7X5M
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![BU of 7x5m by Molmil](/molmil-images/mine/7x5m) | Tir-dsDNA complex, the initial binding state | Descriptor: | 2',3'- cyclic AMP, DNA (5'-D(P*AP*TP*TP*AP*A)-3'), DNA (5'-D(P*AP*TP*TP*TP*A)-3'), ... | Authors: | Tan, Y, Xu, C, Yu, D, Song, W, Wu, B, Schulze-Lefert, P, Chai, J. | Deposit date: | 2022-03-05 | Release date: | 2022-06-01 | Last modified: | 2024-06-26 | Method: | ELECTRON MICROSCOPY (3.42 Å) | Cite: | TIR domains of plant immune receptors are 2',3'-cAMP/cGMP synthetases mediating cell death. Cell, 185, 2022
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7X5K
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![BU of 7x5k by Molmil](/molmil-images/mine/7x5k) | Tir-dsDNA complex, the initial binding state | Descriptor: | DNA (43-MER), Flax rust resistance protein | Authors: | Tan, Y, Xu, C, Yu, D, Song, W, Wu, B, Schulze-Lefert, P, Chai, J. | Deposit date: | 2022-03-04 | Release date: | 2022-06-08 | Last modified: | 2024-06-26 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | TIR domains of plant immune receptors are 2',3'-cAMP/cGMP synthetases mediating cell death. Cell, 185, 2022
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8PHI
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![BU of 8phi by Molmil](/molmil-images/mine/8phi) | Crystal structure of prefusion-stabilized RSV F Variant DS-Cav1 in complex with Lonafarnib | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, 4-{2-[4-(3,10-DIBROMO-8-CHLORO-6,11-DIHYDRO-5H-BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDIN-11-YL)PIPERIDIN-1-YL]-2-OXOETHYL}PIPERIDINE-1-CARBOXAMIDE, CALCIUM ION, ... | Authors: | Rajak, M, Krey, T. | Deposit date: | 2023-06-19 | Release date: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.289 Å) | Cite: | Drug repurposing screen identifies lonafarnib as respiratory syncytial virus fusion protein inhibitor. Nat Commun, 15, 2024
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4Y3O
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![BU of 4y3o by Molmil](/molmil-images/mine/4y3o) | Crystal structure of Ribosomal oxygenase NO66 in complex with substrate Rpl8 peptide and Ni(II) and cofactor N-oxalyglycine | Descriptor: | ACETATE ION, Bifunctional lysine-specific demethylase and histidyl-hydroxylase NO66, GLYCEROL, ... | Authors: | Wang, C, Zhang, Q, Zang, J. | Deposit date: | 2015-02-10 | Release date: | 2015-10-07 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of the JmjC domain-containing protein NO66 complexed with ribosomal protein Rpl8. Acta Crystallogr.,Sect.D, 71, 2015
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6OGY
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![BU of 6ogy by Molmil](/molmil-images/mine/6ogy) | In situ structure of Rotavirus RNA-dependent RNA polymerase at duplex-open state | Descriptor: | DNA/RNA (5'-D(*(GTG))-R(P*GP*C)-3'), Inner capsid protein VP2, RNA (5'-R(P*AP*GP*CP*C)-3'), ... | Authors: | Ding, K, Chang, T, Shen, W, Roy, P, Zhou, Z.H. | Deposit date: | 2019-04-03 | Release date: | 2019-05-22 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | In situ structures of rotavirus polymerase in action and mechanism of mRNA transcription and release. Nat Commun, 10, 2019
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7WKU
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![BU of 7wku by Molmil](/molmil-images/mine/7wku) | Structure of PDCoV Mpro in complex with an inhibitor | Descriptor: | N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE, Peptidase C30 | Authors: | Wang, F.H, Yang, H.T. | Deposit date: | 2022-01-11 | Release date: | 2022-05-25 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The Structure of the Porcine Deltacoronavirus Main Protease Reveals a Conserved Target for the Design of Antivirals. Viruses, 14, 2022
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5VEB
