5WS3
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![BU of 5ws3 by Molmil](/molmil-images/mine/5ws3) | Crystal structures of human orexin 2 receptor bound to the selective antagonist EMPA determined by serial femtosecond crystallography at SACLA | Descriptor: | N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide, OLEIC ACID, Orexin receptor type 2,GlgA glycogen synthase,Orexin receptor type 2, ... | Authors: | Suno, R, Kimura, K, Nakane, T, Yamashita, K, Wang, J, Fujiwara, T, Yamanaka, Y, Im, D, Tsujimoto, H, Sasanuma, M, Horita, S, Hirokawa, T, Nango, E, Tono, K, Kameshima, T, Hatsui, T, Joti, Y, Yabashi, M, Shimamoto, K, Yamamoto, M, Rosenbaum, D.M, Iwata, S, Shimamura, T, Kobayashi, T. | Deposit date: | 2016-12-05 | Release date: | 2017-12-13 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal Structures of Human Orexin 2 Receptor Bound to the Subtype-Selective Antagonist EMPA. Structure, 26, 2018
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5WQC
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![BU of 5wqc by Molmil](/molmil-images/mine/5wqc) | Crystal structure of human orexin 2 receptor bound to the selective antagonist EMPA determined by the synchrotron light source at SPring-8. | Descriptor: | N-ethyl-2-[(6-methoxypyridin-3-yl)-(2-methylphenyl)sulfonyl-amino]-N-(pyridin-3-ylmethyl)ethanamide, OLEIC ACID, Orexin receptor type 2,GlgA glycogen synthase,Orexin receptor type 2, ... | Authors: | Suno, R, Hirata, K, Yamashita, K, Tsujimoto, H, Sasanuma, M, Horita, S, Yamamoto, M, Rosenbaum, D.M, Iwata, S, Shimamura, T, Kobayashi, T. | Deposit date: | 2016-11-25 | Release date: | 2017-11-29 | Last modified: | 2018-01-17 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Crystal Structures of Human Orexin 2 Receptor Bound to the Subtype-Selective Antagonist EMPA Structure, 26, 2018
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5WZX
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![BU of 5wzx by Molmil](/molmil-images/mine/5wzx) | Structural basis for a pentacyclic oleanane-type triterpenoid as a ligand of FXR | Descriptor: | (4aR,6aR,6aS,6bS,8aS,9R,12aR,14bR)-2,2,6a,6b,9,12a-hexamethyl-10-oxidanylidene-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, (R,R)-2,3-BUTANEDIOL, Bile acid receptor, ... | Authors: | Lu, Y, Li, Y. | Deposit date: | 2017-01-19 | Release date: | 2018-01-03 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Identification of an Oleanane-Type Triterpene Hedragonic Acid as a Novel Farnesoid X Receptor Ligand with Liver Protective Effects and Anti-inflammatory Activity Mol. Pharmacol., 93, 2018
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7UJJ
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![BU of 7ujj by Molmil](/molmil-images/mine/7ujj) | Stx2a and DARPin complex | Descriptor: | 1,2-ETHANEDIOL, 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE, DARPin, ... | Authors: | Jiang, M, Zhang, J. | Deposit date: | 2022-03-30 | Release date: | 2023-04-12 | Method: | ELECTRON MICROSCOPY (6.5 Å) | Cite: | A Multi-Specific DARPin Potently Neutralizes Shiga Toxin 2 via Simultaneous Modulation of Both Toxin Subunits. Bioengineering (Basel), 9, 2022
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5X2L
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![BU of 5x2l by Molmil](/molmil-images/mine/5x2l) | Crystal Structure of Human Serine Racemase | Descriptor: | MAGNESIUM ION, PYRIDOXAL-5'-PHOSPHATE, Serine racemase | Authors: | Obita, T, Matsumoto, K, Mori, H, Toyooka, N, Mizuguchi, M. | Deposit date: | 2017-02-01 | Release date: | 2018-01-31 | Last modified: | 2021-02-24 | Method: | X-RAY DIFFRACTION (1.806 Å) | Cite: | Design, synthesis, and evaluation of novel inhibitors for wild-type human serine racemase. Bioorg. Med. Chem. Lett., 2017
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7UM9
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![BU of 7um9 by Molmil](/molmil-images/mine/7um9) | Human ALDH1A1 with bound compound CM38 | Descriptor: | (4-methylfuro[3,2-c]quinolin-2-yl)(piperidin-1-yl)methanone, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Hurley, T.D. | Deposit date: | 2022-04-06 | Release date: | 2023-04-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A Novel ALDH1A1 Inhibitor Blocks Platinum-Induced Senescence and Stemness in Ovarian Cancer. Cancers (Basel), 14, 2022
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4ID1
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![BU of 4id1 by Molmil](/molmil-images/mine/4id1) | |
5HL7
