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9EEI
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BU of 9eei by Molmil
Crystal structure of the SARS-CoV-2 Omicron nsp5 main protease (Mpro) E166V mutant in complex with inhibitor GC376
Descriptor: 3C-like proteinase nsp5, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Authors:Neilsen, G, Kirby, K.A, Sarafianos, S.G.
Deposit date:2024-11-19
Release date:2025-06-18
Method:X-RAY DIFFRACTION (2.76 Å)
Cite:Strategy to overcome a nirmatrelvir resistance mechanism in the SARS-CoV-2 nsp5 protease.
Sci Adv, 11, 2025
9EET
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BU of 9eet by Molmil
Crystal structure of the SARS-CoV-2 nsp5 main protease (Mpro) E166V mutant in complex with inhibitor GC376
Descriptor: 3C-like proteinase nsp5, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Authors:Neilsen, G, Kirby, K.A, Sarafianos, S.G.
Deposit date:2024-11-19
Release date:2025-06-18
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Strategy to overcome a nirmatrelvir resistance mechanism in the SARS-CoV-2 nsp5 protease.
Sci Adv, 11, 2025
9IVP
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BU of 9ivp by Molmil
24-mer DARPin-apoferritin scaffold in complex with the maltose binding protein
Descriptor: DARPin,Ferritin heavy chain, N-terminally processed, Maltodextrin-binding protein
Authors:Lu, X, Yan, M, Zhang, H.M, Hao, Q.
Deposit date:2024-07-24
Release date:2025-06-04
Method:ELECTRON MICROSCOPY (3 Å)
Cite:A large, general and modular DARPin-apoferritin scaffold enables the visualization of small proteins by cryo-EM.
Iucrj, 12, 2025
7XF5
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BU of 7xf5 by Molmil
Full length human CLC-2 channel in apo state
Descriptor: Chloride channel protein 2
Authors:Wang, L.
Deposit date:2022-04-01
Release date:2023-05-03
Last modified:2023-11-15
Method:ELECTRON MICROSCOPY (3.9 Å)
Cite:Cryo-EM structures of ClC-2 chloride channel reveal the blocking mechanism of its specific inhibitor AK-42
Nat Commun, 14, 2023
7XJA
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BU of 7xja by Molmil
TMD masked refine map of human ClC-2
Descriptor: Chloride channel protein 2
Authors:Wang, L.
Deposit date:2022-04-15
Release date:2023-05-17
Last modified:2025-06-25
Method:ELECTRON MICROSCOPY (3.5 Å)
Cite:Cryo-EM structures of ClC-2 chloride channel reveal the blocking mechanism of its specific inhibitor AK-42
Nat Commun, 14, 2023
6X5Y
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BU of 6x5y by Molmil
IDO1 in complex with compound 4
Descriptor: 4-fluoro-N-{1-[5-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]cyclopropyl}benzamide, Indoleamine 2,3-dioxygenase 1
Authors:Lesburg, C.A, Lammens, A.
Deposit date:2020-05-27
Release date:2021-06-02
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Utilization of MetID and Structural Data to Guide Placement of Spiro and Fused Cyclopropyl Groups for the Synthesis of Low Dose IDO1 Inhibitors
To Be Published
6J1U
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BU of 6j1u by Molmil
influenza virus nucleoprotein with a specific inhibitor
Descriptor: Nucleoprotein, ~{N}-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
Authors:Pang, B, Zhang, W.Z, Zhang, H.M, Hao, Q.
Deposit date:2018-12-29
Release date:2020-01-01
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of a Novel Specific Inhibitor Targeting Influenza A Virus Nucleoprotein with Pleiotropic Inhibitory Effects on Various Steps of the Viral Life Cycle.
J.Virol., 95, 2021
7XED
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BU of 7xed by Molmil
Crystal Structure of OsCIE1-Ubox and OsUBC8 complex
Descriptor: U-box domain-containing protein 12, UBC core domain-containing protein
Authors:Zhang, Y, Yu, C.Z.
Deposit date:2022-03-30
Release date:2023-10-04
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Release of a ubiquitin brake activates OsCERK1-triggered immunity in rice.
Nature, 629, 2024
1BA2
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BU of 1ba2 by Molmil
D67R MUTANT OF D-RIBOSE-BINDING PROTEIN FROM ESCHERICHIA COLI
Descriptor: D-RIBOSE-BINDING PROTEIN
Authors:Bjorkman, A.J, Mowbray, S.L.
Deposit date:1998-04-19
Release date:1998-07-15
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Multiple open forms of ribose-binding protein trace the path of its conformational change.
J.Mol.Biol., 279, 1998
7JZW
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BU of 7jzw by Molmil
Cryo-EM structure of CRISPR-Cas surveillance complex with AcrIF4
Descriptor: CRISPR repeat sequence, CRISPR type I-F/YPEST-associated protein Csy1, CRISPR type I-F/YPEST-associated protein Csy2, ...
Authors:Chang, L, Li, Z, Gabel, C.
