7MBO
 
 | | FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR Milvexian (BMS-986177), IUPAC NAME:(6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6- oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11- (metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XIa light chain, Milvexian | | Authors: | Sheriff, S. | | Deposit date: | 2021-04-01 | | Release date: | 2021-09-15 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (0.924 Å) | | Cite: | Discovery of Milvexian, a High-Affinity, Orally Bioavailable Inhibitor of Factor XIa in Clinical Studies for Antithrombotic Therapy.
J.Med.Chem., 65, 2022
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9DHL
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4TW7
 | | The Fk1 domain of FKBP51 in complex with iFit4 | | Descriptor: | (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Gaali, S, Kirschner, A, Cuboni, S, Hartmann, J, Kozany, C, Balsevich, G, Namendorf, C, Fernandez-Vizarra, P, Almeida, O.F.X, Ruehter, G, Uhr, M, Schmidt, M.V, Touma, C, Bracher, A, Hausch, F. | | Deposit date: | 2014-06-30 | | Release date: | 2014-11-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Selective inhibitors of the FK506-binding protein 51 by induced fit.
Nat.Chem.Biol., 11, 2015
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8ISN
 | | HLA-A24 in complex with modified 9mer WT1 peptide | | Descriptor: | Beta-2-microglobulin, CYS-TYR-THR-TRP-ASN-GLN-MET-ASN-LEU, GLYCEROL, ... | | Authors: | Bekker, G.J, Numoto, N, Kawasaki, M, Hayashi, T, Yabuno, S, Kozono, Y, Shimizu, T, Kozono, H, Ito, N, Oda, M, Kamiya, N. | | Deposit date: | 2023-03-21 | | Release date: | 2023-09-13 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Elucidation of binding mechanism, affinity, and complex structure between mWT1 tumor-associated antigen peptide and HLA-A*24:02.
Protein Sci., 32, 2023
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6MX8
 | | Crystal structure of anaplastic lymphoma kinase (ALK) bound by Brigatinib | | Descriptor: | 5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine, ALK tyrosine kinase receptor | | Authors: | Dougan, D.R, Zhou, T. | | Deposit date: | 2018-10-30 | | Release date: | 2018-12-12 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Discovery of Brigatinib (AP26113), a Phosphine Oxide-Containing, Potent, Orally Active Inhibitor of Anaplastic Lymphoma Kinase.
J. Med. Chem., 59, 2016
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7RYH
 | | A. baumannii Ribosome-TP-6076 complex: Empty 70S | | Descriptor: | (4S,4aS,5aR,12aS)-4-(diethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide, 16S Ribosomal RNA, 23S ribosomal RNA, ... | | Authors: | Morgan, C.E, Yu, E.W. | | Deposit date: | 2021-08-25 | | Release date: | 2022-02-02 | | Last modified: | 2025-03-19 | | Method: | ELECTRON MICROSCOPY (2.43 Å) | | Cite: | An Analysis of the Novel Fluorocycline TP-6076 Bound to Both the Ribosome and Multidrug Efflux Pump AdeJ from Acinetobacter baumannii.
Mbio, 13, 2022
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5A54
 | | DYRK1A IN COMPLEX WITH NITRO BENZOTHIAZOLE FRAGMENT | | Descriptor: | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A, N-(6-nitro-1,3-benzothiazol-2-yl)ethanamide | | Authors: | Rothweiler, U. | | Deposit date: | 2015-06-16 | | Release date: | 2016-06-29 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules
J.Med.Chem., 59, 2016
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7AX7
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9C1Q
 | | Crystal structure of the WDR domain of human DCAF1 in complex with OICR-39512 compound | | Descriptor: | (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(3-methoxyprop-1-yn-1-yl)-1H-pyrrole-3-carboxamide, CHLORIDE ION, DDB1- and CUL4-associated factor 1, ... | | Authors: | kimani, S, Dong, A, Li, Y, Seitova, A, Al-awar, R, Wilson, B, Ackloo, S, Arrowsmith, C.H, Edwards, A.M, Halabelian, L. | | Deposit date: | 2024-05-29 | | Release date: | 2024-08-07 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of the WDR domain of human DCAF1 in complex with OICR-39512 compound
To be published
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6HTN
 | | Structure of a fucose lectin from Kordia zhangzhouensis in complex with methyl-fucoside | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 1,2-ETHANEDIOL, 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, ... | | Authors: | Varrot, A. | | Deposit date: | 2018-10-04 | | Release date: | 2019-01-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Architecture and Evolution of Blade Assembly in beta-propeller Lectins.