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![BU of 5veb by Molmil](/molmil-images/mine/5veb) | Crystal structure of a Fab binding to extracellular domain 5 of Cadherin-6 | Descriptor: | 2-acetamido-2-deoxy-alpha-D-galactopyranose, Cadherin-6, anti-CDH6 Fab heavy chain, ... | Authors: | Zhu, X, Bialucha, C.U, London, A, Clark, K, Hu, T. | Deposit date: | 2017-04-04 | Release date: | 2017-06-07 | Last modified: | 2024-04-24 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Discovery and Optimization of HKT288, a Cadherin-6-Targeting ADC for the Treatment of Ovarian and Renal Cancers. Cancer Discov, 7, 2017
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4PTC
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![BU of 4ptc by Molmil](/molmil-images/mine/4ptc) | Structure of a carboxamide compound (3) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-OXO-4H-1LAMBDA~4~,3-THIAZOLE-5-CARBOXAMIDE) to GSK3b | Descriptor: | 2-[2-(cyclopropylcarbonylamino)pyridin-4-yl]-4-methoxy-1,3-thiazole-5-carboxamide, Glycogen synthase kinase-3 beta | Authors: | Lewis, H.A, Sivaprakasam, P, Kish, K, Pokross, M, Dubowchik, G.M. | Deposit date: | 2014-03-10 | Release date: | 2015-04-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.711 Å) | Cite: | Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core. Bioorg.Med.Chem.Lett., 25, 2015
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7CH7
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![BU of 7ch7 by Molmil](/molmil-images/mine/7ch7) | Cryo-EM structure of E.coli MlaFEB | Descriptor: | Lipid asymmetry maintenance ABC transporter permease subunit MlaE, Lipid asymmetry maintenance protein MlaB, Phospholipid ABC transporter ATP-binding protein MlaF | Authors: | Zhou, C, Shi, H, Huang, Y. | Deposit date: | 2020-07-05 | Release date: | 2021-05-19 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (3.9 Å) | Cite: | Structural Insight into Phospholipid Transport by the MlaFEBD Complex from P. aeruginosa. J.Mol.Biol., 433, 2021
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4OT6
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![BU of 4ot6 by Molmil](/molmil-images/mine/4ot6) | Crystal structure of BTK kinase domain complexed with 4-Methanesulfonyl-N-(3-{8-[4-(morpholine-4-carbonyl)-phenylamino]-imidazo[1,2-a]pyrazin-6-yl}-phenyl)-benzamide | Descriptor: | 4-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamide, Tyrosine-protein kinase BTK | Authors: | Kuglstatter, A, Wong, A. | Deposit date: | 2014-02-13 | Release date: | 2014-05-14 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structure-Based Drug Design of RN486, a Potent and Selective Bruton's Tyrosine Kinase (BTK) Inhibitor, for the Treatment of Rheumatoid Arthritis. J.Med.Chem., 58, 2015
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4RFY
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![BU of 4rfy by Molmil](/molmil-images/mine/4rfy) | Crystal structure of BTK kinase domain complexed with 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]-3,4-dihydroisoquinolin-1-one | Descriptor: | 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-3,4-dihydroisoquinolin-1(2H)-one, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | Authors: | Kuglstatter, A, Wong, A. | Deposit date: | 2014-09-29 | Release date: | 2014-12-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Finding the perfect spot for fluorine: Improving potency up to 40-fold during a rational fluorine scan of a Bruton's Tyrosine Kinase (BTK) inhibitor scaffold. Bioorg.Med.Chem.Lett., 25, 2015
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4RG0
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![BU of 4rg0 by Molmil](/molmil-images/mine/4rg0) | Crystal structure of BTK kinase domain complexed with 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methyl-propanenitrile | Descriptor: | 2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl}-2-methylpropanenitrile, Tyrosine-protein kinase BTK | Authors: | Kuglstatter, A, Wong, A. | Deposit date: | 2014-09-29 | Release date: | 2014-12-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Finding the perfect spot for fluorine: Improving potency up to 40-fold during a rational fluorine scan of a Bruton's Tyrosine Kinase (BTK) inhibitor scaffold. Bioorg.Med.Chem.Lett., 25, 2015
