6AFI
 
 | | DJ-1 with compound 11 | | Descriptor: | 1-ethylindole-2,3-dione, CHLORIDE ION, Protein/nucleic acid deglycase DJ-1 | | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | | Deposit date: | 2018-08-08 | | Release date: | 2018-08-29 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
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6AFG
 | | DJ-1 with compound 9 | | Descriptor: | 1-methylindole-2,3-dione, Protein/nucleic acid deglycase DJ-1 | | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | | Deposit date: | 2018-08-08 | | Release date: | 2018-08-29 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
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5CPS
 | | Disproportionating enzyme 1 from Arabidopsis - maltotriose soak | | Descriptor: | 1,2-ETHANEDIOL, 4-alpha-glucanotransferase DPE1, chloroplastic/amyloplastic, ... | | Authors: | O'Neill, E.C, Stevenson, C.E.M, Tantanarat, K, Latousakis, D, Donaldson, M.I, Rejzek, M, Limpaseni, T, Smith, A.M, Field, R.A, Lawson, D.M. | | Deposit date: | 2015-07-21 | | Release date: | 2015-11-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Dissection of the Maltodextrin Disproportionation Cycle of the Arabidopsis Plastidial Disproportionating Enzyme 1 (DPE1).
J.Biol.Chem., 290, 2015
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6AFH
 | | DJ-1 with compound 10 | | Descriptor: | 1-(2-phenylethyl)indole-2,3-dione, CHLORIDE ION, Protein/nucleic acid deglycase DJ-1 | | Authors: | Caaveiro, J.M.M, Tashiro, S, Tsumoto, K. | | Deposit date: | 2018-08-08 | | Release date: | 2018-08-29 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery and Optimization of Inhibitors of the Parkinson's Disease Associated Protein DJ-1.
ACS Chem. Biol., 13, 2018
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5UBT
 | | CRYSTAL STRUCTURE OF PI3K DELTA IN COMPLEX WITH A 7-(3-(PIPERAZIN-1-YL)PHENYL)PYRROLO[2,1-F][1,2,4] TRIAZIN-4-AMINE DERIVIATINE | | Descriptor: | 1-[4-(3-{4-amino-5-[1-(oxan-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)piperazin-1-yl]ethan-1-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Sack, J.S. | | Deposit date: | 2016-12-21 | | Release date: | 2017-02-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Discovery of 7-(3-(piperazin-1-yl)phenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine derivatives as highly potent and selective PI3K delta inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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6ECL
 | | Crystal Structure of a 1,2,4-Triazole Allosteric RNase H Inhibitor in Complex with HIV Reverse Transcriptase | | Descriptor: | 1-[4-methoxy-3-[[5-methyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone, MANGANESE (II) ION, Reverse transcriptase/ribonuclease H | | Authors: | Kirby, K.A, Sarafianos, S.G. | | Deposit date: | 2018-08-08 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.385 Å) | | Cite: | Crystal Structure of a 1,2,4-Triazole Allosteric RNase H Inhibitor in Complex with HIV Reverse Transcriptase
To be published
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6L7O
 | | cryo-EM structure of cyanobacteria Fd-NDH-1L complex | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, BETA-CAROTENE, ... | | Authors: | Zhang, C, Shuai, J, Wu, J, Lei, M. | | Deposit date: | 2019-11-02 | | Release date: | 2020-02-19 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structural insights into NDH-1 mediated cyclic electron transfer.
Nat Commun, 11, 2020
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6QXW
 | | Pink beam serial crystallography: Lysozyme, 5 us exposure, 24344 patterns merged (3 chips) | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Lieske, J, Tolstikova, A, Meents, A. | | Deposit date: | 2019-03-08 | | Release date: | 2019-09-25 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 1 kHz fixed-target serial crystallography using a multilayer monochromator and an integrating pixel detector.
Iucrj, 6, 2019
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6QY2
 | | Pink beam serial crystallography: Lysozyme, 5 us exposure, 750 patterns merged | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Lieske, J, Tolstikova, A, Meents, A. | | Deposit date: | 2019-03-08 | | Release date: | 2019-09-25 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 1 kHz fixed-target serial crystallography using a multilayer monochromator and an integrating pixel detector.
Iucrj, 6, 2019
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6L7P
 | | cryo-EM structure of cyanobacteria NDH-1LdelV complex | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, BETA-CAROTENE, ... | | Authors: | Zhang, C, Shuai, J, Wu, J, Lei, M. | | Deposit date: | 2019-11-02 | | Release date: | 2020-02-19 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structural insights into NDH-1 mediated cyclic electron transfer.
