5F3G
 
 | | Crystal structure of human KDM4A in complex with compound 53a | | Descriptor: | 8-[4-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Le Bihan, Y.-V, Westwood, I.M, van Montfort, R.L.M. | | Deposit date: | 2015-12-02 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors.
J.Med.Chem., 59, 2016
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8U5Z
 | | Structure of Mango II variant aptamer bound to T01-7M-B | | Descriptor: | 2-[(E)-(1,7-dimethylquinolin-4(1H)-ylidene)methyl]-3-{2,16-dioxo-20-[(3aR,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium, Mango II variant, POTASSIUM ION, ... | | Authors: | Passalacqua, L.F.M, Ferre-D'Amare, A.R. | | Deposit date: | 2023-09-13 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure of Mango II variant aptamer bound to T01-7M-B
To Be Published
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2X94
 | | Crystal structure of AnCE-perindoprilat complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ANGIOTENSIN CONVERTING ENZYME, ... | | Authors: | Akif, M, Georgiadis, D, Mahajan, A, Dive, V, Sturrock, E.D, Isaac, R.E, Acharya, K.R. | | Deposit date: | 2010-03-14 | | Release date: | 2010-06-02 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | High Resolution Crystal Structures of Drosophila Melanogaster Angiotensin Converting Enzyme in Complex with Novel Inhibitors and Anti- Hypertensive Drugs.
J.Mol.Biol., 400, 2010
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6PT5
 | | Crystal Structure of Class D Beta-lactamase OXA-48 with Cefoxitin | | Descriptor: | (2R)-2-{(1S)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, CHLORIDE ION, Class D Carbapenemase OXA-48 | | Authors: | Akhtar, A, Chen, Y. | | Deposit date: | 2019-07-14 | | Release date: | 2020-01-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.304 Å) | | Cite: | Structural Basis for Substrate Specificity and Carbapenemase Activity of OXA-48 Class D beta-Lactamase.
Acs Infect Dis., 6, 2020
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4XTZ
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6DXM
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5UFC
 | | Crystal Structure of Variable Lymphocyte Receptor (VLR) Tn4-22 with H-trisaccharide bound | | Descriptor: | Tn4-22, alpha-L-fucopyranose-(1-2)-beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Collins, B.C, Gunn, R.J, McKitrick, T.R, Cummings, R.D, Cooper, M.D, Herrin, B.R, Wilson, I.A. | | Deposit date: | 2017-01-04 | | Release date: | 2017-10-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.888 Å) | | Cite: | Structural Insights into VLR Fine Specificity for Blood Group Carbohydrates.
Structure, 25, 2017
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6TV9
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3ILP
 | | Structure of mCD1d with bound glycolipid BbGL-2f from Borrelia burgdorferi | | Descriptor: | (2S)-3-(alpha-D-galactopyranosyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zajonc, D.M. | | Deposit date: | 2009-08-07 | | Release date: | 2010-01-26 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Lipid binding orientation within CD1d affects recognition of Borrelia burgorferi antigens by NKT cells.
Proc.Natl.Acad.Sci.USA, 107, 2010
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3I6Z
 | | 3D Structure of Torpedo californica acetylcholinesterase complexed with N-saccharinohexyl-galanthamine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{6-[(4aS,6R,8aS)-6-hydroxy-3-methoxy-5,6,9,10-tetrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]hexyl}-1 ,2-benzisothiazol-3(2H)-one 1,1-dioxide, ... | | Authors: | Lamba, D, Bartolucci, C. | | Deposit date: | 2009-07-07 | | Release date: | 2010-01-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Probing Torpedo californica acetylcholinesterase catalytic gorge with two novel bis-functional galanthamine derivatives.
J.Med.Chem., 53, 2010
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6DVT
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7UYS
 | | Crystal structure of TYK2 kinase domain in complex with compound 16 | | Descriptor: | 2-(2,6-difluorophenyl)-4-(4-methoxyanilino)-5H-pyrrolo[3,4-d]pyrimidin-5-one, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Mondal, S, Carriero, S, Dahlgren, M, Harriman, G.C, Kennedy-Smith, J.J, Kapeller, R, Lawson, J.P, Romero, D.L, Shelley, M, Wester, R.T, Westlin, W, Mc Elwee, J.J, Miao, W, Edmondson, S.D, Massee, C.E. | | Deposit date: | 2022-05-07 | | Release date: | 2022-08-24 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis.
Bioorg.Med.Chem.Lett., 73, 2022
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5CKQ
 | | CUB1-EGF-CUB2 domains of rat MASP-1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Mannan-binding lectin serine protease 1, ... | | Authors: | Nan, R, Furze, C.M, Wright, D.W, Gor, J, Wallis, R, Perkins, S.J. | | Deposit date: | 2015-07-15 | | Release date: | 2017-01-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.704 Å) | | Cite: | Flexibility in Mannan-Binding Lectin-Associated Serine Proteases-1 and -2 Provides Insight on Lectin Pathway Activation.
