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5HE5
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BU of 5he5 by Molmil
BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium
Descriptor: 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylamino)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Orth, P.
Deposit date:2016-01-05
Release date:2016-03-16
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
5HDZ
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BU of 5hdz by Molmil
BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methyl-6-(methylthio)pyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium
Descriptor: 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylsulfanyl)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile, Beta-secretase 1
Authors:Orth, P.
Deposit date:2016-01-05
Release date:2016-03-16
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (1.49 Å)
Cite:Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
8K9R
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BU of 8k9r by Molmil
Cryo EM structure of the products-bound PGAP1(Bst1)-H443N from Chaetomium thermophilum
Descriptor: 2-amino-2-deoxy-alpha-D-glucopyranose, 2-azanylethyl [(2R,3S,4S,5S,6S)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl hydrogen phosphate, 2-azanylethyl [(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate, ...
Authors:Li, T, Hong, J, Qu, Q, Li, D.
Deposit date:2023-08-01
Release date:2023-12-20
Last modified:2024-01-17
Method:ELECTRON MICROSCOPY (2.68 Å)
Cite:Molecular basis of the inositol deacylase PGAP1 involved in quality control of GPI-AP biogenesis.
Nat Commun, 15, 2024
8K9Q
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BU of 8k9q by Molmil
Cryo-EM structure of the GPI inositol-deacylase (PGAP1/Bst1) from Chaetomium thermophilum
Descriptor: (2~{S})-2-azanyl-3-[[(2~{R})-3-hexadecanoyloxy-2-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid, CHOLESTEROL HEMISUCCINATE, GPI inositol-deacylase,fused thermostable green fluorescent protein
Authors:Hong, J, Li, T, Qu, Q, Li, D.
Deposit date:2023-08-01
Release date:2023-12-20
Last modified:2024-01-17
Method:ELECTRON MICROSCOPY (2.84 Å)
Cite:Molecular basis of the inositol deacylase PGAP1 involved in quality control of GPI-AP biogenesis.
Nat Commun, 15, 2024
8K9T
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BU of 8k9t by Molmil
Cryo-EM structure of the products-bound PGAP1(Bst1)-S327A from Chaetonium thermophilum
Descriptor: 2-amino-2-deoxy-alpha-D-glucopyranose, 2-azanylethyl [(2R,3S,4S,5S,6S)-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl hydrogen phosphate, 2-azanylethyl [(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl] hydrogen phosphate, ...
Authors:Li, T, Hong, J, Qu, Q, Li, D.
Deposit date:2023-08-01
Release date:2023-12-20
Last modified:2024-01-17
Method:ELECTRON MICROSCOPY (2.66 Å)
Cite:Molecular basis of the inositol deacylase PGAP1 involved in quality control of GPI-AP biogenesis.
Nat Commun, 15, 2024
4H1E
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BU of 4h1e by Molmil
Structure of BACE-1 Bound to (7aR)-6-benzoyl-7a-(4-(3-cyanophenyl)thiophen-2-yl)-3-methyl-4-oxohexahydro-1H-pyrrolo[3,4-d]pyrimidin-2(3H)-iminium
Descriptor: 3-{5-[(2E,4aR,7aR)-6-benzoyl-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile, Beta-secretase 1
Authors:Orth, P.
Deposit date:2012-09-10
Release date:2012-10-17
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Design and Validation of Bicyclic Iminopyrimidinones As Beta Amyloid Cleaving Enzyme-1 (BACE1) Inhibitors: Conformational Constraint to Favor a Bioactive Conformation.
J.Med.Chem., 55, 2012
5HDX
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BU of 5hdx by Molmil
BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(4-ethoxy-5-fluoro-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium
Descriptor: 5-[(2E,4aR,7aR)-6-(4-ethoxy-5-fluoro-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile, Beta-secretase 1
Authors:Orth, P.
Deposit date:2016-01-05
Release date:2016-03-16
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (1.602 Å)
Cite:Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
5HE4
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BU of 5he4 by Molmil
BACE-1 in complex with (4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium
Descriptor: (2E,4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID
Authors:Orth, P.
Deposit date:2016-01-05
Release date:2016-03-16
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates.
J.Med.Chem., 59, 2016
4IM2
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BU of 4im2 by Molmil
Structure of Tank-Binding Kinase 1
Descriptor: CHLORIDE ION, N-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl)amino]propyl}amino)pyrimidin-2-yl]amino}phenyl)pyrrolidine-1-carboxamide, Serine/threonine-protein kinase TBK1
Authors:Tu, D, Eck, M.J.
Deposit date:2013-01-01
Release date:2013-03-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.5001 Å)
Cite:Structure and ubiquitination-dependent activation of TANK-binding kinase 1.
Cell Rep, 3, 2013
4IM0
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BU of 4im0 by Molmil
Structure of Tank-Binding Kinase 1
Descriptor: N-{3-[(5-cyclopropyl-2-{[3-(morpholin-4-ylmethyl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide, Serine/threonine-protein kinase TBK1
Authors:Tu, D, Eck, M.J.
