinol-binding protein 2
Authors:Nosrati, M, Nossoni, Z, Geiger, J.H.
Deposit date:2015-12-13
Release date:2016-12-14
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Crystal structure of the Q108K:K40L:T51V mutant of human Cellular Retinol Binding Protein II in complex with All-trans-Retinal after 24 hours of incubation at 1.54 Angstrom Resolution
To Be Published
5FEN
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BU of 5fen by Molmil
Crystal structure of the Q108K:K40L:T53C mutant of human Cellular Retinol Binding Protein II in complex with All-trans-Retinal after 24 hours of incubation at 1.55 Angstrom Resolution
Descriptor: ACETATE ION, RETINAL, Retinol-binding protein 2
Authors:Nossoni, Z, Nosrati, M, Geiger, J.H.
Deposit date:2015-12-17
Release date:2016-12-21
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Crystal structure of the Q108K:K40L:T53C mutant of human Cellular Retinol Binding Protein II in complex with All-trans-Retinal after 24 hours of incubation at 1.55 Angstrom Resolution
To Be Published
6A5G
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BU of 6a5g by Molmil
The structure of [4+2] and [6+4] cyclase in the biosynthetic pathway of streptoseomycin
Descriptor: [4+2] and [4+6] cyclase StmD
Authors:Zhang, B, Ge, H.M.
Deposit date:2018-06-23
Release date:2019-02-06
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Enzyme-catalysed [6+4] cycloadditions in the biosynthesis of natural products.
Nature, 568, 2019
6A5H
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BU of 6a5h by Molmil
The structure of [4+2] and [6+4] cyclase in the biosynthetic pathway of unidentified natural product
Descriptor: 101015D
Authors:Zhang, B, Ge, H.M.
Deposit date:2018-06-23
Release date:2019-02-06
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.618 Å)
Cite:Enzyme-catalysed [6+4] cycloadditions in the biosynthesis of natural products.
Nature, 568, 2019
5U6G
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BU of 5u6g by Molmil
Crystal Structure of the holo Domain-Swapped Dimer mutant Q108K:K40D Human Cellular Retinol Binding Protein II bound with all trans retinal
Descriptor: RETINAL, Retinol-binding protein 2
Authors:Assar, Z, Geiger, J.H.
Deposit date:2016-12-08
Release date:2017-10-18
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal Structure of the holo Domain-Swapped Dimer mutant Q108K:K40D Human Cellular Retinol Binding Protein II bound with all trans retinal
To Be Published
5YUD
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BU of 5yud by Molmil
Flagellin derivative in complex with the NLR protein NAIP5
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, Baculoviral IAP repeat-containing protein 1e, Phase 2 flagellin,Flagellin
Authors:Yang, X.R, Yang, F, Wang, W.G, Lin, G.Z.
Deposit date:2017-11-21
Release date:2018-01-03
Last modified:2024-03-27
Method:ELECTRON MICROSCOPY (4.28 Å)
Cite:Structural basis for specific flagellin recognition by the NLR protein NAIP5.
Cell Res., 28, 2018
5ZIT
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BU of 5zit by Molmil
Crystal structure of human Enterovirus D68 RdRp in complex with NADPH
Descriptor: DI(HYDROXYETHYL)ETHER, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, RdRp
Authors:Wang, M.L, Li, L, Chen, Y.P, Jiang, H, Zhang, Y, Su, D.
Deposit date:2018-03-17
Release date:2019-04-17
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (3.196 Å)
Cite:Structure of the enterovirus D68 RNA-dependent RNA polymerase in complex with NADPH implicates an inhibitor binding site in the RNA template tunnel.
J.Struct.Biol., 2020

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PDB entries from 2024-07-17

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