9MDC
 
 | | Crystal Structure of human cyclic GMP-AMP synthase (cGAS) in complex with compound 36; (S)-(6,7-dichloro-1-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)(5-(2-hydroxyethoxy)pyrimidin-2-yl)methanone | | Descriptor: | Cyclic GMP-AMP synthase, MANGANESE (II) ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | | Authors: | Sietsema, D.V. | | Deposit date: | 2024-12-05 | | Release date: | 2025-01-01 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Discovery of Potent and Orally Bioavailable Pyrimidine Amide cGAS Inhibitors via Structure-Guided Hybridization.
Acs Med.Chem.Lett., 15, 2024
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9MRD
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9MHY
 | | Human TLR8 ectodomain with small molecule agonist 1 | | Descriptor: | (3S,4R)-4-[({3-[(5-amino-7-{[(3S)-1-hydroxyhexan-3-yl]amino}-1H-pyrazolo[4,3-d]pyrimidin-1-yl)methyl]-4-methoxyphenyl}methyl)amino]oxolan-3-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, SULFATE ION, ... | | Authors: | Critton, D.A. | | Deposit date: | 2024-12-12 | | Release date: | 2025-03-05 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Structure-Based Design of Novel TLR7/8 Agonist Payloads Enabling an Immunomodulatory Conjugate Approach.
Acs Med.Chem.Lett., 16, 2025
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9VSQ
 | | The TUG-891-bound structure of TMEM175 | | Descriptor: | 3-{4-[(4-fluoro-4'-methyl[1,1'-biphenyl]-2-yl)methoxy]phenyl}propanoic acid, CHOLESTEROL, Endosomal/lysosomal proton channel TMEM175, ... | | Authors: | Zhu, X, Liu, H, Yin, W. | | Deposit date: | 2025-07-09 | | Release date: | 2025-09-17 | | Last modified: | 2025-11-19 | | Method: | ELECTRON MICROSCOPY (2.74 Å) | | Cite: | Structural insights into the activation of TMEM175 by small molecule.
Neuron, 113, 2025
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9V21
 | | Cryo- EM structure of 75S ribosome with P- tRNA from Entamoeba histolytica | | Descriptor: | 17S rRNA, 25S rRNA, 40S ribosomal protein S10, ... | | Authors: | Sharma, S, Mishra, S, Gourinath, S, Kaushal, P.S. | | Deposit date: | 2025-05-19 | | Release date: | 2025-10-08 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Cryo-EM structure of ribosome from pathogenic protozoa Entamoeba histolytica reveals unique features of its architecture.
Nat Commun, 16, 2025
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7W54
 | | Crystal structure of a bacterial OTU DUB with Ub-PA | | Descriptor: | Lpg2248, Polyubiquitin-B, prop-2-en-1-amine | | Authors: | Zhen, X, Ouyang, S.Y. | | Deposit date: | 2021-11-29 | | Release date: | 2022-08-24 | | Last modified: | 2023-04-05 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Structural basis for the dual catalytic activity of the Legionella pneumophila ovarian tumor (OTU) domain deubiquitinase LotA.
J.Biol.Chem., 298, 2022
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9L8R
 | | Dihydroxyacid dehydratase (DHAD) | | Descriptor: | (2~{R})-7-fluoranyl-2-oxidanyl-3-oxidanylidene-4-prop-2-ynyl-1,4-benzoxazine-2-carboxylic acid, Dihydroxy-acid dehydratase, chloroplastic, ... | | Authors: | Zhou, J, Liu, D. | | Deposit date: | 2024-12-28 | | Release date: | 2025-06-04 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | The mutant structure of DHAD
To Be Published
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9US5
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9SFG
 | | Crystal structure of NLRP3 in complex with inhibitor NP3-742 | | Descriptor: | 5-methyl-~{N}-[(3~{R})-1-methylpiperidin-3-yl]-6-(2-methyl-1~{H}-pyrrolo[2,3-b]pyridin-6-yl)pyridazin-3-amine, ADENOSINE-5'-DIPHOSPHATE, NACHT, ... | | Authors: | Srinivas, H. | | Deposit date: | 2025-08-19 | | Release date: | 2025-10-22 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Discovery of NP3-742: A Structurally Diverse NLRP3 Inhibitor Identified through an Unusual Phenol Replacement.
J.Med.Chem., 2025
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6JI2
 | | Crystal structure of archaeal ribosomal protein aP1, aPelota, and GTP-bound aEF1A complex | | Descriptor: | Archaeal ribosomal stalk protein aP1, Elongation factor 1-alpha, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Maruyama, K, Imai, H, Kawamura, M, Ishino, S, Ishino, Y, Ito, K, Uchiumi, T. | | Deposit date: | 2019-02-20 | | Release date: | 2019-11-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Switch of the interactions between the ribosomal stalk and EF1A in the GTP- and GDP-bound conformations.
