6A7B
 
 | | AKR1C3 complexed with new inhibitor with novel scaffold | | Descriptor: | (4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile, Aldo-keto reductase family 1 member C3, DIMETHYLFORMAMIDE, ... | | Authors: | Zheng, X, Zhao, Y, Zhang, H, Chen, Y. | | Deposit date: | 2018-07-02 | | Release date: | 2019-07-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Screening, synthesis, crystal structure, and molecular basis of 6-amino-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles as novel AKR1C3 inhibitors.
Bioorg.Med.Chem., 26, 2018
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5I1W
 | | Crystal structure of CrmK, a flavoenzyme involved in the shunt product recycling mechanism in caerulomycin biosynthesis | | Descriptor: | 4-hydroxy[2,2'-bipyridine]-6-carbaldehyde, 6-(hydroxymethyl)[2,2'-bipyridin]-4-ol, CrmK, ... | | Authors: | Picard, M.-E, Barma, J, Shi, R. | | Deposit date: | 2016-02-07 | | Release date: | 2017-02-15 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Biochemical and structural insights into flavoenzyme CrmK reveals a shunt product recycling mechanism in caerulomycin biosynthesis
to be published
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5Z50
 | | Crystal structure of PaCysB regulatory domain | | Descriptor: | Cys regulon transcriptional activator, GLYCEROL, SULFATE ION | | Authors: | Yang, C, Liang, H, Gan, J. | | Deposit date: | 2018-01-15 | | Release date: | 2019-01-23 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.206 Å) | | Cite: | Molecular insights into the master regulator CysB-mediated bacterial virulence in Pseudomonas aeruginosa.
Mol.Microbiol., 111, 2019
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5Z4Z
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6LN1
 | | A natural inhibitor of DYRK1A for treatment of diabetes mellitus | | Descriptor: | 1,3,5,8-tetrakis(oxidanyl)xanthen-9-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Li, H, Chen, L.X, Zheng, M.Z, Zhang, Q.Z, Zhang, C.L, Wu, C.R, Yang, K.Y, Song, Z.R, Wang, Q.Q, Li, C, Zhou, Y.R, Chen, J.C. | | Deposit date: | 2019-12-28 | | Release date: | 2021-10-06 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.699 Å) | | Cite: | A natural DYRK1A inhibitor as a potential stimulator for beta-cell proliferation in diabetes.
Clin Transl Med, 11, 2021
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3C4C
 | | B-Raf Kinase in Complex with PLX4720 | | Descriptor: | B-Raf proto-oncogene serine/threonine-protein kinase, N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide | | Authors: | Zhang, K.Y.J, Wang, W. | | Deposit date: | 2008-01-29 | | Release date: | 2008-02-26 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Discovery of a selective inhibitor of oncogenic B-Raf kinase with potent antimelanoma activity
Proc.Natl.Acad.Sci.Usa, 105, 2008
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4GJT
 | | complex structure of nectin-4 bound to MV-H | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin glycoprotein, Poliovirus receptor-related protein 4 | | Authors: | Zhang, X, Lu, G, Qi, J, Li, Y, He, Y, Xu, X, Shi, J, Zhang, C, Yan, J, Gao, G.F. | | Deposit date: | 2012-08-10 | | Release date: | 2012-10-10 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3.1001 Å) | | Cite: | Structure of measles virus hemagglutinin bound to its epithelial receptor nectin-4
Nat.Struct.Mol.Biol., 20, 2013
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7XJF
 | | Crystal structure of 6MW3211 Fab in complex with CD47 | | Descriptor: | 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, CHLORIDE ION, ... | | Authors: | Wang, J, Wang, R, Jiao, S, Wang, S, Zhang, J, Zhang, M, Wang, M. | | Deposit date: | 2022-04-16 | | Release date: | 2023-05-31 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Blockade of dual immune checkpoint inhibitory signals with a CD47/PD-L1 bispecific antibody for cancer treatment.
Theranostics, 13, 2023
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6A3N
 | | Crystal structure of the PDE9 catalytic domain in complex with inhibitor 2 | | Descriptor: | 1-cyclopentyl-6-({(2R)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxopropan-2-yl}amino)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | | Authors: | Wu, Y.N, Zhou, Q, Chen, Y.P, Luo, H.B. | | Deposit date: | 2018-06-15 | | Release date: | 2019-04-10 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Inhibitors against Phosphodiesterase-9, a Novel Target for the Treatment of Vascular Dementia.
J. Med. Chem., 62, 2019
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5WWO
 | | Crystal structure of Enp1 | | Descriptor: | Essential nuclear protein 1, Protein LTV1 | | Authors: | Ye, K, Zhang, W. | | Deposit date: | 2017-01-03 | | Release date: | 2017-06-28 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Molecular architecture of the 90S small subunit pre-ribosome
Elife, 6, 2017
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6ASG
 | | Crystal structure of Thermus thermophilus RNA polymerase core enzyme | | Descriptor: | DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, DNA-directed RNA polymerase subunit beta', ... | | Authors: | Liu, Y, Lin, W, Ying, R, Ebright, R.H. | | Deposit date: | 2017-08-24 | | Release date: | 2018-04-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.8 Å) | | Cite: | Structural Basis of Transcription Inhibition by Fidaxomicin (Lipiarmycin A3).
