7QSL
 
 | | Bovine complex I in lipid nanodisc, Active-apo | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, Acyl carrier protein, ... | | Authors: | Chung, I, Bridges, H.R, Hirst, J. | | Deposit date: | 2022-01-13 | | Release date: | 2022-05-25 | | Last modified: | 2022-09-28 | | Method: | ELECTRON MICROSCOPY (2.76 Å) | | Cite: | Cryo-EM structures define ubiquinone-10 binding to mitochondrial complex I and conformational transitions accompanying Q-site occupancy.
Nat Commun, 13, 2022
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7QSN
 | | Bovine complex I in lipid nanodisc, Deactive-apo | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, Acyl carrier protein, ... | | Authors: | Chung, I, Bridges, H.R, Hirst, J. | | Deposit date: | 2022-01-13 | | Release date: | 2022-05-25 | | Last modified: | 2022-09-28 | | Method: | ELECTRON MICROSCOPY (2.81 Å) | | Cite: | Cryo-EM structures define ubiquinone-10 binding to mitochondrial complex I and conformational transitions accompanying Q-site occupancy.
Nat Commun, 13, 2022
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7QSK
 | | Bovine complex I in lipid nanodisc, Active-Q10 | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, Acyl carrier protein, ... | | Authors: | Chung, I, Bridges, H.R, Hirst, J. | | Deposit date: | 2022-01-13 | | Release date: | 2022-05-25 | | Last modified: | 2022-09-28 | | Method: | ELECTRON MICROSCOPY (2.84 Å) | | Cite: | Cryo-EM structures define ubiquinone-10 binding to mitochondrial complex I and conformational transitions accompanying Q-site occupancy.
Nat Commun, 13, 2022
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2VUR
 | | Chemical dissection of the link between Streptozotocin, O-GlcNAc and pancreatic cell death | | Descriptor: | 2-deoxy-2-{[(2-hydroxy-1-methylhydrazino)carbonyl]amino}-beta-D-glucopyranose, O-GLCNACASE NAGJ, SULFATE ION | | Authors: | Pathak, S, Dorfmueller, H.C, Borodkin, V.S, van Aalten, D.M.F. | | Deposit date: | 2008-05-29 | | Release date: | 2009-02-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Chemical Dissection of the Link between Streptozotocin, O-Glcnac, and Pancreatic Cell Death.
Chem.Biol., 15, 2008
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7QSO
 | | Bovine complex I in lipid nanodisc, State 3 (Slack) | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, Acyl carrier protein, ... | | Authors: | Chung, I, Bridges, H.R, Hirst, J. | | Deposit date: | 2022-01-13 | | Release date: | 2022-05-25 | | Last modified: | 2022-09-28 | | Method: | ELECTRON MICROSCOPY (3.02 Å) | | Cite: | Cryo-EM structures define ubiquinone-10 binding to mitochondrial complex I and conformational transitions accompanying Q-site occupancy.
Nat Commun, 13, 2022
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8SK5
 | | Crystal structure of the SARS-CoV-2 neutralizing VHH 7A9 bound to the spike receptor binding domain | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, anti-SARS-CoV-2 receptor binding domain VHH | | Authors: | Noland, C.L, Pande, K, Zhang, L, Zhou, H, Galli, J, Eddins, M, Gomez-Llorente, Y. | | Deposit date: | 2023-04-18 | | Release date: | 2023-08-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.011 Å) | | Cite: | Discovery and multimerization of cross-reactive single-domain antibodies against SARS-like viruses to enhance potency and address emerging SARS-CoV-2 variants.
Sci Rep, 13, 2023
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8BJ7
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5TXK
 | | CRYSTAL STRUCTURE OF USP35 C450S IN COMPLEX WITH UBIQUITIN | | Descriptor: | 1,2-ETHANEDIOL, Polyubiquitin-B, SULFATE ION, ... | | Authors: | Bader, G, Weiss-Puxbaum, A, Zoephel, A. | | Deposit date: | 2016-11-17 | | Release date: | 2018-05-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Expansion of DUB functionality generated by alternative isoforms - USP35, a case study.