Sci Rep, 9, 2019
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9YDG
 | | Crystal structure of the human DCAF1 WDR domain in complex with OICR-41074 | | Descriptor: | (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-[(1E)-3-(morpholin-4-yl)-3-oxoprop-1-en-1-yl]-1H-pyrrole-3-carboxamide, 1,2-ETHANEDIOL, DDB1- and CUL4-associated factor 1, ... | | Authors: | kimani, S, Dong, A, Li, Y, Seitova, A, Mamai, A, Al-awar, R, Ackloo, S, Arrowsmith, C.H, Edwards, A.M, Halabelian, L, Structural Genomics Consortium (SGC) | | Deposit date: | 2025-09-22 | | Release date: | 2025-11-12 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Crystal structure of the human DCAF1 WDR domain in complex with OICR-41074
To be published
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6JJ6
 | | BRD4 in complex with 500 | | Descriptor: | 1-methyl-6-(3-(4-methylpiperazine-1-carbonyl)benzyl)-1,2a1,5a,6-tetrahydro-2H-pyrido[3',2':6,7]azepino[4,3,2-cd]isoindol-2-one, Bromodomain-containing protein 4 | | Authors: | Xu, J, Chen, Y, Jiang, F, Zhu, J. | | Deposit date: | 2019-02-25 | | Release date: | 2020-02-26 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | BRD4 in complex with ZZM1
To Be Published
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6PM9
 | | Crystal structure of the core catalytic domain of human O-GlcNAcase bound to MK-8719 | | Descriptor: | (3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol, O-GlcNAcase TIM-barrel domain, O-GlcNAcase stalk domain | | Authors: | Klein, D.J, Selnick, H.G, Duffy, J.L, McEachern, E.J. | | Deposit date: | 2019-07-01 | | Release date: | 2019-09-18 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | Discovery of MK-8719, a Potent O-GlcNAcase Inhibitor as a Potential Treatment for Tauopathies.
J.Med.Chem., 62, 2019
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6JPL
 | | The X-ray structure of yeast tRNA methyltransferase Trm7-Trm734 in complex with S-adenosyl-L-methionine | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, S-ADENOSYLMETHIONINE, SULFATE ION, ... | | Authors: | Hirata, A, Okada, K, Yoshii, K, Shiraisi, H, Saijo, S, Yonezawa, K, Shimizu, N, Hori, H. | | Deposit date: | 2019-03-27 | | Release date: | 2019-10-02 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Structure of tRNA methyltransferase complex of Trm7 and Trm734 reveals a novel binding interface for tRNA recognition.
Nucleic Acids Res., 47, 2019
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2HVC
 | | The Crystal Structure of Ligand-binding Domain (LBD) of human Androgen Receptor in Complex with a selective modulator LGD2226 | | Descriptor: | 6-[BIS(2,2,2-TRIFLUOROETHYL)AMINO]-4-(TRIFLUOROMETHYL)QUINOLIN-2(1H)-ONE, Androgen receptor | | Authors: | Wang, F, Liu, X.-Q, Li, H, Liang, K.-N, Miner, J.N, Hong, M, Kallel, E.A, van Oeveren, A, Zhi, L, Jiang, T. | | Deposit date: | 2006-07-28 | | Release date: | 2007-07-31 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of the ligand-binding domain (LBD) of human androgen receptor in complex with a selective modulator LGD2226
ACTA CRYSTALLOGR.,SECT.F, 62, 2006
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4UOW
 | | Crystal structure of the titin M10-Obscurin Ig domain 1 complex | | Descriptor: | CHLORIDE ION, Obscurin, SODIUM ION, ... | | Authors: | Pernigo, S, Fukuzawa, A, Gautel, M, Steiner, R.A. | | Deposit date: | 2014-06-10 | | Release date: | 2014-12-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | The Crystal Structure of the Human Titin:Obscurin Complex Reveals a Conserved Yet Specific Muscle M-Band Zipper Module.
J.Mol.Biol., 427, 2015
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4UBZ
 | | Crystal structure of a prion peptide | | Descriptor: | SODIUM ION, prion peptide | | Authors: | Yu, L, Lee, S.-J, Yee, V. | | Deposit date: | 2014-08-13 | | Release date: | 2015-05-27 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.001 Å) | | Cite: | Crystal Structures of Polymorphic Prion Protein beta 1 Peptides Reveal Variable Steric Zipper Conformations.
