6Y2F
| Crystal structure (monoclinic form) of the complex resulting from the reaction between SARS-CoV-2 (2019-nCoV) main protease and tert-butyl (1-((S)-1-(((S)-4-(benzylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-3-cyclopropyl-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate (alpha-ketoamide 13b) | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | Authors: | Zhang, L, Lin, D, Sun, X, Hilgenfeld, R. | Deposit date: | 2020-02-15 | Release date: | 2020-03-04 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved alpha-ketoamide inhibitors. Science, 368, 2020
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6Y7M
| Crystal structure of the complex resulting from the reaction between the SARS-CoV main protease and tert-butyl (1-((S)-3-cyclohexyl-1-(((S)-4-(cyclopropylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclohexyl-1-[[(2~{S},3~{R})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | Authors: | Zhang, L, Lin, D, Hilgenfeld, R. | Deposit date: | 2020-03-01 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved alpha-ketoamide inhibitors. Science, 368, 2020
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6Y2E
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5N19
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5N5O
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6Y72
| Pseudomonas stutzeri nitrous oxide reductase mutant, H178A | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, CHLORIDE ION, ... | Authors: | Zhang, L, Kroneck, P.M.H, Einsle, O. | Deposit date: | 2020-02-27 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | A [3Cu:2S] cluster provides insight into the assembly and function of the Cu Z site of nitrous oxide reductase. Chem Sci, 12, 2021
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6Y71
| Pseudomonas stutzeri nitrous oxide reductase mutant, H130A | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, CHLORIDE ION, ... | Authors: | Zhang, L, Kroneck, P.M.H, Einsle, O. | Deposit date: | 2020-02-27 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | A [3Cu:2S] cluster provides insight into the assembly and function of the Cu Z site of nitrous oxide reductase. Chem Sci, 12, 2021
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6Y6Y
| Pseudomonas stutzeri nitrous oxide reductase mutant, H129A | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, CHLORIDE ION, ... | Authors: | Zhang, L, Kroneck, P.M.H, Einsle, O. | Deposit date: | 2020-02-27 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | A [3Cu:2S] cluster provides insight into the assembly and function of the Cu Z site of nitrous oxide reductase. Chem Sci, 12, 2021
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6Y7E
| Pseudomonas stutzeri nitrous oxide reductase mutant, H494A | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ... | Authors: | Zhang, L, Kroneck, P.M.H, Einsle, O. | Deposit date: | 2020-02-28 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A [3Cu:2S] cluster provides insight into the assembly and function of the Cu Z site of nitrous oxide reductase. Chem Sci, 12, 2021
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6Y7D
| Pseudomonas stutzeri nitrous oxide reductase mutant, H433A | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, CHLORIDE ION, ... | Authors: | Zhang, L, Kroneck, P.M.H, Einsle, O. | Deposit date: | 2020-02-28 | Release date: | 2021-01-27 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A [3Cu:2S] cluster provides insight into the assembly and function of the Cu Z site of nitrous oxide reductase. Chem Sci, 12, 2021
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6Y77
| Pseudomonas stutzeri nitrous oxide reductase mutant, H326A | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DINUCLEAR COPPER ION, FORMIC ACID, ... | Authors: | Zhang, L, Kroneck, P.M.H, Einsle, O. | Deposit date: | 2020-02-28 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | A [3Cu:2S] cluster provides insight into the assembly and function of the Cu Z site of nitrous oxide reductase. Chem Sci, 12, 2021
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4ZJB
| Crystal structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase(FabZ) in complex with holo-ACP from Helicobacter pylori | Descriptor: | 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ, 4'-PHOSPHOPANTETHEINE, Acyl carrier protein, ... | Authors: | Zhang, L, Zhang, L, Shen, X, Jiang, H. | Deposit date: | 2015-04-29 | Release date: | 2016-11-02 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Crystal structure of FabZ-ACP complex reveals a dynamic seesaw-like catalytic mechanism of dehydratase in fatty acid biosynthesis. Cell Res., 26, 2016
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6Z2E
| Crystal structure of SARS-CoV-2 Mpro in complex with the activity-based probe, biotin-PEG(4)-Abu-Tle-Leu-Gln-vinylsulfone | Descriptor: | (4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[3-[2-[2-[2-[2-[5-[(3~{a}~{S},4~{R},6~{a}~{R})-2-oxidanylidene-3,3~{a},4,6~{a}-tetrahydro-1~{H}-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3,3-dimethyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-6-methylsulfonyl-hexanamide, 3C-like proteinase, CHLORIDE ION, ... | Authors: | Zhang, L, Hilgenfeld, R. | Deposit date: | 2020-05-15 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structure of SARS-CoV-2 Mpro in complex with the activity-based probe, biotin-PEG(4)-Abu-Tle-Leu-Gln-vinylsulfone To Be Published
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3JBL