J. Cell. Sci., 131, 2018
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8BJ8
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8ULD
 | | SARA CoV-2 3C-like protease in complex with GSK3487016A | | Descriptor: | 1,2-ETHANEDIOL, N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2S,3R)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(propan-2-yl)amino]butan-2-yl}-L-leucinamide, Replicase polyprotein 1a | | Authors: | Williams, S.P, Concha, N.O. | | Deposit date: | 2023-10-16 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Exploration of the P1 residue in 3CL protease inhibitors leading to the discovery of a 2-tetrahydrofuran P1 replacement.
Bioorg.Med.Chem., 100, 2024
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4MSW
 | | Y78 ester mutant of KcsA in high K+ | | Descriptor: | ANTIBODY FAB FRAGMENT HEAVY CHAIN, ANTIBODY FAB FRAGMENT LIGHT CHAIN, DIACYL GLYCEROL, ... | | Authors: | Matulef, K, Valiyaveetil, F.I. | | Deposit date: | 2013-09-18 | | Release date: | 2013-10-30 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Using protein backbone mutagenesis to dissect the link between ion occupancy and C-type inactivation in K+ channels.
Proc.Natl.Acad.Sci.USA, 110, 2013
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4NAU
 | | S. aureus CoaD with Inhibitor | | Descriptor: | 2-[2-[(1S,2S)-2-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohexyl]-6-ethyl-pyrimidin-4-yl]-4-oxidanyl-6-oxidanylidene-1H-pyrimidine-5-carboxamide, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, Phosphopantetheine adenylyltransferase | | Authors: | Lahiri, S.D. | | Deposit date: | 2013-10-22 | | Release date: | 2014-03-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Discovery of Inhibitors of 4'-Phosphopantetheine Adenylyltransferase (PPAT) To Validate PPAT as a Target for Antibacterial Therapy.
Antimicrob.Agents Chemother., 57, 2013
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8QOW
 | | LTA4 hydrolase in complex with compound 2(S) | | Descriptor: | (2~{S})-2-azanyl-3-[3-[4-[3-fluoranyl-5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxyphenyl]pyrazol-1-yl]propan-1-ol, ACETATE ION, IMIDAZOLE, ... | | Authors: | Srinivas, H. | | Deposit date: | 2023-09-29 | | Release date: | 2023-12-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery of Amino Alcohols as Highly Potent, Selective, and Orally Efficacious Inhibitors of Leukotriene A4 Hydrolase.
J.Med.Chem., 66, 2023
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6Y2G
 | | Crystal structure (orthorhombic 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 nsp5, ~{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: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 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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6AWJ
 | | Staphylococcus aureus Type II pantothenate kinase in complex with ADP and pantothenate analog Deoxy-MeO-N5Pan with pantothenate present in reaction | | Descriptor: | (2R)-2-hydroxy-N-{3-[(5-methoxypentyl)amino]-3-oxopropyl}-3,3-dimethylbutanamide, ADENOSINE-5'-DIPHOSPHATE, Type II pantothenate kinase | | Authors: | Chen, Y, Antoshchenko, T, Strauss, E, Barnard, L, Huang, Y.H. | | Deposit date: | 2017-09-05 | | Release date: | 2018-09-12 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-based identification of uncompetitive inhibitors for Staphylococcus aureus pantothenate kinase.
To Be Published
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6OYY
 | | Crystal structure of Mtb aspartate decarboxylase, pyrazinoic acid complex | | Descriptor: | Aspartate 1-decarboxylase alpha chain, Aspartate 1-decarboxylase beta chain, PYRAZINE-2-CARBOXYLIC ACID | | Authors: | Sun, Q, Li, X, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2019-05-15 | | Release date: | 2020-02-05 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The molecular basis of pyrazinamide activity on Mycobacterium tuberculosis PanD.