Structure, 27, 2019
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7VND
 | | Structure of the SARS-CoV-2 spike glycoprotein in complex with a human single domain antibody n3113 (UUD-state, state 2) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | | Authors: | Yang, Z, Wang, Y, Kong, Y, Jin, Y, Wu, Y, Ying, T. | | Deposit date: | 2021-10-10 | | Release date: | 2021-11-24 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | A non-ACE2 competing human single-domain antibody confers broad neutralization against SARS-CoV-2 and circulating variants.
Signal Transduct Target Ther, 6, 2021
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5A7C
 | | Crystal structure of the second bromodomain of human BRD3 in complex with compound | | Descriptor: | 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 3, N-(6-ACETAMIDOHEXYL)ACETAMIDE | | Authors: | Welin, M, Kimbung, R, Diehl, C, Hakansson, M, Logan, D.T, Walse, B. | | Deposit date: | 2015-07-03 | | Release date: | 2016-03-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Cancer Differentiating Agent Hexamethylene Bisacetamide Inhibits Bet Bromodomain Proteins.
Cancer Res., 76, 2016
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6Z6L
 | | Cryo-EM structure of human CCDC124 bound to 80S ribosomes | | Descriptor: | 18S rRNA, 28S rRNA, 40S ribosomal protein S10, ... | | Authors: | Wells, J.N, Buschauer, R, Mackens-Kiani, T, Best, K, Kratzat, H, Berninghausen, O, Becker, T, Cheng, J, Beckmann, R. | | Deposit date: | 2020-05-28 | | Release date: | 2020-07-29 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structure and function of yeast Lso2 and human CCDC124 bound to hibernating ribosomes.
Plos Biol., 18, 2020
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8UGF
 | | In-situ complex III, state III | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, CARDIOLIPIN, ... | | Authors: | Zheng, W, Zhang, K, Zhu, J. | | Deposit date: | 2023-10-05 | | Release date: | 2024-06-19 | | Last modified: | 2024-12-25 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | High-resolution in situ structures of mammalian respiratory supercomplexes.
Nature, 631, 2024
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8JEA
 | | Crystal structure of CGL1 from Crassostrea gigas, mannotriose-bound form (CGL1/Man(alpha)1-2Man(alpha)1-2Man) | | Descriptor: | ACETIC ACID, CACODYLATE ION, MAGNESIUM ION, ... | | Authors: | Unno, H, Hatakeyama, T. | | Deposit date: | 2023-05-15 | | Release date: | 2023-10-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.97 Å) | | Cite: | Mannose oligosaccharide recognition of CGL1, a mannose-specific lectin containing DM9 motifs from Crassostrea gigas, revealed by X-ray crystallographic analysis.
J.Biochem., 175, 2023
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9E2U
 | | Crystal structure of DDB1-CRBN-ALV1 complex bound to triple ZnF of Helios (IKZF2 ZF1-3) | | Descriptor: | 3-[3-[[1-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2,5-bis(oxidanylidene)pyrrol-3-yl]amino]phenyl]-~{N}-(3-chloranyl-4-methyl-phenyl)propanamide, DNA damage-binding protein 1, Protein cereblon, ... | | Authors: | Nowak, R.P, Fischer, E.S. | | Deposit date: | 2024-10-23 | | Release date: | 2025-09-03 | | Method: | X-RAY DIFFRACTION (4.11 Å) | | Cite: | Expanding the druggable zinc-finger proteome defines properties of drug-induced degradation.
Mol.Cell, 85, 2025
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8UGG
 | | In-situ complex III, state IV | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, CARDIOLIPIN, ... | | Authors: | Zheng, W, Zhang, K, Zhu, J. | | Deposit date: | 2023-10-05 | | Release date: | 2024-06-19 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | High-resolution in situ structures of mammalian respiratory supercomplexes.
Nature, 631, 2024
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3UJQ
 | | Galactose-specific lectin from Dolichos lablab in complex with galactose | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Shetty, K.N, Latha, V.L, Rao, R.N, Nadimpalli, S.K, Suguna, K. | | Deposit date: | 2011-11-08 | | Release date: | 2012-11-14 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Affinity of a galactose-specific legume lectin from Dolichos lablab to adenine revealed by X-ray cystallography.