Deposit date:2020-09-02
Release date:2020-12-30
Last modified:2025-05-28
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Structural basis for inhibition of the type I-F CRISPR-Cas surveillance complex by AcrIF4, AcrIF7 and AcrIF14.
Nucleic Acids Res., 49, 2021
7JZX
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BU of 7jzx by Molmil
Cryo-EM structure of CRISPR-Cas surveillance complex with AcrIF7
Descriptor: AcrF7, CRISPR type I-F/YPEST-associated protein Csy3, CRISPR-associated endonuclease Cas6/Csy4, ...
Authors:Chang, L, Li, Z, Gabel, C.
Deposit date:2020-09-02
Release date:2020-12-30
Last modified:2025-05-14
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:Structural basis for inhibition of the type I-F CRISPR-Cas surveillance complex by AcrIF4, AcrIF7 and AcrIF14.
Nucleic Acids Res., 49, 2021
7JZZ
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BU of 7jzz by Molmil
Cryo-EM structure of CRISPR-Cas surveillance complex with AcrIF14
Descriptor: AcrF14, CRISPR type I-F/YPEST-associated protein Csy3, CRISPR-associated protein Csy1, ...
Authors:Chang, L, Li, Z, Gabel, C.
Deposit date:2020-09-02
Release date:2020-12-30
Last modified:2025-05-21
Method:ELECTRON MICROSCOPY (3.2 Å)
Cite:Structural basis for inhibition of the type I-F CRISPR-Cas surveillance complex by AcrIF4, AcrIF7 and AcrIF14.
Nucleic Acids Res., 49, 2021
8STB
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BU of 8stb by Molmil
The structure of abxF, an enzyme catalyzing the formation of the chiral spiroketal of an anthrabenzoxocinone antibiotic, (-)-ABX
Descriptor: GLYCEROL, Glyoxalase, SULFATE ION, ...
Authors:Luo, Z, Jia, X, Yan, X, Qu, X, Kobe, B.
Deposit date:2023-05-09
Release date:2024-05-22
Last modified:2025-06-04
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:An enzymatic dual-oxa Diels-Alder reaction constructs the oxygen-bridged tricyclic acetal unit of (-)-anthrabenzoxocinone.
Nat.Chem., 2025
9LNH
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BU of 9lnh by Molmil
Crystal structure of Peroxiredoxin I in complex with compound LC-PDin20
Descriptor: (2~{S})-2-[[(2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},14~{a}~{S},14~{b}~{R})-2,4~{a},6~{a},6~{a},9,14~{a}-hexamethyl-10-oxidanyl-11-oxidanylidene-1,3,4,5,6,13,14,14~{b}-octahydropicen-2-yl]carbamoylamino]butanoic acid, Peroxiredoxin-1
Authors:Wang, Z, Luo, C.
Deposit date:2025-01-21
Release date:2025-07-09
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Rapid Discovery of Celastrol Derivatives as Potent and Selective PRDX1 Inhibitors via Microplate-Based Parallel Compound Library and In Situ Screening.
J.Med.Chem., 2025
8K14
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BU of 8k14 by Molmil
X-ray crystal structure of 18a in BRD4(1)
Descriptor: 4-[8-methoxy-2-methyl-1-(1-phenylethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole, Bromodomain-containing protein 4
Authors:Xu, H, Shen, H, Zhang, Y, Xu, Y, Li, R.
Deposit date:2023-07-10
Release date:2024-03-27
Method:X-RAY DIFFRACTION (1.28 Å)
Cite:Discovery of (R)-4-(8-methoxy-2-methyl-1-(1-phenylethy)-1H-imidazo[4,5-c]quinnolin-7-yl)-3,5-dimethylisoxazole as a potent and selective BET inhibitor for treatment of acute myeloid leukemia (AML) guided by FEP calculation.
Eur.J.Med.Chem., 263, 2024
8VLR
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BU of 8vlr by Molmil
Cryo-EM structure of native H2AK119bu nucleosome at 2.6
Descriptor: DNA (136-MER), Histone H2A type 1-B/E, Histone H2B type 1-A, ...
Authors:Wang, Y, Zhang, K.
Deposit date:2024-01-12
Release date:2025-01-15
Method:ELECTRON MICROSCOPY (2.6 Å)
Cite:Role of histone variants H2BC1 and H2AZ.2 in H2AK119ub nucleosome organization and Polycomb gene silencing
To Be Published
7XF3
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BU of 7xf3 by Molmil
The structure of HLA-B*1501/BM58-66AF9
Descriptor: 9-mer peptide from Matrix protein 1, Beta-2-microglobulin, MHC class I antigen
Authors:Zhao, Y.Z, Xiao, W.L, Wu, Y.N, Fan, W.F, Yue, C, Zhang, Q.X, Zhang, D.N, Yuan, X.J, Yao, S.J, Liu, S, Li, M, Wang, P.Y, Zhang, H.J, Zhang, J, Zhao, M, Zheng, X.Q, Liu, W.J, Gao, G.F, Liu, W.L.
