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7S73
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BU of 7s73 by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI37
Descriptor: (6S)-5-{(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-5-azaspiro[2.4]heptane-6-carboxamide (non-preferred name), 3C-like proteinase
Authors:Yang, K.S, Sankaran, B, Liu, W.R.
Deposit date:2021-09-15
Release date:2022-07-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
7S75
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BU of 7s75 by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI42
Descriptor: (1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(3-methylbutanoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase
Authors:Yang, K.S, Sankaran, B, Liu, W.R.
Deposit date:2021-09-15
Release date:2022-07-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
7S6X
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BU of 7s6x by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI30
Descriptor: (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase
Authors:Yang, K.S, Sankaran, B, Liu, W.R.
Deposit date:2021-09-15
Release date:2022-07-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
7S72
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BU of 7s72 by Molmil
Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI36
Descriptor: (1R,2S,5S)-N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase
Authors:Yang, K.S, Sankaran, B, Liu, W.R.
Deposit date:2021-09-15
Release date:2022-07-27
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
5O4W
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BU of 5o4w by Molmil
Protein structure determination by electron diffraction using a single three-dimensional nanocrystal
Descriptor: Lysozyme C
Authors:Clabbers, M.T.B, van Genderen, E, Wan, W, Wiegers, E.L, Gruene, T, Abrahams, J.P.
Deposit date:2017-05-31
Release date:2017-08-23
Last modified:2024-01-17
Method:ELECTRON CRYSTALLOGRAPHY (2.11 Å)
Cite:Protein structure determination by electron diffraction using a single three-dimensional nanocrystal.
Acta Crystallogr D Struct Biol, 73, 2017
5O4X
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BU of 5o4x by Molmil
Protein structure determination by electron diffraction using a single three-dimensional nanocrystal
Descriptor: Lysozyme C
Authors:Clabbers, M.T.B, van Genderen, E, Wan, W, Wiegers, E.L, Gruene, T, Abrahams, J.P.
Deposit date:2017-05-31
Release date:2017-08-23
Last modified:2024-01-17
Method:ELECTRON CRYSTALLOGRAPHY (2.11 Å)
Cite:Protein structure determination by electron diffraction using a single three-dimensional nanocrystal.
Acta Crystallogr D Struct Biol, 73, 2017
1XEP
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BU of 1xep by Molmil
Catechol in complex with T4 lysozyme L99A/M102Q
Descriptor: BETA-MERCAPTOETHANOL, CATECHOL, Lysozyme, ...
Authors:Graves, A.P, Brenk, R, Shoichet, B.K.
Deposit date:2004-09-10
Release date:2005-05-31
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Decoys for docking.
J.Med.Chem., 48, 2005
6DM8
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BU of 6dm8 by Molmil
Understanding the Species Selectivity of Myeloid cell leukemia-1 (Mcl-1) inhibitors
Descriptor: 4-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-6-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 homolog - MBP chimera, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
Authors:Zhao, B.
Deposit date:2018-06-04
Release date:2018-08-01
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Understanding the Species Selectivity of Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors.
Biochemistry, 57, 2018
2AQD
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BU of 2aqd by Molmil
cytochrome c peroxidase (CCP) in complex with 2,5-diaminopyridine
Descriptor: Cytochrome c peroxidase, mitochondrial, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K.
Deposit date:2005-08-17
Release date:2006-04-11
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
2AS2
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BU of 2as2 by Molmil
cytochrome c peroxidase in complex with 2-iminopiperidine
Descriptor: Cytochrome c peroxidase, mitochondrial, PIPERIDIN-2-IMINE, ...
Authors:Brenk, R, Vetter, S.W, Boyce, S.E, Goodin, D.B, Shoichet, B.K.
Deposit date:2005-08-22
Release date:2006-04-11
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Probing molecular docking in a charged model binding site.
J.Mol.Biol., 357, 2006
3TQK
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BU of 3tqk by Molmil
Structure of Phospho-2-dehydro-3-deoxyheptonate aldolase from Francisella tularensis SCHU S4
Descriptor: ACETATE ION, CALCIUM ION, MANGANESE (II) ION, ...
Authors:Franklin, M.C, Cheung, J, Rudolph, M, Cassidy, M, Gary, E, Burshteyn, F, Love, J.
Deposit date:2011-09-09
Release date:2011-09-21
Last modified:2014-08-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Rapid countermeasure discovery against Francisella tularensis based on a metabolic network reconstruction.
Plos One, 8, 2013
3TL3
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BU of 3tl3 by Molmil
Structure of a short-chain type dehydrogenase/reductase from Mycobacterium ulcerans
Descriptor: SODIUM ION, Short-chain type dehydrogenase/reductase
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2011-08-29
Release date:2011-09-07
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Increasing the structural coverage of tuberculosis drug targets.
Tuberculosis (Edinb), 95, 2015
3TRJ
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BU of 3trj by Molmil
Structure of a phosphoheptose isomerase from Francisella tularensis
Descriptor: Phosphoheptose isomerase
Authors:Cheung, J, Franklin, M.C, Rudolph, M, Cassidy, M, Gary, E, Burshteyn, F, Love, J.
Deposit date:2011-09-09
Release date:2011-09-21
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Rapid countermeasure discovery against Francisella tularensis based on a metabolic network reconstruction.
Plos One, 8, 2013
3TX2
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BU of 3tx2 by Molmil
Structure of a Probable 6-phosphogluconolactonase from Mycobacterium abscessus
Descriptor: BENZOIC ACID, GLYCEROL, Probable 6-phosphogluconolactonase, ...