| Cryo-EM Structure of the Activated NAIP2/NLRC4 Inflammasome Reveals Nucleated Polymerization | Descriptor: | NLR family CARD domain-containing protein 4 | Authors: | Zhang, L, Chen, S, Ruan, J, Wu, J, Tong, A.B, Yin, Q, Li, Y, David, L, Lu, A, Wang, W.L, Marks, C, Ouyang, Q, Zhang, X, Mao, Y, Wu, H. | Deposit date: | 2015-09-05 | Release date: | 2015-10-21 | Last modified: | 2018-07-18 | Method: | ELECTRON MICROSCOPY (4.5 Å) | Cite: | Cryo-EM structure of the activated NAIP2-NLRC4 inflammasome reveals nucleated polymerization. Science, 350, 2015
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6RKZ
| Recombinant Pseudomonas stutzeri nitrous oxide reductase, form II | Descriptor: | (MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ... | Authors: | Zhang, L, Wuest, A, Prasser, B, Mueller, C, Einsle, O. | Deposit date: | 2019-04-30 | Release date: | 2019-06-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.601 Å) | Cite: | Functional assembly of nitrous oxide reductase provides insights into copper site maturation. Proc.Natl.Acad.Sci.USA, 116, 2019
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6RL0
| Recombinant Pseudomonas stutzeri nitrous oxide reductase, form I | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, CHLORIDE ION, ... | Authors: | Zhang, L, Wuest, A, Prasser, B, Mueller, C, Einsle, O. | Deposit date: | 2019-04-30 | Release date: | 2019-06-26 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Functional assembly of nitrous oxide reductase provides insights into copper site maturation. Proc.Natl.Acad.Sci.USA, 116, 2019
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5H9H
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5H9G
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4JIR
| Crystal Structure Of Aldose Reductase (AKR1B1) Complexed With NADP+ And Epalrestat | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SULFATE ION, ... | Authors: | Zhang, L, Zheng, X, Zhang, H, Zhao, Y, Chen, K, Zhai, J, Hu, X. | Deposit date: | 2013-03-06 | Release date: | 2013-10-23 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Inhibitor selectivity between aldo-keto reductase superfamily members AKR1B10 and AKR1B1: Role of Trp112 (Trp111). Febs Lett., 587, 2013
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4I5X
| Crystal Structure Of AKR1B10 Complexed With NADP+ And Flufenamic acid | Descriptor: | 2-[[3-(TRIFLUOROMETHYL)PHENYL]AMINO] BENZOIC ACID, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Zhang, L, Zheng, X, Chen, S, Zhai, J, Zhang, H, Zhao, Y. | Deposit date: | 2012-11-29 | Release date: | 2013-10-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Inhibitor selectivity between aldo-keto reductase superfamily members AKR1B10 and AKR1B1: Role of Trp112 (Trp111) Febs Lett., 587, 2013
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4JII
| Crystal Structure Of AKR1B10 Complexed With NADP+ And Zopolrestat | Descriptor: | 3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Zhang, L, Zheng, X, Zhang, H, Zhao, Y, Chen, K, Zhai, J, Hu, X, Structural Genomics Consortium (SGC) | Deposit date: | 2013-03-06 | Release date: | 2013-10-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Inhibitor selectivity between aldo-keto reductase superfamily members AKR1B10 and AKR1B1: Role of Trp112 (Trp111). Febs Lett., 587, 2013
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4JIH
| Crystal Structure Of AKR1B10 Complexed With NADP+ And Epalrestat | Descriptor: | Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid | Authors: | Zhang, L, Zheng, X, Zhang, H, Zhao, Y, Chen, K, Zhai, J, Hu, X, Structural Genomics Consortium (SGC) | Deposit date: | 2013-03-06 | Release date: | 2013-10-23 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Inhibitor selectivity between aldo-keto reductase superfamily members AKR1B10 and AKR1B1: Role of Trp112 (Trp111). Febs Lett., 587, 2013
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4GQG
| Crystal structure of AKR1B10 complexed with NADP+ | Descriptor: | Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Zhang, L, Zheng, X, Chen, S, Zhai, J, Hu, X. | Deposit date: | 2012-08-23 | Release date: | 2013-08-28 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Inhibitor selectivity between aldo-keto reductase superfamily members AKR1B10 and AKR1B1: Role of Trp112 (Trp111) Febs Lett., 587, 2013
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5C1U
| Crystal structure of EV71 3C Proteinase in complex with Compound Xb | Descriptor: | (2S)-2-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-N-[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-phenyl-propanamide, 3C proteinase | Authors: | Zhang, L, Huang, G, Cai, Q, Zhao, C, Ren, H, Li, P, Li, N, Chen, S, Li, J, Lin, T. | Deposit date: | 2015-06-15 | Release date: | 2016-06-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Optimize the interactions at S4 with efficient inhibitors targeting 3C proteinase from enterovirus 71 J.Mol.Recognit., 29, 2016
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5C1X
| Crystal structure of EV71 3C Proteinase in complex with Compound VIII | Descriptor: | (phenylmethyl) N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate, 3C proteinase | Authors: | Zhang, L, Huang, G, Cai, Q, Zhao, C, Ren, H, Li, P, Li, N, Chen, S, Li, J, Lin, T. | Deposit date: | 2015-06-15 | Release date: | 2016-06-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Optimize the interactions at S4 with efficient inhibitors targeting 3C proteinase from enterovirus 71 J.Mol.Recognit., 29, 2016
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