3MPR
| Crystal Structure of endonuclease/exonuclease/phosphatase family protein from Bacteroides thetaiotaomicron, Northeast Structural Genomics Consortium Target BtR318A | Descriptor: | ACETIC ACID, BROMIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Kuzin, A, Su, M, Seetharaman, J, Mao, M, Xiao, R, Ciccosanti, C, Lee, D, Everett, J.K, Nair, R, Acton, T.B, Rost, B, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2010-04-27 | Release date: | 2010-05-26 | Last modified: | 2019-07-17 | Method: | X-RAY DIFFRACTION (1.899 Å) | Cite: | Northeast Structural Genomics Consortium Target BtR318A To be Published
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2RSQ
| Copper(I) loaded form of the first domain of the human copper chaperone for SOD1, CCS | Descriptor: | COPPER (I) ION, Copper chaperone for superoxide dismutase | Authors: | Banci, L, Bertini, I, Cantini, F, Kozyreva, T, Rubino, J.T. | Deposit date: | 2012-05-15 | Release date: | 2013-04-03 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Copper(I) loaded form of the first domain of the human copper chaperone for SOD1, CCS To be Published
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8IDH
| Bromodomain and Extra-terminal Domain (BET) BRD4 | Descriptor: | 7-[2-fluoranyl-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]-1~{H}-imidazo[4,5-b]pyridine, Bromodomain-containing protein 4 | Authors: | Cao, D, Zhiyan, D, Xiong, B. | Deposit date: | 2023-02-13 | Release date: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Discovery of 1 H -Imidazo[4,5- b ]pyridine Derivatives as Potent and Selective BET Inhibitors for the Management of Neuropathic Pain. J.Med.Chem., 66, 2023
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8IFQ
| SARS-CoV-2 3CL protease (3CLpro) in complex with compound 2 | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-19 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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8IFP
| SARS-CoV-2 3CL protease (3CLpro) in complex with compound 1 | Descriptor: | (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-19 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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8IFS
| SARS-CoV-2 3CL protease (3CLpro) in complex with compound 7 | Descriptor: | (8~{S})-7-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-19 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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4W99
| Apo-structure of the Y79F,W322E-double mutant of Etr1p | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADPH, B-specific] 1, mitochondrial, ... | Authors: | Quade, N, Voegeli, B, Rosenthal, R, Erb, T.J. | Deposit date: | 2014-08-27 | Release date: | 2015-03-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The use of ene adducts to study and engineer enoyl-thioester reductases. Nat.Chem.Biol., 11, 2015
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4W9K
| pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-((S)-2-acetamido-3-phenylpropanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 14) | Descriptor: | N-acetyl-L-phenylalanyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide, Transcription elongation factor B polypeptide 1, Transcription elongation factor B polypeptide 2, ... | Authors: | Gadd, M.S, Galdeano, C, van Molle, I, Ciulli, A. | Deposit date: | 2014-08-27 | Release date: | 2014-09-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities. J.Med.Chem., 57, 2014
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8IFT
| SARS-CoV-2 3CL protease (3CLpro) in complex with compound 10 | Descriptor: | (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2S)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-19 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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8IM2
| Crystal structure of human HPPD complexed with NTBC | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-{HYDROXY[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]METHYLENE}CYCLOHEXANE-1,3-DIONE, 4-hydroxyphenylpyruvate dioxygenase, ... | Authors: | Dong, J, Lin, H.-Y, Yang, G.-F. | Deposit date: | 2023-03-05 | Release date: | 2023-10-18 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Structure-based discovery of pyrazole-benzothiadiazole hybrid as human HPPD inhibitors. Structure, 31, 2023
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2SQC
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4WBS
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8IFR
| SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3 | Descriptor: | (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-5-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]hex-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-19 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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8IKR
| Crystal structure of DpaA | Descriptor: | YkuD domain-containing protein | Authors: | Wang, H.-J, Hsieh, K.-Y, Lee, S.-H, Chang, C.-I. | Deposit date: | 2023-03-01 | Release date: | 2023-10-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural basis for the hydrolytic activity of the transpeptidase-like protein DpaA to detach Braun's lipoprotein from peptidoglycan. Mbio, 14, 2023
