4JZ1
 
 | | Crystal Structure of Matriptase in complex with Inhibitor | | Descriptor: | 4,4'-[(3-{[(4-fluorophenyl)sulfonyl]amino}pyridine-2,6-diyl)bis(oxy)]dibenzenecarboximidamide, Suppressor of tumorigenicity 14 protein | | Authors: | Subramanya, H.S, Ravi, B.C, Ashok, K.N, Chakshusmathi, G, Ramesh, K.S. | | Deposit date: | 2013-04-02 | | Release date: | 2014-02-26 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of Pyridyl Bis(oxy)dibenzimidamide Derivatives as Selective Matriptase Inhibitors
ACS MED.CHEM.LETT., 4, 2013
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4JYT
 | | Crystal Structure of Matriptase in complex with Inhibitor | | Descriptor: | 4,4'-[{3-[(naphthalen-2-ylsulfonyl)amino]pyridine-2,6-diyl}bis(oxy)]dibenzenecarboximidamide, Suppressor of tumorigenicity 14 protein | | Authors: | Subramanya, H.S, Ravi, B.C, Ashok, K.N, Chakshusmathi, G, Ramesh, K.S. | | Deposit date: | 2013-04-01 | | Release date: | 2014-03-19 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Pyridyl Bis(oxy)dibenzimidamide Derivatives as Selective Matriptase Inhibitors
ACS MED.CHEM.LETT., 4, 2013
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4JZI
 | | Crystal Structure of Matriptase in complex with Inhibitor". | | Descriptor: | N-(trans-4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-4-carboxamide, Suppressor of tumorigenicity 14 protein | | Authors: | Subramanya, H.S, Chandra, R.B, Ashok, K.N, Chakshusmathi, G, Ramesh, K.S. | | Deposit date: | 2013-04-03 | | Release date: | 2014-02-26 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Pyridyl Bis(oxy)dibenzimidamide Derivatives as Selective Matriptase Inhibitors
ACS MED.CHEM.LETT., 4, 2013
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3N57
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8A36
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8A33
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8A37
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6DGT
 | | Selective PI3K beta inhibitor bound to PI3K delta | | Descriptor: | 4-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-4-(4H-1,2,4-triazol-3-yl)-1H-benzimidazol-6-yl]-3-fluoropyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Somoza, J, Villasenor, A, McGrath, M. | | Deposit date: | 2018-05-18 | | Release date: | 2018-08-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.601 Å) | | Cite: | Atropisomerism by Design: Discovery of a Selective and Stable Phosphoinositide 3-Kinase (PI3K) beta Inhibitor.
J. Med. Chem., 61, 2018
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4WZV
 | | Crystal structure of a hydroxamate based inhibitor EN140 in complex with the MMP-9 catalytic domain | | Descriptor: | (2R)-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-hydroxy-2-{[(4'-methoxybiphenyl-4-yl)sulfonyl](propan-2-yloxy)amino}butanamide, 1,2-ETHANEDIOL, AZIDE ION, ... | | Authors: | Stura, E.A, Vera, L, Cassar-Lajeunesse, E, Nuti, E, Dive, V, Rossello, A. | | Deposit date: | 2014-11-20 | | Release date: | 2015-08-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | N-O-Isopropyl Sulfonamido-Based Hydroxamates as Matrix Metalloproteinase Inhibitors: Hit Selection and in Vivo Antiangiogenic Activity.
J.Med.Chem., 58, 2015
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4XCT
 | | Crystal structure of a hydroxamate based inhibitor ARP101 (EN73) in complex with the MMP-9 catalytic domain. | | Descriptor: | (2S,3S)-butane-2,3-diol, (2~{R})-3-methyl-~{N}-oxidanylidene-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxy-amino]butanamide, 1,2-ETHANEDIOL, ... | | Authors: | Stura, E.A, Tepshi, L, Nuti, E, Dive, V, Cassar-Lajeunesse, E, Vera, L, Rossello, A. | | Deposit date: | 2014-12-18 | | Release date: | 2015-04-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | N-O-Isopropyl Sulfonamido-Based Hydroxamates as Matrix Metalloproteinase Inhibitors: Hit Selection and in Vivo Antiangiogenic Activity.
