4LO6
| HA70-alpha2,6-SiaLC | Descriptor: | CHLORIDE ION, HA-70, N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose | Authors: | Lee, K, Gu, S, Jin, L, Le, T.T, Cheng, L.W, Strotmeier, J, Kruel, A.M, Yao, G, Perry, K, Rummel, A, Jin, R. | Deposit date: | 2013-07-12 | Release date: | 2013-10-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of a Bimodular Botulinum Neurotoxin Complex Provides Insights into Its Oral Toxicity. Plos Pathog., 9, 2013
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4LO8
| HA70(D3)-HA17 | Descriptor: | HA-17, HA-70 | Authors: | Lee, K, Gu, S, Jin, L, Le, T.T, Cheng, L.W, Strotmeier, J, Kruel, A.M, Yao, G, Perry, K, Rummel, A, Jin, R. | Deposit date: | 2013-07-12 | Release date: | 2013-10-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure of a Bimodular Botulinum Neurotoxin Complex Provides Insights into Its Oral Toxicity. Plos Pathog., 9, 2013
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4LO7
| HA70(D3)-HA17-HA33 | Descriptor: | HA-17, HA-33, HA-70 | Authors: | Lee, K, Gu, S, Jin, L, Le, T.T, Cheng, L.W, Strotmeier, J, Kruel, A.M, Yao, G, Perry, K, Rummel, A, Jin, R. | Deposit date: | 2013-07-12 | Release date: | 2013-10-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.73 Å) | Cite: | Structure of a Bimodular Botulinum Neurotoxin Complex Provides Insights into Its Oral Toxicity. Plos Pathog., 9, 2013
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3UTK
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8DIC
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8DIF
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8DIB
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8DIH
| Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors | Descriptor: | (1P,1'R)-1-(isoquinolin-4-yl)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione, 3C-like proteinase nsp5 | Authors: | Singh, I, Shoichet, B.K. | Deposit date: | 2022-06-29 | Release date: | 2023-06-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors. Protein Sci., 32, 2023
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8DIG
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8DII
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8DIE
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8DID
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4K0U
| Pilotin/secretin peptide Complex | Descriptor: | Lipoprotein OutS, Type II secretion system protein D | Authors: | Rehman, S, Pickersgill, R.W. | Deposit date: | 2013-04-04 | Release date: | 2013-05-15 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Anatomy of secretin binding to the Dickeya dadantii type II secretion system pilotin. Acta Crystallogr.,Sect.D, 69, 2013
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8JT6
| 5-HT1A-Gi in complex with compound (R)-IHCH-7179 | Descriptor: | 1-(4-fluorophenyl)-4-[(7R)-2,5,11-triazatetracyclo[7.6.1.0^2,7.0^12,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl]butan-1-one, CHOLESTEROL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Chen, Z, Xu, P, Huang, S, Xu, H.E, Wang, S. | Deposit date: | 2023-06-21 | Release date: | 2024-02-28 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Flexible scaffold-based cheminformatics approach for polypharmacological drug design. Cell, 187, 2024
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8SUN
| TMEM16F 1PBC | Descriptor: | 1-Hydroxy-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, Anoctamin-6, ... | Authors: | Wu, H, Feng, S, Cheng, Y. | Deposit date: | 2023-05-12 | Release date: | 2023-10-11 | Method: | ELECTRON MICROSCOPY (3.12 Å) | Cite: | Identification of a drug binding pocket in TMEM16F calcium-activated ion channel and lipid scramblase. Nat Commun, 14, 2023
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8TAI
| TMEM16F, with Calcium and PIP2, no inhibitor, Cl2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Anoctamin-6, CALCIUM ION | Authors: | Wu, H, Feng, S, Cheng, Y. | Deposit date: | 2023-06-27 | Release date: | 2023-09-06 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Identification of a drug binding pocket in TMEM16F calcium-activated ion channel and lipid scramblase. Nat Commun, 14, 2023
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8TAL
