5MB5
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3MOR
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![BU of 3mor by Molmil](/molmil-images/mine/3mor) | Crystal structure of Cathepsin B from Trypanosoma Brucei | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Cathepsin B-like cysteine protease, ... | Authors: | Cupelli, K, Stehle, T. | Deposit date: | 2010-04-23 | Release date: | 2011-11-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | In vivo protein crystallization opens new routes in structural biology. Nat.Methods, 9, 2012
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5MB6
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5MB3
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8I4F
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![BU of 8i4f by Molmil](/molmil-images/mine/8i4f) | Omicron spike variant XBB with n3130v-Fc | Descriptor: | Spike glycoprotein, n3130v-Fc | Authors: | Hao, A.H, Zhang, X, Chen, Z.G, Sun, L. | Deposit date: | 2023-01-19 | Release date: | 2023-12-27 | Method: | ELECTRON MICROSCOPY (3.44 Å) | Cite: | Defining a highly conserved cryptic epitope for antibody recognition of SARS-CoV-2 variants. Signal Transduct Target Ther, 8, 2023
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8I4G
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![BU of 8i4g by Molmil](/molmil-images/mine/8i4g) | Omicron spike variant BQ.1.1 with n3130v-Fc | Descriptor: | Spike glycoprotein, n3130v-Fc | Authors: | Hao, A.H, Zhang, X, Chen, Z.G, Sun, L. | Deposit date: | 2023-01-19 | Release date: | 2023-12-27 | Method: | ELECTRON MICROSCOPY (3.68 Å) | Cite: | Defining a highly conserved cryptic epitope for antibody recognition of SARS-CoV-2 variants. Signal Transduct Target Ther, 8, 2023
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8I4E
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![BU of 8i4e by Molmil](/molmil-images/mine/8i4e) | Omicron spike variant XBB with Bn03 | Descriptor: | Bn03, Spike glycoprotein | Authors: | Hao, A.H, Zhang, X, Chen, Z.G, Sun, L. | Deposit date: | 2023-01-19 | Release date: | 2023-12-27 | Method: | ELECTRON MICROSCOPY (3.98 Å) | Cite: | Defining a highly conserved cryptic epitope for antibody recognition of SARS-CoV-2 variants. Signal Transduct Target Ther, 8, 2023
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8I4H
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![BU of 8i4h by Molmil](/molmil-images/mine/8i4h) | Omicron spike variant BA.1 with Bn03 | Descriptor: | Bn03, Spike glycoprotein | Authors: | Hao, A.H, Zhang, X, Chen, Z.G, Sun, L. | Deposit date: | 2023-01-19 | Release date: | 2024-01-31 | Method: | ELECTRON MICROSCOPY (3.81 Å) | Cite: | Defining a highly conserved cryptic epitope for antibody recognition of SARS-CoV-2 variants. Signal Transduct Target Ther, 8, 2023
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5MB0
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![BU of 5mb0 by Molmil](/molmil-images/mine/5mb0) | Cocktail experiment A: fragments 63, 267, and 291 in complex with Endothiapepsin | Descriptor: | 2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Radeva, N, Heine, A, Klebe, G. | Deposit date: | 2016-11-07 | Release date: | 2017-12-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.149 Å) | Cite: | Comparison of cocktail versus single soaking experimets To Be Published
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8J1X
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8J1W
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4IVT
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![BU of 4ivt by Molmil](/molmil-images/mine/4ivt) | Crystal structure of BACE1 with its inhibitor | Descriptor: | Beta-secretase 1, N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(1H-indol-1-yl)acetamide, SULFATE ION | Authors: | Chen, T.T, Li, L, Chen, W.Y, Xu, Y.C. | Deposit date: | 2013-01-23 | Release date: | 2013-11-13 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Virtual screening and structure-based discovery of indole acylguanidines as potent beta-secretase (BACE1) inhibitors Molecules, 18, 2013
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4IVS
