7UAM
 
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (6-(3-(4,4-difluoropiperidin-1-yl)propyl)-4-methylpyridin-2-amine) | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-methylpyridin-2-amine, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2022-03-13 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.837 Å) | | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Bioorg.Med.Chem., 69, 2022
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2OO8
 | | Synthesis, Structural Analysis, and SAR Studies of Triazine Derivatives as Potent, Selective Tie-2 Inhibitors | | Descriptor: | Angiopoietin-1 receptor, N-{3-[3-(DIMETHYLAMINO)PROPYL]-5-(TRIFLUOROMETHYL)PHENYL}-4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]BENZAMIDE | | Authors: | Bellon, S.F, Kim, J. | | Deposit date: | 2007-01-25 | | Release date: | 2007-03-20 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Synthesis, structural analysis, and SAR studies of triazine derivatives as potent, selective Tie-2 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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5LCQ
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7UAO
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with (6-(3-(4,4-difluoropiperidin-1-yl)propyl)-4-methylpyridin-2-amine) | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(4,4-difluoropiperidin-1-yl)propyl]-4-methylpyridin-2-amine, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2022-03-13 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Bioorg.Med.Chem., 69, 2022
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7CCU
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3B6A
 | | Crystal structure of the Streptomyces coelicolor TetR family protein ActR in complex with actinorhodin | | Descriptor: | 2,2'-[(1R,1'R,3S,3'S)-6,6',9,9'-tetrahydroxy-1,1'-dimethyl-5,5',10,10'-tetraoxo-3,3',4,4',5,5',10,10'-octahydro-1H,1'H-8,8'-bibenzo[g]isochromene-3,3'-diyl]diacetic acid, ActR protein | | Authors: | Willems, A.R, Junop, M.S. | | Deposit date: | 2007-10-28 | | Release date: | 2008-02-05 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Crystal structures of the Streptomyces coelicolor TetR-like protein ActR alone and in complex with actinorhodin or the actinorhodin biosynthetic precursor (S)-DNPA.
J.Mol.Biol., 376, 2008
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3BGQ
 | | Human Pim-1 kinase in complex with an triazolo pyridazine inhibitor VX2 | | Descriptor: | N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine, Proto-oncogene serine/threonine-protein kinase Pim-1 | | Authors: | Jacobs, M.D. | | Deposit date: | 2007-11-27 | | Release date: | 2007-12-11 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Docking study yields four novel inhibitors of the protooncogene pim-1 kinase.
J.Med.Chem., 51, 2008
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2OME
 | | Crystal structure of human CTBP2 dehydrogenase complexed with NAD(H) | | Descriptor: | C-terminal-binding protein 2, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Pilka, E.S, Guo, K, Rojkova, A, Debreczeni, J.E, Kavanagh, K.L, von Delft, F, Arrowsmith, C.H, Weigelt, J, Edwards, A, Sundstrom, M, Oppermann, U, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-01-22 | | Release date: | 2007-02-06 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structure of human CTBP2 dehydrogenase complexed with NAD(H)
To be Published
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7UPE
 | | Tau Paired Helical Filament from Alzheimer's Disease not incubated with EGCG | | Descriptor: | Isoform Tau-F of Microtubule-associated protein tau | | Authors: | Seidler, P.M, Murray, K.A, Boyer, D.R, Ge, P, Sawaya, M.R, Eisenberg, D.S. | | Deposit date: | 2022-04-15 | | Release date: | 2022-09-28 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structure-based discovery of small molecules that disaggregate Alzheimer's disease tissue derived tau fibrils in vitro.
Nat Commun, 13, 2022
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5LI8
 | | Crystal structure of Mycobacterium tuberculosis CYP126A1 in complex with ketoconazole | | Descriptor: | 1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine, PROTOPORPHYRIN IX CONTAINING FE, Putative cytochrome P450 126 | | Authors: | Levy, C, Munro, A.W, Leys, D. | | Deposit date: | 2016-07-14 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Structural Characterization and Ligand/Inhibitor Identification Provide Functional Insights into the Mycobacterium tuberculosis Cytochrome P450 CYP126A1.
J. Biol. Chem., 292, 2017
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3K23
 | | Glucocorticoid Receptor with Bound D-prolinamide 11 | | Descriptor: | 1-{[3-(4-{[(2R)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino}-6-methyl-1H-indazol-1-yl)phenyl]carbonyl}-D-prolinamide, Glucocorticoid receptor, Nuclear receptor coactivator 2 | | Authors: | Biggadike, K.B, McLay, I.M, Madauss, K.P, Williams, S.P, Bledsoe, R.K. | | Deposit date: | 2009-09-29 | | Release date: | 2009-10-27 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Design and x-ray crystal structures of high-potency nonsteroidal glucocorticoid agonists exploiting a novel binding site on the receptor.
Proc.Natl.Acad.Sci.USA, 106, 2009
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7E38
 | | Crystal structure of deoxypodophyllotoxin synthase from Sinopodophyllum hexandrum in complex with yatein and succinate | | Descriptor: | (3~{R},4~{R})-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one, (3~{S},4~{S})-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one, Deoxypodophyllotoxin synthase, ... | | Authors: | Wu, M.-H, Chang, W.-c, Chien, T.-C, Chan, N.-L. | | Deposit date: | 2021-02-08 | | Release date: | 2021-12-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Mechanistic analysis of carbon-carbon bond formation by deoxypodophyllotoxin synthase.