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4RFZ
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![BU of 4rfz by Molmil](/molmil-images/mine/4rfz) | |
6R9G
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![BU of 6r9g by Molmil](/molmil-images/mine/6r9g) | |
3DI6
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![BU of 3di6 by Molmil](/molmil-images/mine/3di6) | HIV-1 RT with pyridazinone non-nucleoside inhibitor | Descriptor: | 6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-one, Reverse transcriptase/ribonuclease H, p51 RT | Authors: | Harris, S.F, Villasenor, A, Dunten, P. | Deposit date: | 2008-06-19 | Release date: | 2008-08-19 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Discovery and optimization of pyridazinone non-nucleoside inhibitors of HIV-1 reverse transcriptase. Bioorg.Med.Chem.Lett., 18, 2008
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4OTR
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![BU of 4otr by Molmil](/molmil-images/mine/4otr) | Crystal structure of BTK kinase domain complexed with 6-cyclopropyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridyl]amino]-1-methyl-6-oxo-3-pyridyl]-2-(hydroxymethyl)phenyl]-8-fluoro-isoquinolin-1-one | Descriptor: | 6-cyclopropyl-2-[3-(5-{[5-(4-ethylpiperazin-1-yl)pyridin-2-yl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1(2H)-one, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | Authors: | Kuglstatter, A, Wong, A. | Deposit date: | 2014-02-14 | Release date: | 2014-05-14 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure-Based Drug Design of RN486, a Potent and Selective Bruton's Tyrosine Kinase (BTK) Inhibitor, for the Treatment of Rheumatoid Arthritis. J.Med.Chem., 58, 2015
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4PTE
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![BU of 4pte by Molmil](/molmil-images/mine/4pte) | Structure of a carvoxamide compound (15) (N-[4-(ISOQUINOLIN-7-YL)PYRIDIN-2-YL]CYCLOPROPANECARBOXAMIDE) to GSK3b | Descriptor: | Glycogen synthase kinase-3 beta, N-[4-(isoquinolin-7-yl)pyridin-2-yl]cyclopropanecarboxamide | Authors: | Lewis, H.A, Sivaprakasam, P, Kish, K, Pokross, M, Dubowchik, G.M. | Deposit date: | 2014-03-10 | Release date: | 2015-04-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.033 Å) | Cite: | Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core. Bioorg.Med.Chem.Lett., 25, 2015
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8S9M
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![BU of 8s9m by Molmil](/molmil-images/mine/8s9m) | DNA cytosine-N4 methyltransferase (residues 79-324) from the Bdelloid rotifer Adineta vaga | Descriptor: | 1,2-ETHANEDIOL, DNA cytosine-N4 methyltransferase, SINEFUNGIN | Authors: | Zhou, J, Horton, J.R, Cheng, X. | Deposit date: | 2023-03-29 | Release date: | 2023-08-02 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Biochemical and structural characterization of the first-discovered metazoan DNA cytosine-N4 methyltransferase from the bdelloid rotifer Adineta vaga. J.Biol.Chem., 299, 2023
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8S9N
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![BU of 8s9n by Molmil](/molmil-images/mine/8s9n) | DNA cytosine-N4 methyltransferase (residues 61-324) from the Bdelloid rotifer Adineta vaga - C2 crystal form | Descriptor: | 1,2-ETHANEDIOL, DNA cytosine-N4 methyltransferase, SINEFUNGIN | Authors: | Zhou, J, Horton, J.R, Cheng, X. | Deposit date: | 2023-03-29 | Release date: | 2023-08-02 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Biochemical and structural characterization of the first-discovered metazoan DNA cytosine-N4 methyltransferase from the bdelloid rotifer Adineta vaga. J.Biol.Chem., 299, 2023
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8S9O