Biochemistry, 54, 2015
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9VSP
 | | The DCY1020-bound structure of TMEM175 | | Descriptor: | (2S)-2-butyl-6,7-bis(chloranyl)-2-cyclopentyl-5-[3-(1H-1,2,3,4-tetrazol-5-yl)propoxy]-3H-inden-1-one, Endosomal/lysosomal proton channel TMEM175 | | Authors: | Zhu, X, Liu, H, Yin, W. | | Deposit date: | 2025-07-09 | | Release date: | 2025-09-17 | | Last modified: | 2025-11-19 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structural insights into the activation of TMEM175 by small molecule.
Neuron, 113, 2025
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4UFD
 | | Thrombin in complex with 4-(((1-((2S)-1-((2R)-2-(benzylsulfonylamino)- 3-phenyl-propanoyl)pyrrolidin-2-yl)-1-oxo-ethyl)amino)methyl) benzamidine | | Descriptor: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | | Authors: | Ruehmann, E, Heine, A, Klebe, G. | | Deposit date: | 2015-03-16 | | Release date: | 2016-01-27 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.429 Å) | | Cite: | Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures.
Chemmedchem, 11, 2016
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2HZN
 | | Abl kinase domain in complex with NVP-AFG210 | | Descriptor: | 1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA, Proto-oncogene tyrosine-protein kinase ABL1 | | Authors: | Cowan-Jacob, S.W, Fendrich, G, Liebetanz, J, Fabbro, D, Manley, P. | | Deposit date: | 2006-08-09 | | Release date: | 2007-01-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural biology contributions to the discovery of drugs to treat chronic myelogenous leukaemia.
ACTA CRYSTALLOGR.,SECT.D, 63, 2007
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4UP4
 | | Structure of the recombinant lectin PVL from Psathyrella velutina in complex with GlcNAcb-D-1,3Galactoside | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-galactopyranose, ... | | Authors: | Audfray, A, Beljoudi, M, Hurbin, A, Varrot, A, Breiman, A, Busser, B, Lependu, J, Coll, J.L, Imberty, A. | | Deposit date: | 2014-06-12 | | Release date: | 2015-01-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A Recombinant Fungal Lectin for Labeling Truncated Glycans on Human Cancer Cells.
Plos One, 10, 2015
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9KWW
 | | Crystal structure of S. aureus tryptophanyl-tRNA synthetase complexed with 3-demethylchuangxinmycin | | Descriptor: | (6~{R})-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),3,8(12),9-tetraene-6-carboxylic acid, Tryptophan--tRNA ligase | | Authors: | Ren, Y, Qiao, H, Wang, S, Liu, W, Fang, P. | | Deposit date: | 2024-12-06 | | Release date: | 2025-07-23 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Mechanistic insights into the ATP-mediated and species-dependent inhibition of TrpRS by chuangxinmycin.
Rsc Chem Biol, 6, 2025
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9KWH
 | | Crystal structure of S. aureus tryptophanyl-tRNA synthetase complexed with chuangxinmycin | | Descriptor: | (5~{S},6~{R})-5-methyl-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid, Tryptophan--tRNA ligase | | Authors: | Ren, Y, Qiao, H, Wang, S, Liu, W, Fang, P. | | Deposit date: | 2024-12-05 | | Release date: | 2025-07-23 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Mechanistic insights into the ATP-mediated and species-dependent inhibition of TrpRS by chuangxinmycin.
Rsc Chem Biol, 6, 2025
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9KXB
 | | Crystal structure of S. aureus tryptophanyl-tRNA synthetase complexed with 3-methylchuangxinmycin | | Descriptor: | (6~{R})-5,5-dimethyl-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid, Tryptophan--tRNA ligase | | Authors: | Ren, Y, Qiao, H, Wang, S, Liu, W, Fang, P. | | Deposit date: | 2024-12-06 | | Release date: | 2025-07-23 | | Last modified: | 2025-09-03 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Mechanistic insights into the ATP-mediated and species-dependent inhibition of TrpRS by chuangxinmycin.
Rsc Chem Biol, 6, 2025
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9L8I
 | | Rhodothermus marines cellobiose 2-epimerase RmCE in complex with mannobiose | | Descriptor: | CHLORIDE ION, Cellobiose 2-epimerase, PHOSPHATE ION, ... | | Authors: | Saburi, W, Muto, H, Jaito, N, Kato, K, Yu, J, Yao, M, Mori, H. | | Deposit date: | 2024-12-27 | | Release date: | 2025-07-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Biochemical and structural analysis of the mechanism for the catalysis and specificity of cellobiose 2-epimerase from Rhodothermus marinus.
Biosci.Biotechnol.Biochem., 89, 2025
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