Nat Commun, 11, 2020
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6AWI
 | | Staphylococcus aureus Type II pantothenate kinase in complex with ADP and pantothenate analog Deoxy-N5Pan | | Descriptor: | (2R)-2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide, ADENOSINE-5'-DIPHOSPHATE, Type II pantothenate kinase | | Authors: | Chen, Y, Antoshchenko, T, Strauss, E, Barnard, L, Huang, Y.H. | | Deposit date: | 2017-09-05 | | Release date: | 2018-09-12 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-based identification of uncompetitive inhibitors for Staphylococcus aureus pantothenate kinase.
To Be Published
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6P02
 | | Crystal structure of Mtb aspartate decarboxylase, 6-Chlorine pyrazinoic acid complex | | Descriptor: | 6-chloropyrazine-2-carboxylic acid, Aspartate 1-decarboxylase alpha chain, Aspartate 1-decarboxylase beta chain | | Authors: | Sun, Q, Li, X, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2019-05-16 | | Release date: | 2020-02-05 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | The molecular basis of pyrazinamide activity on Mycobacterium tuberculosis PanD.
Nat Commun, 11, 2020
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6OZ8
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5JDO
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6P1Y
 | | Crystal structure of Mtb aspartate decarboxylase mutant M117I | | Descriptor: | AMMONIUM ION, Aspartate 1-decarboxylase alpha chain, Aspartate 1-decarboxylase beta chain, ... | | Authors: | Sun, Q, Li, X, Sacchettini, J.C, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2019-05-20 | | Release date: | 2020-02-05 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | The molecular basis of pyrazinamide activity on Mycobacterium tuberculosis PanD.
Nat Commun, 11, 2020
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5K0C
 | | Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole | | Descriptor: | 1,2-ETHANEDIOL, 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | Deposit date: | 2016-05-17 | | Release date: | 2016-09-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.
J. Med. Chem., 59, 2016
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6TNP
 | | Crystal structure of the ScFv-5E5 in complex with a Tn glycopeptide | | Descriptor: | (2~{S})-~{N}-[2-[[(2~{S})-1-[[(2~{S},3~{R})-3-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-[[(2~{S})-1-[(2~{S})-2-aminocarbonylpyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]-1-[(2~{S})-2-azanylpropanoyl]pyrrolidine-2-carboxamide, Heavy chain of our ScFv-5E5, Light chain of our ScFv-5E5 | | Authors: | Macias-Leon, J, Corzana, F, Hurtado-Guerrero, R. | | Deposit date: | 2019-12-09 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural characterization of an unprecedented lectin-like antitumoral anti-MUC1 antibody.
Chem.Commun.(Camb.), 56, 2020
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4RFS
 | | Structure of a pantothenate energy coupling factor transporter | | Descriptor: | Energy-coupling factor transporter ATP-binding protein EcfA1, Energy-coupling factor transporter ATP-binding protein EcfA2, Energy-coupling factor transporter transmembrane protein EcfT, ... | | Authors: | Zhang, M, Bao, Z, Zhao, Q, Guo, H, Xu, K, Zhang, P. | | Deposit date: | 2014-09-27 | | Release date: | 2014-12-24 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.232 Å) | | Cite: | Structure of a pantothenate transporter and implications for ECF module sharing and energy coupling of group II ECF transporters.
Proc.Natl.Acad.Sci.USA, 111, 2014
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6ZBA
 | | Crystal structure of PDE4D2 in complex with inhibitor LEO39652 | | Descriptor: | 1,2-ETHANEDIOL, 2-methylpropyl 1-[8-methoxy-5-(1-oxidanylidene-3~{H}-2-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate, DIMETHYL SULFOXIDE, ... | | Authors: | Akutsu, M, Hakansson, M, Welin, M, Svensson, A, Logan, D.T, Sorensen, M.D. | | Deposit date: | 2020-06-08 | | Release date: | 2020-09-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery and Early Clinical Development of Isobutyl 1-[8-Methoxy-5-(1-oxo-3 H -isobenzofuran-5-yl)-[1,2,4]triazolo[1,5- a ]pyridin-2-yl]cyclopropanecarboxylate (LEO 39652), a Novel "Dual-Soft" PDE4 Inhibitor for Topical Treatment of Atopic Dermatitis.
J.Med.Chem., 63, 2020
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