J.Med.Chem., 58, 2015
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5F2E
 | | Crystal Structure of small molecule ARS-853 covalently bound to K-Ras G12C | | Descriptor: | 1-[3-[4-[2-[[4-chloranyl-5-(1-methylcyclopropyl)-2-oxidanyl-phenyl]amino]ethanoyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one, GLYCEROL, GLYCINE, ... | | Authors: | Patricelli, M.P, Janes, M.R, Li, L.-S, Hansen, R, Peters, U, Kessler, L.V, Chen, Y, Kucharski, J.M, Feng, J, Ely, T, Chen, J.H, Firdaus, S.J, Babbar, A, Ren, P, Liu, Y. | | Deposit date: | 2015-12-01 | | Release date: | 2016-01-13 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Selective Inhibition of Oncogenic KRAS Output with Small Molecules Targeting the Inactive State.
Cancer Discov, 6, 2016
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5NJV
 | | Flavivirus NS5 domain | | Descriptor: | CHLORIDE ION, NS5, S-ADENOSYLMETHIONINE | | Authors: | Talapatra, S.K, Chatrin, C, Kozielski, F. | | Deposit date: | 2017-03-29 | | Release date: | 2018-01-24 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The structure of the binary methyltransferase-SAH complex from Zika virus reveals a novel conformation for the mechanism of mRNA capping.
Oncotarget, 9, 2018
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5NJU
 | | Flavivirus NS5 domain | | Descriptor: | Genome polyprotein, MAGNESIUM ION, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Talapatra, S.K, Chatrin, C, Kozielski, F. | | Deposit date: | 2017-03-29 | | Release date: | 2018-01-24 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The structure of the binary methyltransferase-SAH complex from Zika virus reveals a novel conformation for the mechanism of mRNA capping.
Oncotarget, 9, 2018
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5AKT
 | | Transthyretin binding heterogeneity and anti-amyloidogenic activity of natural polyphenols and their metabolites: resveratrol-4'-O- glucuronide | | Descriptor: | Resveratrol-4'-O-glucuronide, SULFATE ION, TRANSTHYRETIN | | Authors: | Florio, P, Folli, C, Cianci, M, Del Rio, D, Zanotti, G, Berni, R. | | Deposit date: | 2015-03-05 | | Release date: | 2015-10-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Transthyretin Binding Heterogeneity and Anti-Amyloidogenic Activity of Natural Polyphenols and Their Metabolites
J.Biol.Chem., 290, 2015
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2NZ8
 | | N-terminal DHPH cassette of Trio in complex with nucleotide-free Rac1 | | Descriptor: | ras-related C3 botulinum toxin substrate 1 isoform Rac1, triple functional domain protein | | Authors: | Chhatriwala, M.K, Betts, L, Worthylake, D.K, Sondek, J. | | Deposit date: | 2006-11-22 | | Release date: | 2007-04-10 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The DH and PH Domains of Trio Coordinately Engage Rho GTPases for their Efficient Activation
J.Mol.Biol., 368, 2007
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9BPF
 | | Crystal structure of main protease of SARS-CoV-2 complexed with inhibitor | | Descriptor: | 3C-like proteinase nsp5, N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-L-prolinamide | | Authors: | Chen, P, Arutyunova, E, Lemieux, M.J. | | Deposit date: | 2024-05-07 | | Release date: | 2024-08-07 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A Structural Comparison of Oral SARS-CoV-2 Drug Candidate Ibuzatrelvir Complexed with the Main Protease (M pro ) of SARS-CoV-2 and MERS-CoV.
Jacs Au, 4, 2024
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9BOO
 | | Crystal structure of MERS-CoV Nsp5 in complex with PF-07817883 | | Descriptor: | 3C-like proteinase nsp5, N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-L-prolinamide | | Authors: | Chen, P, Arutyunova, E, Lemieux, M.J. | | Deposit date: | 2024-05-05 | | Release date: | 2024-08-07 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A Structural Comparison of Oral SARS-CoV-2 Drug Candidate Ibuzatrelvir Complexed with the Main Protease (M pro ) of SARS-CoV-2 and MERS-CoV.
