7JGW
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![BU of 7jgw by Molmil](/molmil-images/mine/7jgw) | Crystal structure of BCL-XL in complex with COMPOUND 1620116, CRYSTAL FORM 1 | Descriptor: | 6-[(8E)-8-{2-[4-(benzylcarbamoyl)-1,3-thiazol-2-yl]hydrazinylidene}-5,6,7,8-tetrahydronaphthalen-2-yl]-3-(2-phenylethoxy)pyridine-2-carboxylic acid, Bcl-2-like protein 1 | Authors: | Lee, M, Fairlie, W.D, Smith, B.J, Lee, E.F. | Deposit date: | 2020-07-19 | Release date: | 2021-02-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Optimization of Benzothiazole and Thiazole Hydrazones as Inhibitors of Schistosome BCL-2. Acs Infect Dis., 7, 2021
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5HI0
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![BU of 5hi0 by Molmil](/molmil-images/mine/5hi0) | The Substrate Binding Mode and Chemical Basis of a Reaction Specificity Switch in Oxalate Decarboxylase | Descriptor: | COBALT (II) ION, OXALATE ION, Oxalate decarboxylase OxdC, ... | Authors: | Zhu, W, Easthon, L.M, Reinhardt, L.A, Tu, C, Cohen, S.E, Silverman, D.N, Allen, K.N, Richards, N.G.J. | Deposit date: | 2016-01-11 | Release date: | 2016-04-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.602 Å) | Cite: | Substrate Binding Mode and Molecular Basis of a Specificity Switch in Oxalate Decarboxylase. Biochemistry, 55, 2016
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4H5P
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4H99
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![BU of 4h99 by Molmil](/molmil-images/mine/4h99) | |
4HBH
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![BU of 4hbh by Molmil](/molmil-images/mine/4hbh) | |
5H6M
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![BU of 5h6m by Molmil](/molmil-images/mine/5h6m) | DNA targeting ADP-ribosyltransferase Pierisin-1 | Descriptor: | 1,2-ETHANEDIOL, Pierisin-1 | Authors: | Oda, T, Hirabayashi, H, Shikauchi, G, Takamura, R, Hiraga, K, Minami, H, Hashimoto, H, Yamamoto, M, Wakabayashi, K, Sugimura, T, Shimizu, T, Sato, M. | Deposit date: | 2016-11-14 | Release date: | 2017-08-09 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural basis of autoinhibition and activation of the DNA-targeting ADP-ribosyltransferase pierisin-1 J. Biol. Chem., 292, 2017
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5HCM
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4H2H
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![BU of 4h2h by Molmil](/molmil-images/mine/4h2h) | Crystal structure of an enolase (mandalate racemase subgroup, target EFI-502101) from Pelagibaca bermudensis htcc2601, with bound mg and l-4-hydroxyproline betaine (betonicine) | Descriptor: | (2S,4R)-4-hydroxy-1,1-dimethylpyrrolidinium-2-carboxylate, (4S)-2-METHYL-2,4-PENTANEDIOL, IODIDE ION, ... | Authors: | Vetting, M.W, Morisco, L.L, Wasserman, S.R, Sojitra, S, Imker, H.J, Gerlt, J.A, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2012-09-12 | Release date: | 2012-10-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of new enzymes and metabolic pathways by using structure and genome context. Nature, 502, 2013
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4I8P
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![BU of 4i8p by Molmil](/molmil-images/mine/4i8p) | Crystal structure of aminoaldehyde dehydrogenase 1a from Zea mays (ZmAMADH1a) | Descriptor: | 1,2-ETHANEDIOL, Aminoaldehyde dehydrogenase 1, DI(HYDROXYETHYL)ETHER, ... | Authors: | Morera, S, Vigouroux, A, Kopecny, D. | Deposit date: | 2012-12-04 | Release date: | 2013-02-20 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Plant ALDH10 family: identifying critical residues for substrate specificity and trapping a thiohemiacetal intermediate. J.Biol.Chem., 288, 2013
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4I9E
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4IAR