Deposit date:2022-03-31
Release date:2023-02-08
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Parallel T Cell Immunogenic Regions in Influenza B and A Viruses with Distinct Nuclear Export Signal Functions: The Balance between Viral Life Cycle and Immune Escape.
J Immunol., 210, 2023
8OWO
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BU of 8owo by Molmil
SMYD3 in complex with fragment FL01507
Descriptor: 3-oxidanylbenzenecarbonitrile, GLYCEROL, Histone-lysine N-methyltransferase SMYD3, ...
Authors:Lund, B.A, Cederfelt, D, Dobritzsch, D.
Deposit date:2023-04-28
Release date:2023-08-30
Last modified:2024-07-03
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Identification of fragments targeting SMYD3 using highly sensitive kinetic and multiplexed biosensor-based screening.
Rsc Med Chem, 15, 2024
9KRD
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BU of 9krd by Molmil
CRYSTAL STRUCTURE OF REDUCED CYTOCHROME C6 FROM SYNECHOCOCCUS ELONGATUS PCC 7942
Descriptor: Cytochrome c6, HEME C, SULFATE ION
Authors:Zhang, B.T, Liu, S.W, Xu, Y.C, Sheng, W, Gong, Y, Cao, P.
Deposit date:2024-11-27
Release date:2025-01-29
Last modified:2025-02-05
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:A High-Resolution Crystallographic Study of Cytochrome c6: Structural Basis for Electron Transfer in Cyanobacterial Photosynthesis.
Int J Mol Sci, 26, 2025
9KRC
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BU of 9krc by Molmil
CRYSTAL STRUCTURE OF OXIDIIZED CYTOCHROME C6 FROM SYNECHOCOCCUS ELONGATUS PCC 7942
Descriptor: Cytochrome c6, HEME C, SULFATE ION
Authors:Zhang, B.T, Liu, S.W, Xu, Y.C, Sheng, W, Gong, Y, Cao, P.
Deposit date:2024-11-27
Release date:2025-01-29
Last modified:2025-02-05
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:A High-Resolution Crystallographic Study of Cytochrome c6: Structural Basis for Electron Transfer in Cyanobacterial Photosynthesis.
Int J Mol Sci, 26, 2025
9KRR
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BU of 9krr by Molmil
CRYSTAL STRUCTURE OF REDUCED CYTOCHROME C6 FROM Synechocystis PCC 6803
Descriptor: Cytochrome c6, HEME C, IODIDE ION, ...
Authors:Zhang, B.T, Liu, S.W, Xu, Y.C, Sheng, W, Gong, Y, Cao, P.
Deposit date:2024-11-28
Release date:2025-01-29
Last modified:2025-02-05
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:A High-Resolution Crystallographic Study of Cytochrome c6: Structural Basis for Electron Transfer in Cyanobacterial Photosynthesis.
Int J Mol Sci, 26, 2025
8XD7
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BU of 8xd7 by Molmil
Cryo-EM structure of inhibitor 25a bound human urea transporter A2.
Descriptor: N-(4-acetamidophenyl)-5-ethanoyl-furan-2-carboxamide, Urea transporter 2
Authors:Huang, S, Liu, L, Sun, J.
Deposit date:2023-12-10
Release date:2024-12-04
Method:ELECTRON MICROSCOPY (2.6 Å)
Cite:Structural insights into the mechanisms of urea permeation and distinct inhibition modes of urea transporters.
Nat Commun, 15, 2024
8XDB
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BU of 8xdb by Molmil
Cryo-EM structure of human urea transporter A2.
Descriptor: (5E)-2-azanylidene-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one, Urea transporter 2
Authors:Huang, S, Liu, L, Sun, J.
Deposit date:2023-12-10
Release date:2024-12-04
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Structural insights into the mechanisms of urea permeation and distinct inhibition modes of urea transporters.
Nat Commun, 15, 2024
8XDC
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BU of 8xdc by Molmil
Cryo-EM structure of human urea transporter A2.
Descriptor: N-[3-[1,1-bis(oxidanylidene)-1,2-thiazolidin-2-yl]-4-chloranyl-phenyl]-2-methoxy-5-methyl-benzenesulfonamide, Urea transporter 2
Authors:Huang, S, Liu, L, Sun, J.
Deposit date:2023-12-10
Release date:2024-12-04
Method:ELECTRON MICROSCOPY (3 Å)
Cite:Structural insights into the mechanisms of urea permeation and distinct inhibition modes of urea transporters.
Nat Commun, 15, 2024
8XDI
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BU of 8xdi by Molmil
Cryo-EM structure of zebrafish urea transporter.
Descriptor: N-(4-acetamidophenyl)-5-ethanoyl-furan-2-carboxamide, Urea transporter
Authors:Huang, S, Liu, L, Sun, J.
Deposit date:2023-12-11
Release date:2024-12-04
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Structural insights into the mechanisms of urea permeation and distinct inhibition modes of urea transporters.
Nat Commun, 15, 2024

238582

数据于2025-07-09公开中

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