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![BU of 5hl7 by Molmil](/molmil-images/mine/5hl7) | The crystal structure of the large ribosomal subunit of Staphylococcus aureus in complex with lefamulin | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 23S ribosomal RNA, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Eyal, Z, Matzov, D, Krupkin, M, Rozenberg, H, Zimmerman, E, Bashan, A, Yonath, A. | Deposit date: | 2016-01-14 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.55 Å) | Cite: | A novel pleuromutilin antibacterial compound, its binding mode and selectivity mechanism. Sci Rep, 6, 2016
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5ZGQ
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![BU of 5zgq by Molmil](/molmil-images/mine/5zgq) | Crystal structure of NDM-1 at pH7.5 (Tris-HCl, (NH4)2SO4) in complex with hydrolyzed ampicillin | Descriptor: | (2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, HYDROXIDE ION, Metallo-beta-lactamase type 2, ... | Authors: | Zhang, H, Hao, Q. | Deposit date: | 2018-03-10 | Release date: | 2018-08-22 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Active-Site Conformational Fluctuations Promote the Enzymatic Activity of NDM-1. Antimicrob. Agents Chemother., 62, 2018
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5ZGZ
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![BU of 5zgz by Molmil](/molmil-images/mine/5zgz) | |
7CIN
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![BU of 7cin by Molmil](/molmil-images/mine/7cin) | |
5HGQ
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![BU of 5hgq by Molmil](/molmil-images/mine/5hgq) | Loa loa Lysyl-tRNA synthetase in complex with Cladosporin. | Descriptor: | GLYCEROL, LYSINE, Lysine--tRNA ligase, ... | Authors: | Sharma, A, Sharma, M, Yogavel, M, Sharma, A. | Deposit date: | 2016-01-08 | Release date: | 2016-10-26 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.283 Å) | Cite: | Protein Translation Enzyme lysyl-tRNA Synthetase Presents a New Target for Drug Development against Causative Agents of Loiasis and Schistosomiasis PLoS Negl Trop Dis, 10, 2016
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7UYA
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![BU of 7uya by Molmil](/molmil-images/mine/7uya) | Inhibitor bound VIM1 | Descriptor: | (2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | Authors: | Fischmann, T.O, Scapin, G. | Deposit date: | 2022-05-06 | Release date: | 2023-05-24 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.01 Å) | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration. J.Med.Chem., 67, 2024
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7UYD
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![BU of 7uyd by Molmil](/molmil-images/mine/7uyd) | Inhibitor bound VIM1 | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, ... | Authors: | Fischmann, T.O, Scapin, G. | Deposit date: | 2022-05-06 | Release date: | 2023-05-24 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration. J.Med.Chem., 67, 2024
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5H9S
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![BU of 5h9s by Molmil](/molmil-images/mine/5h9s) | Crystal Structure of Human Galectin-7 in Complex with TAZTDG | Descriptor: | (2~{S},3~{R},4~{S},5~{R},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol, Galectin-7 | Authors: | Hsieh, T.J, Lin, H.Y, Lin, C.H. | Deposit date: | 2015-12-29 | Release date: | 2016-06-29 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.821 Å) | Cite: | Dual thio-digalactoside-binding modes of human galectins as the structural basis for the design of potent and selective inhibitors Sci Rep, 6, 2016
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6XKR
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![BU of 6xkr by Molmil](/molmil-images/mine/6xkr) | Structure of Sasanlimab Fab in complex with PD-1 | Descriptor: | GLYCEROL, Programmed cell death protein 1, Sasanlimab Fab Heavy chain, ... | Authors: | Kimberlin, C.R, Chin, S.M. | Deposit date: | 2020-06-27 | Release date: | 2020-09-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Pharmacologic Properties and Preclinical Activity of Sasanlimab, A High-affinity Engineered Anti-Human PD-1 Antibody. Mol.Cancer Ther., 19, 2020
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5VQW
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![BU of 5vqw by Molmil](/molmil-images/mine/5vqw) | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) Variant in Complex with N-(6-cyano-3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-4-methylnaphthalen-1-yl)acrylamide (JLJ685), a Non-nucleoside Inhibitor | Descriptor: | N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)prop-2-enamide, Reverse transcriptase/ribonuclease H, SULFATE ION, ... | Authors: | Chan, A.H, Kudalkar, S.N, Anderson, K.S. | Deposit date: | 2017-05-09 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5ZCX