Deposit date:2013-01-01
Release date:2013-03-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.4001 Å)
Cite:Structure and ubiquitination-dependent activation of TANK-binding kinase 1.
Cell Rep, 3, 2013
4IM3
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BU of 4im3 by Molmil
Structure of Tank-Binding Kinase 1
Descriptor: CHLORIDE ION, MERCURY (II) ION, N-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl)amino]propyl}amino)pyrimidin-2-yl]amino}phenyl)pyrrolidine-1-carboxamide, ...
Authors:Tu, D, Eck, M.J.
Deposit date:2013-01-01
Release date:2013-03-06
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (3.342 Å)
Cite:Structure and ubiquitination-dependent activation of TANK-binding kinase 1.
Cell Rep, 3, 2013
6JQ9
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BU of 6jq9 by Molmil
Crystal structure of a lyase from Alteromonas sp.
Descriptor: CALCIUM ION, SULFATE ION, Short ulvan lyase
Authors:Qin, H.M, Guo, Q.Q.
Deposit date:2019-03-29
Release date:2020-04-01
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Biochemical characterization and structural analysis of ulvan lyase from marine Alteromonas sp. reveals the basis for its salt tolerance.
Int.J.Biol.Macromol., 147, 2020
7NPL
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BU of 7npl by Molmil
ALPHA-1 ANTITRYPSIN (C232S) COMPLEXED WITH cmpd 11
Descriptor: Alpha-1-antitrypsin, GLYCEROL, N-((1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl)-2-oxoindoline-4-carboxamide
Authors:Chung, C.
Deposit date:2021-02-27
Release date:2021-04-07
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:The development of highly potent and selective small molecule correctors of Z alpha 1 -antitrypsin misfolding.
Bioorg.Med.Chem.Lett., 41, 2021
7NPK
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BU of 7npk by Molmil
ALPHA-1 ANTITRYPSIN C232S COMPLEXED WITH CMPD3
Descriptor: Alpha-1-antitrypsin, GLYCEROL, N-((1S,2R)-1-hydroxy-1-(o-tolyl)pentan-2-yl)-2-oxo-2,3-dihydrobenzo[d]oxazole-5-carboxamide
Authors:Chung, C.
Deposit date:2021-02-27
Release date:2021-04-07
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:The development of highly potent and selective small molecule correctors of Z alpha 1 -antitrypsin misfolding.
Bioorg.Med.Chem.Lett., 41, 2021
7NHC
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BU of 7nhc by Molmil
1918 H1N1 Viral influenza polymerase heterotrimer - Endonuclease ordered (Class2b)
Descriptor: Polymerase acidic protein, Polymerase basic protein 2,Immunoglobulin G-binding protein A, RNA (5'-R(P*AP*GP*UP*AP*GP*AP*AP*AP*CP*AP*AP*GP*GP*CP*C)-3'), ...
Authors:Keown, J.R, Carrique, L, Fodor, E, Grimes, J.M.
Deposit date:2021-02-10
Release date:2021-12-01
Last modified:2022-02-09
Method:ELECTRON MICROSCOPY (2.87 Å)
Cite:Mapping inhibitory sites on the RNA polymerase of the 1918 pandemic influenza virus using nanobodies.
Nat Commun, 13, 2022
7NK2
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BU of 7nk2 by Molmil
1918 H1N1 Viral influenza polymerase heterotrimer with Nb8202 core
Descriptor: Nanobody8202, Polymerase acidic protein, Polymerase basic protein 2,Immunoglobulin G-binding protein A, ...
Authors:Keown, J.R, Carrique, L, Fodor, E, Grimes, J.M.
Deposit date:2021-02-17
Release date:2021-12-01
Last modified:2022-02-09
Method:ELECTRON MICROSCOPY (4.84 Å)
Cite:Mapping inhibitory sites on the RNA polymerase of the 1918 pandemic influenza virus using nanobodies.
Nat Commun, 13, 2022
7NFT
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BU of 7nft by Molmil
Fujian capbinding domain in complex with Nb8208
Descriptor: Nb8208, Polymerase basic protein 2, SULFATE ION
Authors:Keown, J.R, Grimes, J.M, Fodor, E.
Deposit date:2021-02-07
Release date:2021-12-01
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (3.14 Å)
Cite:Mapping inhibitory sites on the RNA polymerase of the 1918 pandemic influenza virus using nanobodies.
Nat Commun, 13, 2022
7NIL
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BU of 7nil by Molmil
1918 H1N1 Viral influenza polymerase heterotrimer with Nb8190 core
Descriptor: Nanobody8190 core, Polymerase acidic protein, Polymerase basic protein 2,Immunoglobulin G-binding protein A, ...
Authors:Keown, J.R, Carrique, L, Fodor, E, Grimes, J.M.
