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5QN5
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BU of 5qn5 by Molmil
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G8_2)
Descriptor: Thiol:disulfide interchange protein
Authors:Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
Deposit date:2019-01-27
Release date:2020-02-05
Last modified:2020-07-22
Method:X-RAY DIFFRACTION (1.891 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QNK
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BU of 5qnk by Molmil
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_11)
Descriptor: Thiol:disulfide interchange protein
Authors:Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
Deposit date:2019-01-27
Release date:2020-02-05
Last modified:2020-07-22
Method:X-RAY DIFFRACTION (1.898 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QO2
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BU of 5qo2 by Molmil
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_3)
Descriptor: Thiol:disulfide interchange protein
Authors:Ilyichova, O.V, Bentley, M.R, Doak, B.C, Scanlon, M.J.
Deposit date:2019-01-27
Release date:2020-02-05
Last modified:2020-07-22
Method:X-RAY DIFFRACTION (1.637 Å)
Cite:Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63, 2020
5QOL
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BU of 5qol by Molmil
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with FMOPL000435a
Descriptor: (azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone, 1,2-ETHANEDIOL, ACETATE ION, ...
Authors:Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F.
Deposit date:2019-02-22
Release date:2019-05-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:PanDDA analysis group deposition
To Be Published
7UTI
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BU of 7uti by Molmil
ALTERNATIVE MODELING OF TROPOMYOSIN IN HUMAN CARDIAC THIN FILAMENT IN THE CALCIUM BOUND STATE
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Actin, alpha skeletal muscle, ...
Authors:Rynkiewicz, M.J, Pavadai, E, Lehman, W.
Deposit date:2022-04-27
Release date:2022-09-21
Method:ELECTRON MICROSCOPY (4.8 Å)
Cite:Protein-Protein Docking Reveals Dynamic Interactions of Tropomyosin on Actin Filaments.
Biophys J, 119, 2020
5QOX
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BU of 5qox by Molmil
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z2212124043
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, DCP2 (NUDT20), ...
Authors:Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F.
Deposit date:2019-02-22
Release date:2019-05-08
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:PanDDA analysis group deposition
To Be Published
5QPF
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BU of 5qpf by Molmil
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000478a
Descriptor: 2-(4-methylpiperazin-1-yl)-1,3-benzothiazole, ACETATE ION, Farnesyl diphosphate synthase, ...
Authors:Petrick, J.K, Nelson, E.R, Muenzker, L, Krojer, T, Douangamath, A, Brandao-Neto, J, von Delft, F, Dekker, C, Jahnke, W.
Deposit date:2019-03-12
Release date:2020-04-29
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library
To Be Published
5QPW
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BU of 5qpw by Molmil
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000632a
Descriptor: 1-methyl-5-(phenylamino)-1,2-dihydro-3H-pyrazol-3-one, ACETATE ION, Farnesyl diphosphate synthase, ...
Authors:Petrick, J.K, Nelson, E.R, Muenzker, L, Krojer, T, Douangamath, A, Brandao-Neto, J, von Delft, F, Dekker, C, Jahnke, W.
Deposit date:2019-03-12
Release date:2020-04-29
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library
To Be Published
5PT4
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BU of 5pt4 by Molmil
PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 148)
Descriptor: 1,2-ETHANEDIOL, Bromodomain-containing protein 1, SODIUM ION
Authors:Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2017-02-07
Release date:2017-03-29
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
7UTL
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BU of 7utl by Molmil
ALTERNATIVE MODELING OF TROPOMYOSIN IN HUMAN CARDIAC THIN FILAMENT IN THE CALCIUM FREE STATE
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Actin, alpha skeletal muscle, ...
Authors:Rynkiewicz, M.J, Pavadai, E, Lehman, W.
Deposit date:2022-04-27
Release date:2022-09-21
Method:ELECTRON MICROSCOPY (6.6 Å)
Cite:Protein-Protein Docking Reveals Dynamic Interactions of Tropomyosin on Actin Filaments.
Biophys J, 119, 2020
5PFB
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BU of 5pfb by Molmil
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 140)
Descriptor: 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B
Authors:Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2017-02-03
Release date:2017-03-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PFR
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BU of 5pfr by Molmil
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 155)
Descriptor: 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B
Authors:Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2017-02-03
Release date:2017-03-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PEV
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BU of 5pev by Molmil
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 124)
Descriptor: 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B
Authors:Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2017-02-03
Release date:2017-03-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PG8
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BU of 5pg8 by Molmil
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 172)
Descriptor: 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B
Authors:Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2017-02-03
Release date:2017-03-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PFF
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BU of 5pff by Molmil
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 144)
Descriptor: 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B
Authors:Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2017-02-03
Release date:2017-03-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PGG
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BU of 5pgg by Molmil
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 180)
Descriptor: 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B
Authors:Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2017-02-03
Release date:2017-03-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PFW
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BU of 5pfw by Molmil
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 160)
Descriptor: 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B
Authors:Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2017-02-03
Release date:2017-03-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
8DMN
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BU of 8dmn by Molmil
Polymorphism in SARS-CoV-2 Nsp5 main protease reveals differences in cleavage of viral and host substrates
Descriptor: 3C-like proteinase nsp5
Authors:Lu, J, Khan, M.B, Young, H.S, Lemieux, M.J.
Deposit date:2022-07-08
Release date:2023-05-03
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:SARS-CoV-2 M pro Protease Variants of Concern Display Altered Viral Substrate and Cell Host Target Galectin-8 Processing but Retain Sensitivity toward Antivirals.
Acs Cent.Sci., 9, 2023
5PGC
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BU of 5pgc by Molmil
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 176)
Descriptor: 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B
Authors:Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2017-02-03
Release date:2017-03-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.61 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PGP
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BU of 5pgp by Molmil
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 188)
Descriptor: 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B
Authors:Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2017-02-03
Release date:2017-03-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PFC
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BU of 5pfc by Molmil
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 141)
Descriptor: 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B
Authors:Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2017-02-03
Release date:2017-03-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PH5
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BU of 5ph5 by Molmil
PanDDA analysis group deposition -- Crystal Structure of JMJD2D in complex with N09724a
Descriptor: 1,2-ETHANEDIOL, 4-bromo-1H-imidazole, Lysine-specific demethylase 4D, ...
Authors:Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Szykowska, A, Burgess-Brown, N, Brennan, P.E, Cox, O, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2017-02-07
Release date:2017-03-15
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.349 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PFV
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BU of 5pfv by Molmil
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 159)
Descriptor: 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B
Authors:Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2017-02-03
Release date:2017-03-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PGA
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BU of 5pga by Molmil
PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 174)
Descriptor: 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B
Authors:Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Brennan, P.E, Cox, O, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2017-02-03
Release date:2017-03-22
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017
5PHL
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BU of 5phl by Molmil
PanDDA analysis group deposition -- Crystal Structure of JMJD2D in complex with N09506a
Descriptor: 1,2-ETHANEDIOL, 5-chloro-1H-indole-2,3-dione, Lysine-specific demethylase 4D, ...
Authors:Pearce, N.M, Krojer, T, Talon, R, Bradley, A.R, Fairhead, M, Sethi, R, Wright, N, MacLean, E, Collins, P, Brandao-Neto, J, Douangamath, A, Renjie, Z, Dias, A, Vollmar, M, Ng, J, Szykowska, A, Burgess-Brown, N, Brennan, P.E, Cox, O, Oppermann, U, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F.
Deposit date:2017-02-07
Release date:2017-03-15
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.141 Å)
Cite:A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun, 8, 2017

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