Proc.Natl.Acad.Sci.USA, 119, 2022
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3B9E
 | | Crystal structure of inactive mutant E315M chitinase A from Vibrio harveyi | | Descriptor: | Chitinase A | | Authors: | Songsiriritthigul, C, Pantoom, S, Aguda, A.H, Robinson, R.C, Suginta, W. | | Deposit date: | 2007-11-05 | | Release date: | 2008-04-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structures of Vibrio harveyi chitinase A complexed with chitooligosaccharides: implications for the catalytic mechanism
J.Struct.Biol., 162, 2008
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7US7
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(4-(dimethylamino)but-1-yn-1-yl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[4-(dimethylamino)but-1-yn-1-yl]-4-methylpyridin-2-amine, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2022-04-23 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors.
Bioorg.Med.Chem., 69, 2022
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7E37
 | | Crystal structure of deoxypodophyllotoxin synthase from Sinopodophyllum hexandrum in complex with 2-oxoglutarate | | Descriptor: | 2-OXOGLUTARIC ACID, Deoxypodophyllotoxin synthase, FE (III) ION | | Authors: | Wu, M.-H, Lin, H.-Y, Chang, W.-c, Chien, T.-C, Chan, N.-L. | | Deposit date: | 2021-02-08 | | Release date: | 2021-12-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Mechanistic analysis of carbon-carbon bond formation by deoxypodophyllotoxin synthase.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7K0R
 | | Nucleotide bound SARS-CoV-2 Nsp15 | | Descriptor: | PHOSPHATE ION, URIDINE-5'-MONOPHOSPHATE, Uridylate-specific endoribonuclease | | Authors: | Pillon, M.C, Stanley, R.E. | | Deposit date: | 2020-09-04 | | Release date: | 2020-12-09 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Cryo-EM structures of the SARS-CoV-2 endoribonuclease Nsp15 reveal insight into nuclease specificity and dynamics.
Nat Commun, 12, 2021
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7JWY
 | | Structure of SARS-CoV-2 spike at pH 4.5 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | | Authors: | Zhou, T, Tsybovsky, Y, Kwong, P.D. | | Deposit date: | 2020-08-26 | | Release date: | 2020-11-25 | | Last modified: | 2021-12-15 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | Cryo-EM Structures of SARS-CoV-2 Spike without and with ACE2 Reveal a pH-Dependent Switch to Mediate Endosomal Positioning of Receptor-Binding Domains.
Cell Host Microbe, 28, 2020
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7K0C
 | | Structure of Secretory IgM Core | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Immunoglobulin J chain, Immunoglobulin heavy constant mu, ... | | Authors: | Kumar, N, Arthur, C.P, Ciferri, C, Matsumoto, M.L. | | Deposit date: | 2020-09-04 | | Release date: | 2021-01-20 | | Last modified: | 2021-06-16 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structure of the human secretory immunoglobulin M core.
Structure, 29, 2021
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2ON5
 | | Structure of NaGST-2 | | Descriptor: | 1,2-ETHANEDIOL, GLUTATHIONE, Na Glutathione S-transferase 2 | | Authors: | Asojo, O.A, Ngamelue, M, Homma, H, Goud, G, Zhan, B, Hotez, P.J. | | Deposit date: | 2007-01-23 | | Release date: | 2007-08-07 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | X-ray structures of Na-GST-1 and Na-GST-2 two glutathione s-transferase from the human hookworm Necator americanus
Bmc Struct.Biol., 7, 2007
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2OQE
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7CBT
 | | The crystal structure of SARS-CoV-2 main protease in complex with GC376 | | Descriptor: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | | Authors: | Shi, Y, Peng, G. | | Deposit date: | 2020-06-13 | | Release date: | 2020-09-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.346 Å) | | Cite: | The preclinical inhibitor GS441524 in combination with GC376 efficaciously inhibited the proliferation of SARS-CoV-2 in the mouse respiratory tract.
Emerg Microbes Infect, 10, 2021
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7CR2
 | | human KCNQ2 in complex with retigabine | | Descriptor: | Potassium voltage-gated channel subfamily KQT member 2, ethyl N-[2-azanyl-4-[(4-fluorophenyl)methylamino]phenyl]carbamate | | Authors: | Li, X, Lv, D, Wang, J, Ye, S, Guo, J. | | Deposit date: | 2020-08-12 | | Release date: | 2020-09-16 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Molecular basis for ligand activation of the human KCNQ2 channel.
Cell Res., 31, 2021
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3KA9
 | | Frog M-ferritin, EEH mutant, with cobalt | | Descriptor: | CHLORIDE ION, COBALT (II) ION, Ferritin, ... | | Authors: | Tosha, T, Ng, H.L, Theil, E, Alber, T, Bhattasali, O. | | Deposit date: | 2009-10-19 | | Release date: | 2010-10-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Frog M-ferritin, EEH mutant, with cobalt
To be Published
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7LGQ
 | | Cyanophycin synthetase 1 from Synechocystis sp. UTEX2470 with ATP and 8x(Asp-Arg)-Asn | | Descriptor: | 8x(Asp-Arg)-Asn, ADENOSINE-5'-TRIPHOSPHATE, Cyanophycin synthase, ... | | Authors: | Sharon, I, Grogg, M, Hilvert, D, Schmeing, T.M. | | Deposit date: | 2021-01-20 | | Release date: | 2021-08-18 | | Last modified: | 2021-10-06 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Structures and function of the amino acid polymerase cyanophycin synthetase.
Nat.Chem.Biol., 17, 2021
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2OPH
 | | Human dipeptidyl peptidase IV in complex with an alpha amino acid inhibitor | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Scapin, G, Weber, A.E, Duffy, J.L. | | Deposit date: | 2007-01-29 | | Release date: | 2007-05-08 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 4-Aminophenylalanine and 4-aminocyclohexylalanine derivatives as potent, selective, and orally bioavailable inhibitors of dipeptidyl peptidase IV.
Bioorg.Med.Chem.Lett., 17, 2007
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