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![BU of 4ivs by Molmil](/molmil-images/mine/4ivs) | Crystal structure of BACE1 with its inhibitor | Descriptor: | Beta-secretase 1, N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(6-cyano-1H-indol-1-yl)acetamide | Authors: | Chen, T.T, Li, L, Chen, W.Y, Xu, Y.C. | Deposit date: | 2013-01-23 | Release date: | 2013-11-13 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.636 Å) | Cite: | Virtual screening and structure-based discovery of indole acylguanidines as potent beta-secretase (BACE1) inhibitors Molecules, 18, 2013
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4J3J
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![BU of 4j3j by Molmil](/molmil-images/mine/4j3j) | Crystal Structure of DPP-IV with Compound C3 | Descriptor: | Dipeptidyl peptidase 4, N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxamide | Authors: | Xiong, B, Zhu, L.R, Chen, D.Q, Zhao, Y.L, Jiang, F, Shen, J.K. | Deposit date: | 2013-02-05 | Release date: | 2014-02-05 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Design and synthesis of 4-(2,4,5-trifluorophenyl)butane-1,3-diamines as dipeptidyl peptidase IV inhibitors Chemmedchem, 8, 2013
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3TBL
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![BU of 3tbl by Molmil](/molmil-images/mine/3tbl) | Structure of Mono-ubiquitinated PCNA: Implications for DNA Polymerase Switching and Okazaki Fragment Maturation | Descriptor: | Proliferating cell nuclear antigen, Ubiquitin | Authors: | Zhang, Z, Lee, M, Lee, E, Zhang, S. | Deposit date: | 2011-08-07 | Release date: | 2012-05-23 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.903 Å) | Cite: | Structure of monoubiquitinated PCNA: Implications for DNA polymerase switching and Okazaki fragment maturation. Cell Cycle, 11, 2012
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7E14
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![BU of 7e14 by Molmil](/molmil-images/mine/7e14) | Compound2_GLP-1R_OWL833_Gs complex structure | Descriptor: | 3-[(1S,2S)-1-(5-[(4S)-2,2-dimethyloxan-4-yl]-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl)-2-methylcyclopropyl]-1,2,4-oxadiazol-5(4H)-one, CHOLESTEROL, G protein, ... | Authors: | Cong, Z.T, Chen, L.N, Ma, H.L, Yang, D.H, Xu, H.E, Zhang, Y, Wang, M.W. | Deposit date: | 2021-01-30 | Release date: | 2021-07-07 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Molecular insights into ago-allosteric modulation of the human glucagon-like peptide-1 receptor. Nat Commun, 12, 2021
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7WLI
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![BU of 7wli by Molmil](/molmil-images/mine/7wli) | CryoEM structure of human low-voltage activated T-type calcium channel CaV3.3 (apo) | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | He, L, Yu, Z, Dong, Y, Chen, Q, Zhao, Y. | Deposit date: | 2022-01-13 | Release date: | 2022-05-04 | Last modified: | 2022-05-25 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structure, gating, and pharmacology of human Ca V 3.3 channel. Nat Commun, 13, 2022
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7WLJ
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![BU of 7wlj by Molmil](/molmil-images/mine/7wlj) | CryoEM structure of human low-voltage activated T-type calcium channel Cav3.3 in complex with mibefradil (MIB) | Descriptor: | (1S,2S)-2-(2-{[3-(1H-benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl methoxyacetate, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | He, L, Yu, Z, Dong, Y, Chen, Q, Zhao, Y. | Deposit date: | 2022-01-13 | Release date: | 2022-05-04 | Last modified: | 2022-05-25 | Method: | ELECTRON MICROSCOPY (3.9 Å) | Cite: | Structure, gating, and pharmacology of human Ca V 3.3 channel. Nat Commun, 13, 2022
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8HE7
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![BU of 8he7 by Molmil](/molmil-images/mine/8he7) | ADP-ribosyltransferase 1 (PARP1) catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | Descriptor: | 1-[[4-fluoranyl-3-(3-oxidanylidene-4-pentan-3-yl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione, Poly [ADP-ribose] polymerase 1, processed C-terminus, ... | Authors: | Wang, X.Y, Zhou, J, Xu, B.L. | Deposit date: | 2022-11-07 | Release date: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of Quinazoline-2,4(1 H ,3 H )-dione Derivatives Containing a Piperizinone Moiety as Potent PARP-1/2 Inhibitors─Design, Synthesis, In Vivo Antitumor Activity, and X-ray Crystal Structure Analysis. J.Med.Chem., 66, 2023