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![BU of 8s9o by Molmil](/molmil-images/mine/8s9o) | DNA cytosine-N4 methyltransferase (residues 61-324) from the Bdelloid rotifer Adineta vaga - P1 crystal form | Descriptor: | 1,2-ETHANEDIOL, DNA cytosine-N4 methyltransferase, SINEFUNGIN | Authors: | Zhou, J, Horton, J.R, Cheng, X. | Deposit date: | 2023-03-29 | Release date: | 2023-08-02 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Biochemical and structural characterization of the first-discovered metazoan DNA cytosine-N4 methyltransferase from the bdelloid rotifer Adineta vaga. J.Biol.Chem., 299, 2023
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4PTG
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![BU of 4ptg by Molmil](/molmil-images/mine/4ptg) | Structure of a carboxamine compound (26) (2-{2-[(CYCLOPROPYLCARBONYL)AMINO]PYRIDIN-4-YL}-4-METHOXYPYRIMIDINE-5-CARBOXAMIDE) to GSK3b | Descriptor: | 2-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}-4-methoxypyrimidine-5-carboxamide, Glycogen synthase kinase-3 beta | Authors: | Lewis, H.A, Sivaprakasam, P, Kish, K, Pokross, M, Dubowchik, G.M. | Deposit date: | 2014-03-10 | Release date: | 2015-04-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.361 Å) | Cite: | Discovery of new acylaminopyridines as GSK-3 inhibitors by a structure guided in-depth exploration of chemical space around a pyrrolopyridinone core. Bioorg.Med.Chem.Lett., 25, 2015
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4RKW
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![BU of 4rkw by Molmil](/molmil-images/mine/4rkw) | Crystal structure of DJ-1 | Descriptor: | Protein DJ-1 | Authors: | Liddington, R.C. | Deposit date: | 2014-10-14 | Release date: | 2015-08-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Transnitrosylation from DJ-1 to PTEN attenuates neuronal cell death in parkinson's disease models. J.Neurosci., 34, 2014
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4RKY
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![BU of 4rky by Molmil](/molmil-images/mine/4rky) | Crystal structure of DJ-1 isoform X1 | Descriptor: | Protein DJ-1 | Authors: | Liddington, R.C. | Deposit date: | 2014-10-14 | Release date: | 2015-08-26 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Transnitrosylation from DJ-1 to PTEN attenuates neuronal cell death in parkinson's disease models. J.Neurosci., 34, 2014
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4OTQ
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![BU of 4otq by Molmil](/molmil-images/mine/4otq) | Crystal structure of BTK kinase domain complexed with 1-[5-[3-(7-tert-butyl-4-oxo-quinazolin-3-yl)-2-methyl-phenyl]-1-methyl-2-oxo-3-pyridyl]-3-methyl-urea | Descriptor: | 1-{5-[3-(7-tert-butyl-4-oxoquinazolin-3(4H)-yl)-2-methylphenyl]-1-methyl-2-oxo-1,2-dihydropyridin-3-yl}-3-methylurea, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | Authors: | Kuglstatter, A, Wong, A. | Deposit date: | 2014-02-14 | Release date: | 2014-05-14 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structure-Based Drug Design of RN486, a Potent and Selective Bruton's Tyrosine Kinase (BTK) Inhibitor, for the Treatment of Rheumatoid Arthritis. J.Med.Chem., 58, 2015
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4OT5
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![BU of 4ot5 by Molmil](/molmil-images/mine/4ot5) | Crystal structure of BTK kinase domain complexed with 4-tert-Butyl-N-(3-{8-[4-(4-methyl-piperazine-1-carbonyl)-phenylamino]-imidazo[1,2-a]pyrazin-6-yl}-phenyl)-benzamide | Descriptor: | 4-tert-butyl-N-{3-[8-({4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]phenyl}benzamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | Authors: | Kuglstatter, A, Wong, A. | Deposit date: | 2014-02-13 | Release date: | 2014-05-14 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structure-Based Drug Design of RN486, a Potent and Selective Bruton's Tyrosine Kinase (BTK) Inhibitor, for the Treatment of Rheumatoid Arthritis. J.Med.Chem., 58, 2015
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