Nat Commun, 11, 2020
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5UBR
 | | CRYSTAL STRUCTURE OF PI3K ALPHA IN COMPLEX WITH A 7-(3-(PIPERAZIN-1-YL)PHENYL)PYRROLO[2,1-F][1,2,4] TRIAZIN-4-AMINE DERIVIATINE | | Descriptor: | 1-[4-(3-{4-amino-5-[1-(oxan-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)piperazin-1-yl]ethan-1-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Sack, J.S. | | Deposit date: | 2016-12-21 | | Release date: | 2017-02-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of 7-(3-(piperazin-1-yl)phenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine derivatives as highly potent and selective PI3K delta inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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5FSE
 | | 2.07 A resolution 1,4-Benzoquinone inhibited Sporosarcina pasteurii urease | | Descriptor: | 1,2-ETHANEDIOL, HYDROXIDE ION, NICKEL (II) ION, ... | | Authors: | Mazzei, L, Cianci, M, Musiani, F, Ciurli, S. | | Deposit date: | 2016-01-04 | | Release date: | 2016-03-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Inactivation of Urease by 1,4-Benzoquinone: Chemistry at the Protein Surface.
Dalton Trans, 45, 2016
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5CSY
 | | Disproportionating enzyme 1 from Arabidopsis - acarbose soak | | Descriptor: | 1,2-ETHANEDIOL, 4-alpha-glucanotransferase DPE1, chloroplastic/amyloplastic, ... | | Authors: | O'Neill, E.C, Stevenson, C.E.M, Tantanarat, K, Latousakis, D, Donaldson, M.I, Rejzek, M, Limpaseni, T, Smith, A.M, Field, R.A, Lawson, D.M. | | Deposit date: | 2015-07-23 | | Release date: | 2015-11-04 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural Dissection of the Maltodextrin Disproportionation Cycle of the Arabidopsis Plastidial Disproportionating Enzyme 1 (DPE1).
J.Biol.Chem., 290, 2015
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5I9K
 | | The structure of microsomal glutathione transferase 1 | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, GLUTATHIONE, Microsomal glutathione S-transferase 1, ... | | Authors: | Kuang, Q, Purhonen, P, Jegerschold, C, Morgenstern, R, Hebert, H. | | Deposit date: | 2016-02-20 | | Release date: | 2017-07-12 | | Last modified: | 2025-05-07 | | Method: | ELECTRON CRYSTALLOGRAPHY (3.5 Å) | | Cite: | Dead-end complex, lipid interactions and catalytic mechanism of microsomal glutathione transferase 1, an electron crystallography and mutagenesis investigation.
Sci Rep, 7, 2017
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6QXX
 | | Pink beam serial crystallography: Lysozyme, 5 us exposure, 14793 patterns merged | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | | Authors: | Lieske, J, Tolstikova, A, Meents, A. | | Deposit date: | 2019-03-08 | | Release date: | 2019-10-16 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 1 kHz fixed-target serial crystallography using a multilayer monochromator and an integrating pixel detector.
Iucrj, 6, 2019
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6HQ6
 | | Bacterial beta-1,3-oligosaccharide phosphorylase from GH149 | | Descriptor: | 1,2-ETHANEDIOL, BICINE, Bacterial beta-1,3-oligosaccharide phosphorylase, ... | | Authors: | Kuhaudomlarp, S, Stevenson, C.E.M, Lawson, D.M, Field, R.A. | | Deposit date: | 2018-09-24 | | Release date: | 2019-06-12 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | The structure of a GH149 beta-(1 → 3) glucan phosphorylase reveals a new surface oligosaccharide binding site and additional domains that are absent in the disaccharide-specific GH94 glucose-beta-(1 → 3)-glucose (laminaribiose) phosphorylase.
Proteins, 87, 2019
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6C89
 | | NDM-1 Beta-Lactamase Exhibits Differential Active Site Sequence Requirements for the Hydrolysis of Penicillin versus Carbapenem Antibiotics | | Descriptor: | 1,2-ETHANEDIOL, Beta-lactamase, CHLORIDE ION, ... | | Authors: | Palzkill, T, Sun, Z, Sankaran, B. | | Deposit date: | 2018-01-24 | | Release date: | 2018-12-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.75006151 Å) | | Cite: | Differential active site requirements for NDM-1 beta-lactamase hydrolysis of carbapenem versus penicillin and cephalosporin antibiotics.
Nat Commun, 9, 2018
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5L4Q
 | | Crystal Structure of Adaptor Protein 2 Associated Kinase 1 (AAK1) in Complex with LKB1 (AAK1 Dual Inhibitor) | | Descriptor: | 1,2-ETHANEDIOL, AP2-associated protein kinase 1, ~{N}-[5-(4-cyanophenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide | | Authors: | Sorrell, F.J, Williams, E, Fox, N, Abdul Azeez, K.R, Gileadi, O, von Delft, F, Edwards, A.M, Bountra, C, Elkins, J.M, Knapp, S. | | Deposit date: | 2016-05-26 | | Release date: | 2016-06-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Synthesis and Structure-Activity Relationships of 3,5-Disubstituted-pyrrolo[2,3- b]pyridines as Inhibitors of Adaptor-Associated Kinase 1 with Antiviral Activity.