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![BU of 5zcx by Molmil](/molmil-images/mine/5zcx) | Structure of T20/N39 | Descriptor: | Envelope glycoprotein, Envelope glycoprotein gp160 | Authors: | Zhang, X.J, Ding, X.H. | Deposit date: | 2018-02-21 | Release date: | 2018-10-10 | Last modified: | 2018-12-19 | Method: | X-RAY DIFFRACTION (2.299 Å) | Cite: | Structural and functional characterization of HIV-1 cell fusion inhibitor T20. AIDS, 33, 2019
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5VGI
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![BU of 5vgi by Molmil](/molmil-images/mine/5vgi) | Crystal Structure of KDM4 with the Small Molecule Inhibitor QC6352 | Descriptor: | 3-[({(1R)-6-[methyl(phenyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl}methyl)amino]pyridine-4-carboxylic acid, Lysine-specific demethylase 4A, NICKEL (II) ION, ... | Authors: | Hosfield, D.J. | Deposit date: | 2017-04-11 | Release date: | 2017-09-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Design of KDM4 Inhibitors with Antiproliferative Effects in Cancer Models. ACS Med Chem Lett, 8, 2017
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4IF8
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![BU of 4if8 by Molmil](/molmil-images/mine/4if8) | Structure Of Vaspin | Descriptor: | SULFATE ION, Serpin A12 | Authors: | Kuettner, E.B, Strater, N, Heiker, J.T, Kloting, N, Kovacs, P, Schultz, S, Kern, M, Stumvoll, M, Bluher, M, Beck-Sickinger, A.G. | Deposit date: | 2012-12-14 | Release date: | 2013-02-13 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Vaspin inhibits kallikrein 7 by serpin mechanism Cell.Mol.Life Sci., 70, 2013
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6XE4
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![BU of 6xe4 by Molmil](/molmil-images/mine/6xe4) | BTK Fluorocyclopropyl amide inhibitor, Compound 25 | Descriptor: | (1S,2S)-N-[2'-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-3'-(hydroxymethyl)-1-methyl-6-oxo[1,6-dihydro[3,4'-bipyridine]]-5-yl]-2-fluorocyclopropane-1-carboxamide, SULFATE ION, Tyrosine-protein kinase BTK | Authors: | Kiefer, J.R, Crawford, J.J, Lee, W, Eigenbrot, C, Yu, C. | Deposit date: | 2020-06-11 | Release date: | 2020-07-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Stereochemical Differences in Fluorocyclopropyl Amides Enable Tuning of Btk Inhibition and Off-Target Activity. Acs Med.Chem.Lett., 11, 2020
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4IHZ
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![BU of 4ihz by Molmil](/molmil-images/mine/4ihz) | |
5ZBQ
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![BU of 5zbq by Molmil](/molmil-images/mine/5zbq) | The Crystal Structure of human neuropeptide Y Y1 receptor with UR-MK299 | Descriptor: | Neuropeptide Y receptor type 1,T4 Lysozyme, N~2~-(diphenylacetyl)-N-[(4-hydroxyphenyl)methyl]-N~5~-(N'-{[2-(propanoylamino)ethyl]carbamoyl}carbamimidoyl)-D-ornithinamide | Authors: | Yang, Z, Han, S, Zhao, Q, Wu, B. | Deposit date: | 2018-02-12 | Release date: | 2018-04-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural basis of ligand binding modes at the neuropeptide Y Y1receptor Nature, 556, 2018
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5FKA
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![BU of 5fka by Molmil](/molmil-images/mine/5fka) | Crystal structure of staphylococcal enterotoxin E in complex with a T cell receptor | Descriptor: | STAPHYLOCOCCAL ENTEROTOXIN E, T CELL RECEPTOR ALPHA CHAIN, T CELL RECEPTOR BETA CHAIN, ... | Authors: | Rodstrom, K.E.J, Regenthal, P, Lindkvist-Petersson, K. | Deposit date: | 2015-10-15 | Release date: | 2016-05-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Two Common Structural Motifs for Tcr Recognition by Staphylococcal Enterotoxins. Sci.Rep., 6, 2016
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4J59
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![BU of 4j59 by Molmil](/molmil-images/mine/4j59) | Human Cyclophilin D Complexed with an Inhibitor | Descriptor: | 1-(4-aminobenzyl)-3-{2-[(2R)-2-(naphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl}urea, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | Authors: | Gelin, M, Colliandre, L, Bessin, Y, Guichou, J.F. | Deposit date: | 2013-02-08 | Release date: | 2014-02-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Fragment-based discovery of a new family of non-peptidic small-molecule cyclophilin inhibitors with potent antiviral activities. Nat Commun, 7, 2016
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