8DKO
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7M6M
| Full length alpha1 Glycine receptor in presence of 32uM Tetrahydrocannabinol | Descriptor: | (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Glycine receptor subunit alphaZ1 | Authors: | Kumar, A, Chakrapani, S. | Deposit date: | 2021-03-26 | Release date: | 2022-08-03 | Last modified: | 2022-09-07 | Method: | ELECTRON MICROSCOPY (3.09 Å) | Cite: | Structural basis for cannabinoid-induced potentiation of alpha1-glycine receptors in lipid nanodiscs. Nat Commun, 13, 2022
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7M6Q
| Full length alpha1 Glycine receptor in presence of 1mM Glycine and 32uM Tetrahydrocannabinol State 1 | Descriptor: | (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCINE, ... | Authors: | Kumar, A, Chakrapani, S. | Deposit date: | 2021-03-26 | Release date: | 2022-08-03 | Last modified: | 2022-09-07 | Method: | ELECTRON MICROSCOPY (2.91 Å) | Cite: | Structural basis for cannabinoid-induced potentiation of alpha1-glycine receptors in lipid nanodiscs. Nat Commun, 13, 2022
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7M6O
| Full length alpha1 Glycine receptor in presence of 0.1mM Glycine and 32uM Tetrahydrocannabinol | Descriptor: | (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCINE, ... | Authors: | Kumar, A, Chakrapani, S. | Deposit date: | 2021-03-26 | Release date: | 2022-08-03 | Last modified: | 2022-09-07 | Method: | ELECTRON MICROSCOPY (2.84 Å) | Cite: | Structural basis for cannabinoid-induced potentiation of alpha1-glycine receptors in lipid nanodiscs. Nat Commun, 13, 2022
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3LX3
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8DT8
| LM18/Nb136 bispecific tetra-nanobody immunoglobulin in complex with SARS-CoV-2-6P-Mut7 S protein (focused refinement) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, LM18 nanobody, Nb136 nanobody, ... | Authors: | Ozorowski, G, Turner, H.L, Ward, A.B. | Deposit date: | 2022-07-25 | Release date: | 2023-06-14 | Method: | ELECTRON MICROSCOPY (3.34 Å) | Cite: | Fully synthetic platform to rapidly generate tetravalent bispecific nanobody-based immunoglobulins. Proc.Natl.Acad.Sci.USA, 120, 2023
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8KI0
| Crystal structure of the hemophore HasA from Pseudomonas protegens Pf-5 capturing Fe-tetraphenylporphyrin | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, GLYCEROL, Heme acquisition protein HasAp, ... | Authors: | Shisaka, Y, Inaba, H, Sugimoto, H, Shoji, O. | Deposit date: | 2023-08-22 | Release date: | 2024-03-27 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Heme-substituted protein assembly bridged by synthetic porphyrin: achieving controlled configuration while maintaining rotational freedom. Rsc Adv, 14, 2024
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3LWJ
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7POF
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8JH1
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8PPG
| Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with beta-D-glucopyranosyl 1,3,4,6-tetrakisphosphate/ADP/Mn after reaction | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Inositol-trisphosphate 3-kinase A, MANGANESE (II) ION, ... | Authors: | Marquez-Monino, M.A, Gonzalez, B. | Deposit date: | 2023-07-07 | Release date: | 2024-02-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity. Nat Commun, 15, 2024
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8PPJ
| Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with beta-D-glucopyranosylmethanol 3,4,6,1'-tetrakisphosphate/ADP/Mn after reaction | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Inositol-trisphosphate 3-kinase A, MANGANESE (II) ION, ... | Authors: | Marquez-Monino, M.A, Gonzalez, B. | Deposit date: | 2023-07-07 | Release date: | 2024-02-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity. Nat Commun, 15, 2024
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8PP9
| Human inositol 1,4,5-trisphosphate 3-kinase A (IP3K) catalytic domain in complex with scyllo-inositol 1,2,3,5-tetrakisphosphate/ADP/Mn | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Inositol-trisphosphate 3-kinase A, MANGANESE (II) ION, ... | Authors: | Marquez-Monino, M.A, Gonzalez, B. | Deposit date: | 2023-07-07 | Release date: | 2024-02-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Substrate promiscuity of inositol 1,4,5-trisphosphate kinase driven by structurally-modified ligands and active site plasticity. Nat Commun, 15, 2024
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4U92
| Crystal structure of a DNA/Ba2+ G-quadruplex containing a water-mediated C-tetrad | Descriptor: | BARIUM ION, DNA (5'-D(*CP*CP*AP*KP*GP*CP*GP*TP*GP*G)-3'), MAGNESIUM ION | Authors: | Paukstelis, P.J, Zhang, D, Huang, T, Lukeman, P. | Deposit date: | 2014-08-05 | Release date: | 2014-11-26 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystal structure of a DNA/Ba2+ G-quadruplex containing a water-mediated C-tetrad. Nucleic Acids Res., 42, 2014
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5BS4
| HIV-1 wild Type protease with GRL-047-11A (a methylamine bis-Tetrahydrofuran P2-Ligand, 4-amino sulfonamide derivative) | Descriptor: | (3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2015-06-01 | Release date: | 2015-09-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.29 Å) | Cite: | Design of HIV-1 Protease Inhibitors with Amino-bis-tetrahydrofuran Derivatives as P2-Ligands to Enhance Backbone-Binding Interactions: Synthesis, Biological Evaluation, and Protein-Ligand X-ray Studies. J.Med.Chem., 58, 2015
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5BRY