Mol. Cell, 70, 2018
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4UX4
 | | Crystal structure of human tankyrase 2 in complex with 1-methyl-7-(4- methylphenyl)-5-oxo-5,6-dihydro-1,6-naphthyridin-1-ium | | Descriptor: | (1S)-1-methyl-7-(4-methylphenyl)-5-oxo-1,5-dihydro-1,6-naphthyridin-1-ium, GLYCEROL, SULFATE ION, ... | | Authors: | Haikarainen, T, Lehtio, L. | | Deposit date: | 2014-08-19 | | Release date: | 2015-06-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Based Design, Synthesis and Evaluation in Vitro of Arylnaphthyridinones, Arylpyridopyrimidinones and Their Tetrahydro Derivatives as Inhibitors of the Tankyrases.
Bioorg.Med.Chem., 23, 2015
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9KPH
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9LCR
 | | Clostridium botulinum OLE RNA dimer | | Descriptor: | MAGNESIUM ION, RNA (578-MER) | | Authors: | Jia, X.Y, Wang, L, Su, Z.M. | | Deposit date: | 2025-01-05 | | Release date: | 2025-03-19 | | Last modified: | 2025-05-14 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Cryo-EM reveals mechanisms of natural RNA multivalency.
Science, 388, 2025
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9L0R
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9O0D
 | | crystal structure of rSAMD9 tRNase domain | | Descriptor: | rSAMD9 | | Authors: | Deng, J.P. | | Deposit date: | 2025-04-02 | | Release date: | 2025-07-02 | | Last modified: | 2025-07-09 | | Method: | X-RAY DIFFRACTION (2.391 Å) | | Cite: | Structural and Functional Studies of Rabbit SAMD9 Reveal a Distinct tRNase Module That Underlies the Antiviral Activity.
Biorxiv, 2025
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9IX5
 | | An agonist(compound 15n) of Thyroid Hormone Receptor B | | Descriptor: | 2-[(1-methoxy-7-naphthalen-2-yloxy-4-oxidanyl-isoquinolin-3-yl)carbonylamino]ethanoic acid, Nuclear receptor coactivator 2, Thyroid hormone receptor beta | | Authors: | Yao, B, Li, Y. | | Deposit date: | 2024-07-26 | | Release date: | 2025-07-02 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery of a Potent, Selective, and Multiple His435 Mutation-Sensitive Thyroid Hormone Receptor beta Agonist.
J.Med.Chem., 2025
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9KPO
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9LMF
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6X9K
 | | Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3685032A | | Descriptor: | (2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]sulfanyl}-2-phenylacetamide, 1,2-ETHANEDIOL, DNA (5'-D(*GP*AP*GP*GP*CP*(5CM)P*GP*CP*CP*TP*GP*C)-3'), ... | | Authors: | Pathuri, S, Horton, J.R, Cheng, X. | | Deposit date: | 2020-06-02 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery of a first-in-class reversible DNMT1-selective inhibitor with improved tolerability and efficacy in acute myeloid leukemia.
Nat Cancer, 2, 2021
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6X9J
 | | Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA and Inhibitor GSK3830052 | | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*GP*AP*GP*GP*CP*(5CM)P*GP*CP*CP*TP*GP*C)-3'), DNA (5'-D(*GP*CP*AP*GP*G)-R(P*(PYO))-D(P*GP*GP*CP*CP*TP*C)-3'), ... | | Authors: | Pathuri, S, Horton, J.R, Cheng, X. | | Deposit date: | 2020-06-02 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery of a first-in-class reversible DNMT1-selective inhibitor with improved tolerability and efficacy in acute myeloid leukemia.
Nat Cancer, 2, 2021
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6X9I
 | | Human DNMT1(729-1600) Bound to Zebularine-Containing 12mer dsDNA | | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*GP*AP*GP*GP*CP*(5CM)P*GP*CP*CP*TP*GP*C)-3'), DNA (5'-D(*GP*CP*AP*GP*G)-R(P*(PYO))-D(P*GP*GP*CP*CP*TP*C)-3'), ... | | Authors: | Pathuri, S, Horton, J.R, Cheng, X. | | Deposit date: | 2020-06-02 | | Release date: | 2021-07-07 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of a first-in-class reversible DNMT1-selective inhibitor with improved tolerability and efficacy in acute myeloid leukemia.
Nat Cancer, 2, 2021
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6KKH
 | | Crystal structure of the oxalate bound malyl-CoA lyase from Roseiflexus castenholzii | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, HpcH/HpaI aldolase, MAGNESIUM ION, ... | | Authors: | Tang, W.R, Wang, Z.G, Zhang, C.Y, Wang, C. | | Deposit date: | 2019-07-25 | | Release date: | 2019-09-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | The C-terminal domain conformational switch revealed by the crystal structure of malyl-CoA lyase from Roseiflexus castenholzii.
Biochem.Biophys.Res.Commun., 518, 2019
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6KIN
 | | Crystal structure of the tri-functional malyl-CoA lyase from Roseiflexus castenholzii | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, HpcH/HpaI aldolase | | Authors: | Tang, W.R, Zhang, C.Y, Wang, C, Xu, X.L. | | Deposit date: | 2019-07-19 | | Release date: | 2019-09-04 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.527 Å) | | Cite: | The C-terminal domain conformational switch revealed by the crystal structure of malyl-CoA lyase from Roseiflexus castenholzii.
Biochem.Biophys.Res.Commun., 518, 2019
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5H25
 | | EED in complex with PRC2 allosteric inhibitor compound 11 | | Descriptor: | 5-(2-fluorophenyl)-2,3-dihydroimidazo[2,1-a]isoquinoline, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED | | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H. | | Deposit date: | 2016-10-14 | | Release date: | 2017-01-25 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | Discovery of First-in-Class, Potent, and Orally Bioavailable Embryonic Ectoderm Development (EED) Inhibitor with Robust Anticancer Efficacy
J. Med. Chem., 60, 2017
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