Structure, 25, 2017
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7UT3
 | | Crystal structure of complex of Fab, G10C with GalNAc-pNP | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-nitrophenyl 2-acetamido-2-deoxy-alpha-D-galactopyranoside, Fab protein heavy chain, ... | | Authors: | Li, M, Wlodawer, A. | | Deposit date: | 2022-04-26 | | Release date: | 2022-09-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Development of a GalNAc-Tyrosine-Specific Monoclonal Antibody and Detection of Tyrosine O -GalNAcylation in Numerous Human Tissues and Cell Lines.
J.Am.Chem.Soc., 144, 2022
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8OEO
 | | Aspergillus niger ferulic acid decarboxylase (Fdc) V186C-A296C (DB4) variant in complex with prenylated flavin | | Descriptor: | 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, Ferulic acid decarboxylase 1, MANGANESE (II) ION, ... | | Authors: | Roberts, G.W, Leys, D. | | Deposit date: | 2023-03-10 | | Release date: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Aspergillus niger ferulic acid decarboxylase (Fdc) V186C-A296C (DB4) variant in complex with prenylated flavin
To Be Published
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8OEH
 | | Aspergillus niger ferulic acid decarboxylase (Fdc) C122-S261C (DB3) variant in complex with prenylated flavin | | Descriptor: | 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, Ferulic acid decarboxylase 1, MANGANESE (II) ION, ... | | Authors: | Roberts, G.W, Leys, D. | | Deposit date: | 2023-03-10 | | Release date: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Aspergillus niger ferulic acid decarboxylase (Fdc) C122-S261C (DB3) variant in complex with prenylated flavin
To Be Published
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5UK2
 | | CryoEM structure of an influenza virus receptor-binding site antibody-antigen interface - Class 4 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1, ... | | Authors: | Liu, Y, Pan, J, Caradonna, T, Jenni, S, Raymond, D.D, Schmidt, A.G, Harrison, S.C, Grigorieff, N. | | Deposit date: | 2017-01-19 | | Release date: | 2017-05-31 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (4.8 Å) | | Cite: | CryoEM Structure of an Influenza Virus Receptor-Binding Site Antibody-Antigen Interface.
J. Mol. Biol., 429, 2017
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3ID5
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4XWG
 | | Crystal Structure of LCAT (C31Y) in complex with Fab1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab1 Heavy Chain, Fab1 Light Chain, ... | | Authors: | Piper, D.E, Walker, N.P.C, Romanow, W.G, Thibault, S.T. | | Deposit date: | 2015-01-28 | | Release date: | 2015-07-29 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | The high-resolution crystal structure of human LCAT.
J.Lipid Res., 56, 2015
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5UJZ
 | | CryoEM structure of an influenza virus receptor-binding site antibody-antigen interface - Class 1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1, ... | | Authors: | Liu, Y, Pan, J, Caradonna, T, Jenni, S, Raymond, D.D, Schmidt, A.G, Harrison, S.C, Grigorieff, N. | | Deposit date: | 2017-01-19 | | Release date: | 2017-05-31 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (4.8 Å) | | Cite: | CryoEM Structure of an Influenza Virus Receptor-Binding Site Antibody-Antigen Interface.
J. Mol. Biol., 429, 2017
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6H1Q
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4QI7
 | | Cellobiose dehydrogenase from Neurospora crassa, NcCDH | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Cellobiose dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Tan, T.C, Gandini, R, Sygmund, C, Kittl, R, Haltrich, D, Ludwig, R, Hallberg, B.M, Divne, C. | | Deposit date: | 2014-05-30 | | Release date: | 2015-07-15 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural basis for cellobiose dehydrogenase action during oxidative cellulose degradation.
Nat Commun, 6, 2015
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4QM1
 | | Crystal Structure of the Inosine 5'-monophosphate Dehydrogenase with an Internal Deletion of the CBS Domain from Bacillus anthracis str. Ames complexed with inhibitor D67 | | Descriptor: | 2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)acetamide, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase | | Authors: | Kim, Y, Makowska-Grzyska, M, Gu, M, Mandapati, K, Gollapalli, D, Gorla, S.K, Zhang, M, Hedstrom, L, Anderson, W.F, Joachimiak, A, CSGID, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2014-06-14 | | Release date: | 2014-07-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.7964 Å) | | Cite: | Crystal Structure of the Inosine 5'-monophosphate Dehydrogenase with an Internal Deletion of the CBS Domain from Bacillus anthracis str. Ames complexed with inhibitor D67
To be Published, 2014
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6H51
 | | Crystal structure of human KDM5B in complex with compound 34f | | Descriptor: | 1,2-ETHANEDIOL, 8-[4-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ... | | Authors: | Le Bihan, Y.V, Velupillai, S, van Montfort, R.L.M. | | Deposit date: | 2018-07-23 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
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8EAR
 | | Structure of the full-length IP3R1 channel determined in the presence of Calcium/IP3/ATP | | Descriptor: | (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL, ADENOSINE-5'-TRIPHOSPHATE, CALCIUM ION, ... | | Authors: | Fan, G, Baker, M.R, Terry, L.E, Arige, V, Chen, M, Seryshev, A.B, Baker, M.L, Ludtke, S.J, Yule, D.I, Serysheva, I.I. | | Deposit date: | 2022-08-29 | | Release date: | 2022-11-23 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Conformational motions and ligand-binding underlying gating and regulation in IP 3 R channel.
Nat Commun, 13, 2022
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