| HIV-1 wild Type protease with GRL-011-11A (a methylamine bis-Tetrahydrofuran P2-Ligand, sulfonamide isostere derivate) | Descriptor: | (3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, Protease, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2015-06-01 | Release date: | 2015-09-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Design of HIV-1 Protease Inhibitors with Amino-bis-tetrahydrofuran Derivatives as P2-Ligands to Enhance Backbone-Binding Interactions: Synthesis, Biological Evaluation, and Protein-Ligand X-ray Studies. J.Med.Chem., 58, 2015
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7QHD
| Human Butyrylcholinesterase in complex with (S)-1-(4-((2-(1H-indol-3-yl)ethyl)carbamoyl)benzyl)-N-(3-((1,2,3,4-tetrahydroacridin-9-yl)amino)propyl)piperidine-3-carboxamide | Descriptor: | (3~{S})-1-[[4-[2-(1~{H}-indol-3-yl)ethylcarbamoyl]phenyl]methyl]-~{N}-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Brazzolotto, X, Jing, L, Zhan, P, Liu, X, Nachon, F. | Deposit date: | 2021-12-12 | Release date: | 2022-12-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Rapid discovery and crystallography study of highly potent and selective butylcholinesterase inhibitors based on oxime-containing libraries and conformational restriction strategies. Bioorg.Chem., 134, 2023
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7QHE
| Human Butyrylcholinesterase in complex with (S)-1-(4-((naphthalen-1-yl)carbamoyl)benzyl)-N-(3-((1,2,3,4-tetrahydroacridin-9-yl)amino)propyl)piperidine-3-carboxamide | Descriptor: | (3~{S})-1-[[4-(naphthalen-1-ylcarbamoyl)phenyl]methyl]-~{N}-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Brazzolotto, X, Jing, L, Zhan, P, Liu, X, Nachon, F. | Deposit date: | 2021-12-12 | Release date: | 2022-12-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Rapid discovery and crystallography study of highly potent and selective butylcholinesterase inhibitors based on oxime-containing libraries and conformational restriction strategies. Bioorg.Chem., 134, 2023
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3KXM
| Crystal structure of Z. mays CK2 kinase alpha subunit in complex with the inhibitor K74 | Descriptor: | Casein kinase II subunit alpha, N-methyl-2-[(4,5,6,7-tetrabromo-1-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide | Authors: | Papinutto, E, Franchin, C, Battistutta, R. | Deposit date: | 2009-12-03 | Release date: | 2010-11-17 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | ATP site-directed inhibitors of protein kinase CK2: an update. Curr Top Med Chem, 11, 2011
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5X1L
| Vanillate/3-O-methylgallate O-demethylase, LigM, tetrahydrofolate complex form | Descriptor: | (6S)-5,6,7,8-TETRAHYDROFOLATE, 1,2-ETHANEDIOL, Vanillate/3-O-methylgallate O-demethylase | Authors: | Harada, A, Senda, T. | Deposit date: | 2017-01-26 | Release date: | 2017-05-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The crystal structure of a new O-demethylase from Sphingobium sp. strain SYK-6 FEBS J., 284, 2017
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5TKT
| FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,12,16(19)-HEXAEN-5-YL)CARBAMATE | Descriptor: | 1,2-ETHANEDIOL, Factor XIa (Light Chain), METHYL ((12E,15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2, ... | Authors: | Sheriff, S. | Deposit date: | 2016-10-07 | Release date: | 2017-03-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker. J. Med. Chem., 60, 2017
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6EN8
| SaFadR in complex with dsDNA | Descriptor: | DNA (5'-D(*CP*TP*AP*CP*TP*TP*GP*AP*TP*TP*TP*TP*TP*GP*AP*GP*TP*CP*GP*AP*C)-3'), DNA (5'-D(*GP*TP*CP*GP*AP*CP*TP*CP*AP*AP*AP*AP*AP*TP*CP*AP*AP*GP*TP*AP*G)-3'), Transcriptional regulator TetR family, ... | Authors: | Valegard, K. | Deposit date: | 2017-10-04 | Release date: | 2018-10-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.29 Å) | Cite: | A TetR-family transcription factor regulates fatty acid metabolism in the archaeal model organism Sulfolobus acidocaldarius. Nat Commun, 10, 2019
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5TKS
| FACTOR XIA IN COMPLEX WITH THE INHIBITOR ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE | Descriptor: | ((15S)-18-CHLORO- 15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2- PROPENOYL)AMINO)-17,19-DIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE, 1,2-ETHANEDIOL, Coagulation factor XI, ... | Authors: | Sheriff, S. | Deposit date: | 2016-10-07 | Release date: | 2017-03-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker. J. Med. Chem., 60, 2017
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4XT6
| Crystal structure of Rv2671 from Mycobacterium tuberculosis in complex with the tetrahydropteridine ring of tetrahydrofolate (THF) | Descriptor: | (6S)-2-amino-6-methyl-5,6,7,8-tetrahydropteridin-4(3H)-one, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Rv2671 | Authors: | Sacchettini, J.C, Cheng, Y.S, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2015-01-23 | Release date: | 2016-02-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural Insights into Mycobacterium tuberculosis Rv2671 Protein as a Dihydrofolate Reductase Functional Analogue Contributing to para-Aminosalicylic Acid Resistance. Biochemistry, 55, 2016
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6EL2
| SaFadR_lauroyl_CoA complex | Descriptor: | DODECYL-COA, Transcriptional regulator TetR family | Authors: | Valegard, K. | Deposit date: | 2017-09-27 | Release date: | 2018-10-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A TetR-family transcription factor regulates fatty acid metabolism in the archaeal model organism Sulfolobus acidocaldarius. Nat Commun, 10, 2019
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