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![BU of 4iar by Molmil](/molmil-images/mine/4iar) | Crystal structure of the chimeric protein of 5-HT1B-BRIL in complex with ergotamine (PSI Community Target) | Descriptor: | (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Chimera protein of human 5-hydroxytryptamine receptor 1B and E. Coli soluble cytochrome b562, Ergotamine | Authors: | Wang, C, Jiang, Y, Ma, J, Wu, H, Wacker, D, Katritch, V, Han, G.W, Liu, W, Huang, X, Vardy, E, McCorvy, J.D, Gao, X, Zhou, E.X, Melcher, K, Zhang, C, Bai, F, Yang, H, Yang, L, Jiang, H, Roth, B.L, Cherezov, V, Stevens, R.C, Xu, H.E, GPCR Network (GPCR) | Deposit date: | 2012-12-07 | Release date: | 2013-03-13 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural basis for molecular recognition at serotonin receptors. Science, 340, 2013
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5HF8
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![BU of 5hf8 by Molmil](/molmil-images/mine/5hf8) | Crystal structure of human acetylcholinesterase in complex with paraoxon (alternative acyl loop conformation) | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Franklin, M.F, Rudolph, M.J, Ginter, C, Cassidy, M.S, Cheung, J. | Deposit date: | 2016-01-06 | Release date: | 2016-06-22 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structures of paraoxon-inhibited human acetylcholinesterase reveal perturbations of the acyl loop and the dimer interface. Proteins, 84, 2016
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5HCC
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![BU of 5hcc by Molmil](/molmil-images/mine/5hcc) | Ternary complex of human Complement C5 with Ornithodoros moubata OmCI and Dermacentor andersoni RaCI3. | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Jore, M.M, Johnson, S, Lea, S.M. | Deposit date: | 2016-01-04 | Release date: | 2016-03-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Structural basis for therapeutic inhibition of complement C5. Nat.Struct.Mol.Biol., 23, 2016
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4HW2
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![BU of 4hw2 by Molmil](/molmil-images/mine/4hw2) | Discovery of potent Mcl-1 inhibitors using fragment-based methods and structure-based design | Descriptor: | 1,2-ETHANEDIOL, 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1, ... | Authors: | Zhao, B. | Deposit date: | 2012-11-07 | Release date: | 2013-01-09 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of potent myeloid cell leukemia 1 (Mcl-1) inhibitors using fragment-based methods and structure-based design. J.Med.Chem., 56, 2013
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7DFW
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![BU of 7dfw by Molmil](/molmil-images/mine/7dfw) | Cryo_EM structure of delta N-NPC1L1-CLR | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Hu, M, Sun, S. | Deposit date: | 2020-11-10 | Release date: | 2021-08-11 | Method: | ELECTRON MICROSCOPY (2.69 Å) | Cite: | Structural insights into the mechanism of human NPC1L1-mediated cholesterol uptake. Sci Adv, 7, 2021
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7DFZ
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![BU of 7dfz by Molmil](/molmil-images/mine/7dfz) | Cryo_EM structure of delta N-NPC1L1-EZE | Descriptor: | (3~{R},4~{S})-1-(4-fluorophenyl)-3-[(3~{S})-3-(4-fluorophenyl)-3-oxidanyl-propyl]-4-(4-hydroxyphenyl)azetidin-2-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Hu, M, Sun, S. | Deposit date: | 2020-11-10 | Release date: | 2021-08-11 | Method: | ELECTRON MICROSCOPY (3.58 Å) | Cite: | Structural insights into the mechanism of human NPC1L1-mediated cholesterol uptake. Sci Adv, 7, 2021
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5FBG
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![BU of 5fbg by Molmil](/molmil-images/mine/5fbg) | S1 nuclease from Aspergillus oryzae, mutant D65N, in complex with phosphate, 2'-deoxycytidine and 2'-deoxyguanosine. | Descriptor: | 2'-DEOXY-GUANOSINE, 2'-DEOXYCYTIDINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Koval, T, Oestergaard, L.H, Dohnalek, J. | Deposit date: | 2015-12-14 | Release date: | 2016-12-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Structural and Catalytic Properties of S1 Nuclease from Aspergillus oryzae Responsible for Substrate Recognition, Cleavage, Non-Specificity, and Inhibition. PLoS ONE, 11, 2016