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2011-09-22
Release date:2011-10-05
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Increasing the structural coverage of tuberculosis drug targets.
Tuberculosis (Edinb), 95, 2015
3TRR
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BU of 3trr by Molmil
Crystal structure of a probable enoyl-CoA hydratase/isomerase from Mycobacterium abscessus
Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ...
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2011-09-09
Release date:2011-09-21
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Increasing the structural coverage of tuberculosis drug targets.
Tuberculosis (Edinb), 95, 2015
3TQV
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BU of 3tqv by Molmil
Structure of the nicotinate-nucleotide pyrophosphorylase from Francisella tularensis.
Descriptor: Nicotinate-nucleotide pyrophosphorylase, PHOSPHATE ION
Authors:Rudolph, M, Cheung, J, Franklin, M, Cassidy, M, Gary, E, Burshteyn, F, Love, J.
Deposit date:2011-09-09
Release date:2011-09-28
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:Rapid countermeasure discovery against Francisella tularensis based on a metabolic network reconstruction.
Plos One, 8, 2013
3TZQ
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BU of 3tzq by Molmil
Crystal structure of a short-chain type dehydrogenase/reductase from Mycobacterium marinum
Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ...
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2011-09-27
Release date:2011-10-05
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Increasing the structural coverage of tuberculosis drug targets.
Tuberculosis (Edinb), 95, 2015
7CM0
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BU of 7cm0 by Molmil
Crystal structure of a glutaminyl cyclase in complex with NHV-1009
Descriptor: 1-(cyclopentylmethyl)-1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea, Glutaminyl-peptide cyclotransferase, ZINC ION
Authors:Lee, J.W, Song, J.Y, Jang, T.H, Ha, J.H.
Deposit date:2020-07-23
Release date:2021-12-22
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of highly potent human glutaminyl cyclase (QC) inhibitors as anti-Alzheimer's agents by the combination of pharmacophore-based and structure-based design.
Eur.J.Med.Chem., 226, 2021
5E7W
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BU of 5e7w by Molmil
X-ray Structure of Human Recombinant 2Zn insulin at 0.92 Angstrom
Descriptor: ACETATE ION, Insulin, N-PROPANOL, ...
Authors:Lisgarten, D.R, Naylor, C.E, Palmer, R.A, Lobley, C.M.C.
Deposit date:2015-10-13
Release date:2016-10-12
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (0.9519 Å)
Cite:Ultra-high resolution X-ray structures of two forms of human recombinant insulin at 100 K.
Chem Cent J, 11, 2017
3KHP
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BU of 3khp by Molmil
Crystal structure of a possible dehydrogenase from Mycobacterium tuberculosis at 2.3A resolution
Descriptor: CHLORIDE ION, L(+)-TARTARIC ACID, MaoC family protein
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID), Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2009-10-30
Release date:2009-12-01
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Increasing the structural coverage of tuberculosis drug targets.
Tuberculosis (Edinb), 95, 2015
3KE1
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BU of 3ke1 by Molmil
Crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase from Burkholderia pseudomallei in complex with a fragment-nucleoside fusion D000161829
Descriptor: 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, 5'-deoxy-5'-[(pyridin-4-ylcarbonyl)amino]cytidine, POTASSIUM ION, ...
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2009-10-23
Release date:2009-11-10
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Cytidine derivatives as IspF inhibitors of Burkolderia pseudomallei.
Bioorg.Med.Chem.Lett., 8, 2013
3LLS
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BU of 3lls by Molmil
Crystal structure of 3-ketoacyl-(acyl-carrier-protein) reductase from Mycobacterium tuberculosis
Descriptor: 1,2-ETHANEDIOL, 3-ketoacyl-(Acyl-carrier-protein) reductase, SULFATE ION
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2010-01-29
Release date:2010-02-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Increasing the structural coverage of tuberculosis drug targets.
Tuberculosis (Edinb), 95, 2015
8FTT
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BU of 8ftt by Molmil
Crystal structure of a glycosylase specific nanobody
Descriptor: Anti-NEIL1 Nanobody, SULFATE ION
Authors:Thompson, M.K, Prakash, A.
Deposit date:2023-01-13
Release date:2023-10-11
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Deciphering the orthorhombic crystal structure of a novel NEIL1 nanobody with pseudo-merohedral twinning.
Biorxiv, 2023
6D4I
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BU of 6d4i by Molmil
Crystal Structure of a Fc Fragment of Rhesus macaque (Macaca mulatta) IgG2
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Fc fragment of IgG2
Authors:Gohain, N, Tolbert, W.D, Pazgier, M.
Deposit date:2018-04-18
Release date:2019-05-01
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:From Rhesus macaque to human: structural evolutionary pathways for immunoglobulin G subclasses.
Mabs, 11, 2019
6EHA
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BU of 6eha by Molmil
Heme oxygenase 1 in complex with inhibitor
Descriptor: 1-(3-imidazol-1-ylpropyl)-5-(2-methylpropyl)-4-phenyl-imidazole, Heme oxygenase 1, PROTOPORPHYRIN IX CONTAINING FE
Authors:Grudnik, P, Mieczkowski, M.
Deposit date:2017-09-12
Release date:2018-10-10
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Development and characterization of a new inhibitor of heme oxygenase activity for cancer treatment.
Arch.Biochem.Biophys., 671, 2019

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数据于2024-06-12公开中

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