Iubmb Life, 65, 2013
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7RWI
 | | Mycobacterium tuberculosis RNA polymerase sigma L holoenzyme open promoter complex containing TNP-2198 | | Descriptor: | (3aM,9S,10bP,14S,15R,16S,17R,18R,19R,20S,21S,25R)-6,18,20-trihydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]-5,10,26-trioxo-3,5,9,10-tetrahydrospiro[9,4-(epoxypentadecanoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidin]-16-yl acetate, DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, ... | | Authors: | Molodtsov, V, Ebright, R.H. | | Deposit date: | 2021-08-19 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Design, Synthesis, and Characterization of TNP-2198, a Dual-Targeted Rifamycin-Nitroimidazole Conjugate with Potent Activity against Microaerophilic and Anaerobic Bacterial Pathogens.
J.Med.Chem., 65, 2022
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9HLJ
 | | Crystal structure of GV37-TCR in complex with HLA-C*12:02 with KAYNVTQAF (KF9), a 9-mer epitope from SARS-CoV-2 Nucleocapsid (N266-274) | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, GV37-TCR alpha chain, ... | | Authors: | Ahn, Y.M, Maddumage, J.C, Chatzileontiadou, D.S.M, Gras, S. | | Deposit date: | 2024-12-05 | | Release date: | 2025-08-06 | | Last modified: | 2025-09-10 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Molecular basis of potent antiviral HLA-C-restricted CD8 + T cell response to an immunodominant SARS-CoV-2 nucleocapsid epitope.
Nat Commun, 16, 2025
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8P6P
 | | Mycoplasma pneumoniae small ribosomal subunit in chloramphenicol-treated cells | | Descriptor: | 1,4-DIAMINOBUTANE, 16S ribosomal RNA, 23S ribosomal RNA, ... | | Authors: | Schacherl, M, Xue, L, Spahn, C.M.T, Mahamid, J. | | Deposit date: | 2023-05-27 | | Release date: | 2024-11-20 | | Last modified: | 2025-02-26 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structural insights into context-dependent inhibitory mechanisms of chloramphenicol in cells.
Nat.Struct.Mol.Biol., 32, 2025
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8U8X
 | | crystal structure of the receptor tyrosine kinase Human HER2 (ERBB2) YVMA mutant kinase domain in complex with inhibitor compound 27 | | Descriptor: | 1-{(1R,3r,5S)-3-[(3M)-4-methyl-3-{3-methyl-4-[(1-methyl-1H-benzimidazol-5-yl)oxy]phenyl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl}propan-1-one, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Wang, J, Mou, T.C. | | Deposit date: | 2023-09-18 | | Release date: | 2024-06-12 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Discovery of Potent and Selective Covalent Inhibitors of HER2 WT and HER2 YVMA .
J.Med.Chem., 67, 2024
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8AXP
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9GS4
 | | SARS-CoV-2 methyltransferase nsp10-16 in complex with SAM and theophylline derivative LAS 54571130 | | Descriptor: | 1,2-ETHANEDIOL, 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Kremling, V, Sprenger, J, Oberthuer, D, Kiene, A. | | Deposit date: | 2024-09-13 | | Release date: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structures of SARS-CoV-2 methyltransferase nsp10-16 with Cap0-site binders
To Be Published
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9C1R
 | | Crystal structure of mutant cMET D1228N kinase domain in complex with inhibitor compound 13 | | Descriptor: | GLYCEROL, Hepatocyte growth factor receptor, N-(2,5-difluoro-4-{[(1s,3S)-3-(1-methyl-1H-pyrazol-3-yl)cyclobutyl][(8R)-pyrazolo[1,5-a]pyrazin-4-yl]amino}phenyl)-2-(5-fluoropyridin-2-yl)-3-oxo-2,3-dihydropyridazine-4-carboxamide | | Authors: | Simpson, H, Wu, W.-I, Mou, T.-C. | | Deposit date: | 2024-05-29 | | Release date: | 2024-08-21 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Discovery of Pyrazolopyrazines as Selective, Potent, and Mutant-Active MET Inhibitors with Intracranial Efficacy.
J.Med.Chem., 67, 2024
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