| TMEM16F, with Calcium and PIP2, no inhibitor, Cl1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Anoctamin-6, CALCIUM ION | Authors: | Wu, H, Feng, S, Cheng, Y. | Deposit date: | 2023-06-27 | Release date: | 2023-09-06 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Identification of a drug binding pocket in TMEM16F calcium-activated ion channel and lipid scramblase. Nat Commun, 14, 2023
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8SUR
| TMEM16F bound with Niclosamide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide, ... | Authors: | Feng, S, Cheng, Y. | Deposit date: | 2023-05-13 | Release date: | 2023-09-06 | Last modified: | 2023-11-01 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Identification of a drug binding pocket in TMEM16F calcium-activated ion channel and lipid scramblase. Nat Commun, 14, 2023
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8TAG
| TMEM16F, with Calcium and PIP2, no inhibitor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Anoctamin-6, CALCIUM ION | Authors: | Feng, S, Cheng, Y. | Deposit date: | 2023-06-27 | Release date: | 2023-09-06 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Identification of a drug binding pocket in TMEM16F calcium-activated ion channel and lipid scramblase. Nat Commun, 14, 2023
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8JT8
| Crystal structure of 5-HT2AR in complex with (R)-IHCH-7179 | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 1-(4-fluorophenyl)-4-[(7R)-2,5,11-triazatetracyclo[7.6.1.0^2,7.0^12,16]hexadeca-1(15),9,12(16),13-tetraen-5-yl]butan-1-one, 5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, ... | Authors: | Chen, Z, Fan, L, Wang, S. | Deposit date: | 2023-06-21 | Release date: | 2024-02-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Flexible scaffold-based cheminformatics approach for polypharmacological drug design. Cell, 187, 2024
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5GMQ
| Structure of MERS-CoV RBD in complex with a fully human antibody MCA1 | Descriptor: | 1,2-ETHANEDIOL, MCA1 heavy chain, MCA1 light chain, ... | Authors: | Chen, C, Wang, J.M, Zou, T.T, Gao, X.P, Cui, S, Jin, Q. | Deposit date: | 2016-07-15 | Release date: | 2017-05-31 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.703 Å) | Cite: | Human Neutralizing Monoclonal Antibody Inhibition of Middle East Respiratory Syndrome Coronavirus Replication in the Common Marmoset. J. Infect. Dis., 215, 2017
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7F1N
| Beta-Glucosidase | Descriptor: | Beta-galactosidase, MAGNESIUM ION | Authors: | Anke, C. | Deposit date: | 2021-06-09 | Release date: | 2021-11-03 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.14000368 Å) | Cite: | Structural and Catalytic Characterization of TsBGL, a beta-Glucosidase From Thermofilum sp. ex4484_79. Front Microbiol, 12, 2021
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7R97
| Crystal structure of postcleavge complex of Escherichia coli RNase III | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | Authors: | Dharavath, S, Shaw, G.X, Ji, X. | Deposit date: | 2021-06-28 | Release date: | 2022-07-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.804 Å) | Cite: | Structural basis for Dicer-like function of an engineered RNase III variant and insights into the reaction trajectory of two-Mg 2+ -ion catalysis. Rna Biol., 19, 2022
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4HCC
| The zinc ion bound form of crystal structure of E.coli ExoI-ssDNA complex | Descriptor: | DNA (5'-D(*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*A)-3'), Exodeoxyribonuclease I, ISOPROPYL ALCOHOL, ... | Authors: | Qiu, R, Wei, J, Lou, T, Liu, M, Ji, C, Gong, W. | Deposit date: | 2012-09-29 | Release date: | 2013-10-09 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.96 Å) | Cite: | The structures of Escherichia coli exonuclease I in complex with the single strand DNA To be published
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4HCB
| The metal-free form of crystal structure of E.coli ExoI-ssDNA complex | Descriptor: | DNA (5'-D(*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*AP*A)-3'), Exodeoxyribonuclease I, GLYCEROL, ... | Authors: | Qiu, R, Wei, J, Lou, T, Liu, M, Ji, C, Gong, W. | Deposit date: | 2012-09-29 | Release date: | 2013-10-09 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The structures of Escherichia coli exonuclease I in complex with the single strand DNA To be published
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