J.Med.Chem., 2019
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5L57
 | | Crystal structure of Iso-citrate Dehydrogenase R132H in complex with a novel inhibitor (compound 13a) | | Descriptor: | (1~{R},5~{S})-3-[6-(3-methylbutoxy)-5-[[(1~{R},3~{S})-5-oxidanyl-2-adamantyl]carbamoyl]pyridin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid, Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Levy, C. | | Deposit date: | 2016-05-28 | | Release date: | 2016-12-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.695 Å) | | Cite: | Discovery and Optimization of Allosteric Inhibitors of Mutant Isocitrate Dehydrogenase 1 (R132H IDH1) Displaying Activity in Human Acute Myeloid Leukemia Cells.
J.Med.Chem., 59, 2016
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6GMC
 | | 1.2 A resolution structure of human hydroxyacid oxidase 1 bound with FMN and 4-carboxy-5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazole | | Descriptor: | 1,2-ETHANEDIOL, 5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylate, FLAVIN MONONUCLEOTIDE, ... | | Authors: | MacKinnon, S, Bezerra, G.A, Krojer, T, Smee, C, Arrowsmith, C.H, Edwards, E, Bountra, C, Oppermann, U, Brennan, P.E, Yue, W.W. | | Deposit date: | 2018-05-24 | | Release date: | 2018-06-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure of human hydroxyacid oxidase 1 bound with FMN and glycolate
To Be Published
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5EYU
 | | 1.72 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) P449M point mutant from Staphylococcus aureus in complex with NAD+ and BME-modified Cys289 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Betaine aldehyde dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Halavaty, A.S, Minasov, G, Chen, C, Joo, J.C, Yakunin, A.F, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2015-11-25 | | Release date: | 2015-12-09 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | 1.72 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) P449M point mutant from Staphylococcus aureus in complex with NAD+ and BME-modified Cys289
To Be Published
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5F0V
 | | X-ray crystal structure of a thiolase from Escherichia coli at 1.8 A resolution | | Descriptor: | 1,2-ETHANEDIOL, Acetyl-CoA acetyltransferase | | Authors: | Ithayaraja, M, Neelanjana, J, Wierenga, R, Savithri, H.S, Murthy, M.R.N. | | Deposit date: | 2015-11-28 | | Release date: | 2016-07-13 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of a thiolase from Escherichia coli at 1.8 angstrom resolution.
Acta Crystallogr.,Sect.F, 72, 2016
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5F38
 | | X-ray crystal structure of a thiolase from Escherichia coli at 1.8 A resolution | | Descriptor: | 1,2-ETHANEDIOL, Acetyl-CoA acetyltransferase, COENZYME A, ... | | Authors: | Ithayaraja, M, Neelanjana, J, Wierenga, R, Savithri, H.S, Murthy, M.R.N. | | Deposit date: | 2015-12-02 | | Release date: | 2016-07-13 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of a thiolase from Escherichia coli at 1.8 angstrom resolution.
Acta Crystallogr.,Sect.F, 72, 2016
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6KJL
 | | Xylanase J from Bacillus sp. strain 41M-1 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Manami, S, Teisuke, T, Nakatani, K, Katano, K, Kojima, K, Saka, N, Mikami, B, Yatsunami, R, Nakamura, S, Yasukawa, K. | | Deposit date: | 2019-07-22 | | Release date: | 2019-09-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Increase in the thermostability of GH11 xylanase XynJ from Bacillus sp. strain 41M-1 using site saturation mutagenesis.
Enzyme.Microb.Technol., 130, 2019
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4B3O
 | | Structures of HIV-1 RT and RNA-DNA Complex Reveal a Unique RT Conformation and Substrate Interface | | Descriptor: | (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE, 5'-D(*CP*GP*TP*AP*TP*GP*CP*CP*TP*AP*TP*AP*GP*TP *TP*AP*TP*TP*GP*TP*GP*GP*CP*C)-3', 5'-R(*AP*UP*GP*AP*3DRP*GP*GP*CP*CP*AP*CP*AP*AP*UP*AP *AP*CP*UP*AP*UP*AP*GP*GP*CP*AP*UP*A)-3', ... | | Authors: | Lapkouski, M, Tian, L, Miller, J.T, Le Grice, S.F.J, Yang, W. | | Deposit date: | 2012-07-25 | | Release date: | 2013-01-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Complexes of HIV-1 RT, Nnrti and RNA/DNA Hybrid Reveal a Structure Compatible with RNA Degradation
Nat.Struct.Mol.Biol., 20, 2013
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