Deposit date:2021-02-12
Release date:2021-12-01
Last modified:2022-02-09
Method:ELECTRON MICROSCOPY (5.01 Å)
Cite:Mapping inhibitory sites on the RNA polymerase of the 1918 pandemic influenza virus using nanobodies.
Nat Commun, 13, 2022
7NJ5
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BU of 7nj5 by Molmil
1918 H1N1 Viral influenza polymerase heterotrimer with Nb8199 core
Descriptor: Nb8199 Core, Polymerase acidic protein, Polymerase basic protein 2,Immunoglobulin G-binding protein A, ...
Authors:Keown, J.R, Carrique, L, Fodor, E, Grimes, J.M.
Deposit date:2021-02-16
Release date:2021-12-01
Last modified:2022-02-09
Method:ELECTRON MICROSCOPY (4.63 Å)
Cite:Mapping inhibitory sites on the RNA polymerase of the 1918 pandemic influenza virus using nanobodies.
Nat Commun, 13, 2022
7NKC
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BU of 7nkc by Molmil
1918 H1N1 Viral influenza polymerase heterotrimer with Nb8207
Descriptor: Nb8207, Polymerase acidic protein, Polymerase basic protein 2,Polymerase basic protein 2, ...
Authors:Keown, J.R, Carrique, L, Fodor, E, Grimes, J.M.
Deposit date:2021-02-17
Release date:2021-12-01
Last modified:2022-02-09
Method:ELECTRON MICROSCOPY (4.46 Å)
Cite:Mapping inhibitory sites on the RNA polymerase of the 1918 pandemic influenza virus using nanobodies.
Nat Commun, 13, 2022
7NIS
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BU of 7nis by Molmil
1918 H1N1 Viral influenza polymerase heterotrimer with Nb8192 core
Descriptor: Nanobody8192 core, Polymerase acidic protein, Polymerase basic protein 2,Immunoglobulin G-binding protein A, ...
Authors:Keown, J.R, Carrique, L, Fodor, E, Grimes, J.M.
Deposit date:2021-02-13
Release date:2021-12-01
Last modified:2022-02-09
Method:ELECTRON MICROSCOPY (5.96 Å)
Cite:Mapping inhibitory sites on the RNA polymerase of the 1918 pandemic influenza virus using nanobodies.
Nat Commun, 13, 2022
7NFR
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BU of 7nfr by Molmil
Fujian capmidlink domain in complex with Nb8194
Descriptor: GLYCEROL, NB8194, Polymerase basic protein 2, ...
Authors:Keown, J.R, Grimes, J.M, Fodor, E.
Deposit date:2021-02-07
Release date:2021-12-01
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Mapping inhibitory sites on the RNA polymerase of the 1918 pandemic influenza virus using nanobodies.
Nat Commun, 13, 2022
7NK8
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BU of 7nk8 by Molmil
1918 H1N1 Viral influenza polymerase heterotrimer with Nb8205 core
Descriptor: Nb8205, Polymerase acidic protein, Polymerase basic protein 2,Polymerase basic protein 2, ...
Authors:Keown, J.R, Carrique, L, Fodor, E, Grimes, J.M.
Deposit date:2021-02-17
Release date:2021-12-01
Last modified:2022-02-09
Method:ELECTRON MICROSCOPY (5.34 Å)
Cite:Mapping inhibitory sites on the RNA polymerase of the 1918 pandemic influenza virus using nanobodies.
Nat Commun, 13, 2022
7NHX
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BU of 7nhx by Molmil
1918 H1N1 Viral influenza polymerase heterotrimer - full transcriptase (Class1)
Descriptor: Polymerase acidic protein, Polymerase basic protein 2,Immunoglobulin G-binding protein A, RNA (5'-R(P*AP*GP*UP*AP*GP*AP*AP*AP*CP*AP*AP*GP*GP*CP*C)-3'), ...
Authors:Keown, J.R, Carrique, L, Fodor, E, Grimes, J.M.
Deposit date:2021-02-11
Release date:2021-12-01
Last modified:2022-02-09
Method:ELECTRON MICROSCOPY (3.23 Å)
Cite:Mapping inhibitory sites on the RNA polymerase of the 1918 pandemic influenza virus using nanobodies.
Nat Commun, 13, 2022
7NHA
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BU of 7nha by Molmil
1918 H1N1 Viral influenza polymerase heterotrimer - Endonuclease and priming loop ordered (Class2a)
Descriptor: Polymerase acidic protein, Polymerase basic protein 2,Immunoglobulin G-binding protein A, RNA (5'-R(P*AP*GP*UP*AP*GP*AP*AP*AP*CP*AP*AP*GP*GP*CP*C)-3'), ...
Authors:Keown, J.R, Carrique, L, Fodor, E, Grimes, J.M.
Deposit date:2021-02-10
Release date:2021-12-01
Last modified:2022-02-09
Method:ELECTRON MICROSCOPY (2.91 Å)
Cite:Mapping inhibitory sites on the RNA polymerase of the 1918 pandemic influenza virus using nanobodies.
Nat Commun, 13, 2022

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