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7D9P
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![BU of 7d9p by Molmil](/molmil-images/mine/7d9p) | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 12 | Descriptor: | (2S)-2-[[4-fluoranyl-1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | Authors: | Liu, Q.F, Yin, W.C. | Deposit date: | 2020-10-14 | Release date: | 2021-08-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate. J.Med.Chem., 64, 2021
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7DRV
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![BU of 7drv by Molmil](/molmil-images/mine/7drv) | Structural basis of SARS-CoV-2-closely-related bat coronavirus RaTG13 to hACE2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, ... | Authors: | Liu, K.F, Pan, X.Q, Li, L.J, Feng, Y, Meng, Y.M, Zhang, Y.F, Wu, L.L, Chen, Q, Zheng, A.Q, Song, C.L, Jia, Y.F, Niu, S, Qiao, C.P, Zhao, X, Ma, D.L, Ma, X.P, Tan, S.G, Qi, J.X, Gao, G.F, Wang, Q.H. | Deposit date: | 2020-12-29 | Release date: | 2021-08-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.09 Å) | Cite: | Binding and molecular basis of the bat coronavirus RaTG13 virus to ACE2 in humans and other species. Cell, 184, 2021
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7D9O
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![BU of 7d9o by Molmil](/molmil-images/mine/7d9o) | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 2 | Descriptor: | (2R)-2-[[4-fluoranyl-1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | Authors: | Liu, Q.F, Yin, W.C. | Deposit date: | 2020-10-14 | Release date: | 2021-08-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate. J.Med.Chem., 64, 2021
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7D9Q
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![BU of 7d9q by Molmil](/molmil-images/mine/7d9q) | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with Compound 7 | Descriptor: | (2S)-2-[[4-fluoranyl-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | Authors: | Liu, Q.F, Yin, W.C. | Deposit date: | 2020-10-14 | Release date: | 2021-08-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate. J.Med.Chem., 64, 2021
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7D8B
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![BU of 7d8b by Molmil](/molmil-images/mine/7d8b) | Engineering Disulphide-Free Autonomous Antibody VH Domains to modulate intracellular pathways | Descriptor: | Eukaryotic translation initiation factor 4E, VH-S4 | Authors: | Frosi, Y, Lin, Y.C, Jiang, S, Brown, C.J. | Deposit date: | 2020-10-07 | Release date: | 2021-08-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Engineering an autonomous VH domain to modulate intracellular pathways and to interrogate the eIF4F complex. Nat Commun, 13, 2022
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4HW4
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![BU of 4hw4 by Molmil](/molmil-images/mine/4hw4) | |
7CXR
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![BU of 7cxr by Molmil](/molmil-images/mine/7cxr) | Cryo-EM structure of human TMEM120A/TACAN | Descriptor: | MCherry fluorescent protein,Ion channel TACAN | Authors: | Yan, Z, Wu, J, Ke, M. | Deposit date: | 2020-09-02 | Release date: | 2021-09-01 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Cryo-EM structures of human TMEM120A and TMEM120B. Cell Discov, 7, 2021
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7CXD
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![BU of 7cxd by Molmil](/molmil-images/mine/7cxd) | Xray structure of rat Galectin-3 CRD in complex with TD-139 belonging to P121 space group | Descriptor: | 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside, BROMIDE ION, Galectin-3 | Authors: | Kumar, A. | Deposit date: | 2020-09-01 | Release date: | 2021-09-01 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Molecular mechanism of interspecies differences in the binding affinity of TD139 to Galectin-3. Glycobiology, 31, 2021
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