Jacs Au, 4, 2024
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6Z5L
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5MGX
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5WCO
 | | Matrix Protein (M1) of Infectious Salmon Anaemia Virus | | Descriptor: | NS2 | | Authors: | Zhang, W, Zheng, W, Toh, Y, Betancourt, M.A, Tu, J, Fan, Y, Vakharia, V, Liu, J, McNew, J.A, Jin, M, Tao, Y.J. | | Deposit date: | 2017-07-01 | | Release date: | 2017-08-16 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.604 Å) | | Cite: | Crystal structure of an orthomyxovirus matrix protein reveals mechanisms for self-polymerization and membrane association.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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8A52
 | | Crystal structure of a chimeric LOV-Histidine kinase SB2F1 (asymmetrical variant, trigonal form with long c-axis) | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, FLAVIN MONONUCLEOTIDE, Putative Sensory box protein,Putative Sensory box protein,Sensor protein FixL | | Authors: | Batra-Safferling, R, Arinkin, V, Granzin, J. | | Deposit date: | 2022-06-14 | | Release date: | 2023-12-27 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.461 Å) | | Cite: | Crystal structure of a chimeric LOV-Histidine kinase SB2F1 (asymmetrical variant, trigonal form with long c axis)
To Be Published
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8A7F
 | | Crystal structure of a chimeric LOV-Histidine kinase SB2F1-I66R mutant (asymmetrical variant, trigonal form with long c axis) | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, FLAVIN MONONUCLEOTIDE, Putative Sensory box protein,Sensor protein FixL | | Authors: | Batra-Safferling, R, Arinkin, V, Granzin, J. | | Deposit date: | 2022-06-21 | | Release date: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Crystal structure of a chimeric LOV-Histidine kinase SB2F1-I66R mutant (asymmetrical variant, trigonal form with long c axis)
To Be Published
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8CVD
 | | Structure of Hyoscyamine 6-beta Hydroxylase in complex with iron, succinate, and scopolamine | | Descriptor: | (1R,2R,4S,5S,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate, 1,2-ETHANEDIOL, FE (II) ION, ... | | Authors: | Wenger, E.S, Boal, A.K, Bollinger, J.M, Krebs, C. | | Deposit date: | 2022-05-18 | | Release date: | 2023-11-22 | | Last modified: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (1.717 Å) | | Cite: | Optimized Substrate Positioning Enables Switches in the C-H Cleavage Site and Reaction Outcome in the Hydroxylation-Epoxidation Sequence Catalyzed by Hyoscyamine 6 beta-Hydroxylase.
J.Am.Chem.Soc., 146, 2024
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4YEB
 | | Structural characterization of a synaptic adhesion complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Fibronectin leucine rich transmembrane protein 3, ... | | Authors: | Ranaivoson, F.M, Liu, Q, Martini, F, Bergami, F, von Daake, S, Li, S, Lee, D, Demeler, B, Hendrickson, W.A, Comoletti, D. | | Deposit date: | 2015-02-23 | | Release date: | 2015-08-19 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.19 Å) | | Cite: | Structural and Mechanistic Insights into the Latrophilin3-FLRT3 Complex that Mediates Glutamatergic Synapse Development.
Structure, 23, 2015
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5UWK
 | | Matrix metalloproteinase-13 complexed with selective inhibitor compound (S)-10a | | Descriptor: | (S)-3-methyl-2-(4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-ylsulfonamido)butanoic acid, CALCIUM ION, Collagenase 3, ... | | Authors: | Taylor, A.B, Cao, X, Hart, P.J. | | Deposit date: | 2017-02-21 | | Release date: | 2017-07-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Based Design and Synthesis of Potent and Selective Matrix Metalloproteinase 13 Inhibitors.
J. Med. Chem., 60, 2017
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