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2RAJ
| SO4 bound PX-BAR membrane remodeling unit of Sorting Nexin 9 | Descriptor: | SULFATE ION, Sorting nexin-9 | Authors: | Pylypenko, O, Lundmark, R, Rasmuson, E, Carlsson, S.R, Rak, A. | Deposit date: | 2007-09-16 | Release date: | 2007-12-11 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | The PX-BAR membrane-remodeling unit of sorting nexin 9 Embo J., 26, 2007
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4WCC
| Catalytic domain of mouse 2',3'-cyclic nucleotide 3'- phosphodiesterase, with mutation P225G | Descriptor: | 2',3'-cyclic-nucleotide 3'-phosphodiesterase, ADENOSINE-2'-MONOPHOSPHATE, CHLORIDE ION | Authors: | Myllykoski, M, Raasakka, A, Kursula, P. | Deposit date: | 2014-09-04 | Release date: | 2015-09-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Determinants of ligand binding and catalytic activity in the myelin enzyme 2',3'-cyclic nucleotide 3'-phosphodiesterase. Sci Rep, 5, 2015
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8IGX
| SARS-CoV-2 3CL protease (3CLpro) in complex with compound 9 (simnotrelvir, SIM0417, SSD8432) | Descriptor: | (8~{S})-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-21 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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4PLF
| Crystal structure of ancestral apicomplexan lactate dehydrogenase with lactate. | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, PYRUVIC ACID, ... | Authors: | Boucher, J.I, Jacobowitz, J.R, Beckett, B.C, Classen, S, Theobald, D.L. | Deposit date: | 2014-05-16 | Release date: | 2014-07-02 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | An atomic-resolution view of neofunctionalization in the evolution of apicomplexan lactate dehydrogenases. Elife, 3, 2014
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8ISY
| Cryo-EM structure of free-state Crt-SPARTA | Descriptor: | Piwi domain-containing protein, TIR domain-containing protein | Authors: | Gao, X, Shang, K, Zhu, K, Wang, L, Mu, Z, Fu, X, Yu, X, Qin, B, Zhu, H, Ding, W, Cui, S. | Deposit date: | 2023-03-21 | Release date: | 2023-10-18 | Last modified: | 2024-02-07 | Method: | ELECTRON MICROSCOPY (3.27 Å) | Cite: | Nucleic-acid-triggered NADase activation of a short prokaryotic Argonaute. Nature, 625, 2024
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4WDB
| Catalytic domain of mouse 2',3'-cyclic nucleotide 3'- phosphodiesterase, with mutation R307Q, complexed with 2'-AMP | Descriptor: | 2',3'-cyclic-nucleotide 3'-phosphodiesterase, ADENOSINE-2'-MONOPHOSPHATE, CHLORIDE ION | Authors: | Myllykoski, M, Raasakka, A, Kursula, P. | Deposit date: | 2014-09-08 | Release date: | 2015-09-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Determinants of ligand binding and catalytic activity in the myelin enzyme 2',3'-cyclic nucleotide 3'-phosphodiesterase. Sci Rep, 5, 2015
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2TNF
| 1.4 A RESOLUTION STRUCTURE OF MOUSE TUMOR NECROSIS FACTOR, TOWARDS MODULATION OF ITS SELECTIVITY AND TRIMERISATION | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ISOPROPYL ALCOHOL, PROTEIN (TUMOR NECROSIS FACTOR ALPHA) | Authors: | Baeyens, K.J, De Bondt, H.L, Raeymaekers, A, Fiers, W, De Ranter, C.J. | Deposit date: | 1998-10-12 | Release date: | 1999-10-12 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | The structure of mouse tumour-necrosis factor at 1.4 A resolution: towards modulation of its selectivity and trimerization. Acta Crystallogr.,Sect.D, 55, 1999
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4PMI
| Crystal structure of Rev and Rev-response-element RNA complex | Descriptor: | PHOSPHATE ION, Protein Rev, Rev-Response-Element RNA | Authors: | Jayaraman, B, Crosby, D.C, Homer, C, Ribeiro, I, Mavor, D, Frankel, A.D. | Deposit date: | 2014-05-21 | Release date: | 2014-12-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | RNA-directed remodeling of the HIV-1 protein Rev orchestrates assembly of the Rev-Rev response element complex. Elife, 4, 2014
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8HX8
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8IGY
| SARS-CoV-2 3CL protease (3CLpro) in complex with nirmatrelvir | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-21 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
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2RKF
| HIV-1 PR resistant mutant + LPV | Descriptor: | GLYCEROL, N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE, PROTEASE RETROPEPSIN, ... | Authors: | Rezacova, P, Brynda, J, Kozisek, M, Saskova, K.G, Konvalinka, J. | Deposit date: | 2007-10-16 | Release date: | 2008-08-05 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Ninety-nine is not enough: molecular characterization of inhibitor-resistant human immunodeficiency virus type 1 protease mutants with insertions in the flap region J.Virol., 82, 2008
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