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8HE8
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![BU of 8he8 by Molmil](/molmil-images/mine/8he8) | Human ADP-ribosyltransferase 2 (PARP2) catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | Descriptor: | 1-[[4-fluoranyl-3-(3-oxidanylidene-4-pentan-3-yl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione, GLYCEROL, Poly [ADP-ribose] polymerase 2 | Authors: | Wang, X.Y, Xu, B.L, Zhou, J. | Deposit date: | 2022-11-07 | Release date: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Discovery of Quinazoline-2,4(1 H ,3 H )-dione Derivatives Containing a Piperizinone Moiety as Potent PARP-1/2 Inhibitors─Design, Synthesis, In Vivo Antitumor Activity, and X-ray Crystal Structure Analysis. J.Med.Chem., 66, 2023
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3SIX
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![BU of 3six by Molmil](/molmil-images/mine/3six) | Crystal structure of NodZ alpha-1,6-fucosyltransferase soaked with GDP-fucose | Descriptor: | CHLORIDE ION, GUANOSINE-5'-DIPHOSPHATE, Nodulation fucosyltransferase NodZ, ... | Authors: | Brzezinski, K, Dauter, Z, Jaskolski, M. | Deposit date: | 2011-06-20 | Release date: | 2012-02-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structures of NodZ alpha-1,6-fucosyltransferase in complex with GDP and GDP-fucose Acta Crystallogr.,Sect.D, 68, 2012
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7WLK
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![BU of 7wlk by Molmil](/molmil-images/mine/7wlk) | CryoEM structure of human low-voltage activated T-type calcium channel Cav3.3 in complex with Otilonium Bromide(OB) | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-[diethyl(methyl)-$l^{4}-azanyl]ethyl 4-[(2-octoxyphenyl)carbonylamino]benzoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | He, L, Yu, Z, Dong, Y, Chen, Q, Zhao, Y. | Deposit date: | 2022-01-13 | Release date: | 2022-05-04 | Last modified: | 2022-05-25 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Structure, gating, and pharmacology of human Ca V 3.3 channel. Nat Commun, 13, 2022
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7WLL
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![BU of 7wll by Molmil](/molmil-images/mine/7wll) | CryoEM structure of human low-voltage activated T-type calcium channel Cav3.3 in complex with pimozide(PMZ) | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1~{H}-benzimidazol-2-one, ... | Authors: | He, L, Yu, Z, Dong, Y, Chen, Q, Zhao, Y. | Deposit date: | 2022-01-13 | Release date: | 2022-05-04 | Last modified: | 2022-05-25 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Structure, gating, and pharmacology of human Ca V 3.3 channel. Nat Commun, 13, 2022
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5YOV
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![BU of 5yov by Molmil](/molmil-images/mine/5yov) | Crystal structure of BRD4-BD1 bound with hjp126 | Descriptor: | (3~{R})-4-cyclopentyl-~{N}-(2,4-dimethylphenyl)-1,3-dimethyl-2-oxidanylidene-3~{H}-quinoxaline-6-carboxamide, Bromodomain-containing protein 4 | Authors: | Xiong, B, Hu, J, Li, Y, Cao, D. | Deposit date: | 2017-10-31 | Release date: | 2018-11-07 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.451 Å) | Cite: | Structure-based optimization of a series of selective BET inhibitors containing aniline or indoline groups. Eur.J.Med.Chem., 150, 2018
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7ECY
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![BU of 7ecy by Molmil](/molmil-images/mine/7ecy) | EV-D68 in complex with 2H12 Fab (State 3) | Descriptor: | Capsid protein VP1, Capsid protein VP2, Capsid protein VP3, ... | Authors: | Xu, C, Cong, Y. | Deposit date: | 2021-03-13 | Release date: | 2021-03-31 | Last modified: | 2021-06-02 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Functional and structural characterization of a two-MAb cocktail for delayed treatment of enterovirus D68 infections. Nat Commun, 12, 2021
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