4ZX9
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5WJI
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![BU of 5wji by Molmil](/molmil-images/mine/5wji) | Crystal structure of the F61S mutant of HsNUDT16 | Descriptor: | ACETIC ACID, CHLORIDE ION, SULFATE ION, ... | Authors: | Thirawatananond, P, Gabelli, S.B. | Deposit date: | 2017-07-23 | Release date: | 2018-10-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural analyses of NudT16-ADP-ribose complexes direct rational design of mutants with improved processing of poly(ADP-ribosyl)ated proteins. Sci Rep, 9, 2019
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7PQV
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![BU of 7pqv by Molmil](/molmil-images/mine/7pqv) | MEK1 IN COMPLEX WITH COMPOUND 7 | Descriptor: | 8-(2-chloranyl-4-methoxy-phenyl)-7-fluoranyl-1-piperidin-4-yl-imidazo[4,5-c]quinoline, CALCIUM ION, Dual specificity mitogen-activated protein kinase kinase 1, ... | Authors: | Moebitz, H. | Deposit date: | 2021-09-20 | Release date: | 2022-03-16 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Discovery of MAP855, an Efficacious and Selective MEK1/2 Inhibitor with an ATP-Competitive Mode of Action. J.Med.Chem., 65, 2022
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1PVD
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1PYD
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8EUA
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![BU of 8eua by Molmil](/molmil-images/mine/8eua) | Structure of SARS-CoV2 PLpro bound to a covalent inhibitor | Descriptor: | Papain-like protease nsp3, SULFATE ION, ZINC ION, ... | Authors: | Mathews, I.I, Pokhrel, S, Wakatsuki, S. | Deposit date: | 2022-10-18 | Release date: | 2023-04-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Potent and selective covalent inhibition of the papain-like protease from SARS-CoV-2. Nat Commun, 14, 2023
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8BGF
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8DL9
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8DLB
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![BU of 8dlb by Molmil](/molmil-images/mine/8dlb) | Room temperature X-ray structure of SARS-CoV-2 main protease in complex with compound Z2799209083 | Descriptor: | 1-[(5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one, 3C-like proteinase | Authors: | Kovalevsky, A.Y, Coates, L, Kneller, D.W. | Deposit date: | 2022-07-07 | Release date: | 2023-05-17 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2. J.Chem.Inf.Model., 63, 2023
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8DMD
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6V2F
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![BU of 6v2f by Molmil](/molmil-images/mine/6v2f) | Crystal structure of the HIV capsid hexamer bound to the small molecule long-acting inhibitor, GS-6207 | Descriptor: | HIV-1 capsid, N-[(1S)-1-(3-{4-chloro-3-[(methylsulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-methyl-3-(methylsulfonyl)but-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide | Authors: | Appleby, T.C, Link, J.O, Yant, S.R, Villasenor, A.G, Somoza, J.R, Hu, E.Y, Schroeder, S.D, Cihlar, T. | Deposit date: | 2019-11-22 | Release date: | 2020-07-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Clinical targeting of HIV capsid protein with a long-acting small molecule. Nature, 584, 2020
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8SVF
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![BU of 8svf by Molmil](/molmil-images/mine/8svf) | BAP1/ASXL1 bound to the H2AK119Ub Nucleosome | Descriptor: | DNA/RNA (187-MER), DNA/RNA (327-MER), Histone H2A type 1, ... | Authors: | Thomas, J.F, Valencia-Sanchez, M.I, Armache, K.-J. | Deposit date: | 2023-05-16 | Release date: | 2023-08-30 | Last modified: | 2024-02-14 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structural basis of histone H2A lysine 119 deubiquitination by Polycomb repressive deubiquitinase BAP1/ASXL1. Sci Adv, 9, 2023
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7SI9
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![BU of 7si9 by Molmil](/molmil-images/mine/7si9) | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with PF-07321332 | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2021-10-12 | Release date: | 2021-10-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease Nat Commun, 13, 2022
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6VND
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![BU of 6vnd by Molmil](/molmil-images/mine/6vnd) | Quaternary Complex of human dihydroorotate dehydrogenase (DHODH) with flavin mononucleotide (FMN), orotic acid and AG-636 | Descriptor: | 1-methyl-5-(2'-methyl[1,1'-biphenyl]-4-yl)-1H-benzotriazole-7-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | Authors: | Padyana, A, Jin, L. | Deposit date: | 2020-01-29 | Release date: | 2020-11-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Selective Vulnerability to Pyrimidine Starvation in Hematologic Malignancies Revealed by AG-636, a Novel Clinical-Stage Inhibitor of Dihydroorotate Dehydrogenase. Mol.Cancer Ther., 19, 2020
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7TEH
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![BU of 7teh by Molmil](/molmil-images/mine/7teh) | Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-2 | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2022-01-05 | Release date: | 2022-03-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease Nat Commun, 13, 2022
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7TFR
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![BU of 7tfr by Molmil](/molmil-images/mine/7tfr) | Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with NBH-2 | Descriptor: | (1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2022-01-07 | Release date: | 2022-03-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease Nat Commun, 13, 2022
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7TDU
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![BU of 7tdu by Molmil](/molmil-images/mine/7tdu) | Joint X-ray/neutron structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-1 | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxo(1-~2~H)pyrrolidin-3-yl]propan-2-yl}-3-{N-[tert-butyl(~2~H)carbamoyl]-3-methyl-L-(N-~2~H)valyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-(~2~H)carboxamide, 3C-like proteinase | Authors: | Kovalevsky, A, Kneller, D.W, Coates, L. | Deposit date: | 2022-01-03 | Release date: | 2022-03-02 | Last modified: | 2024-04-03 | Method: | NEUTRON DIFFRACTION (1.85 Å), X-RAY DIFFRACTION | Cite: | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease Nat Commun, 13, 2022
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1GGQ
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4NCG
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![BU of 4ncg by Molmil](/molmil-images/mine/4ncg) | Discovery of Doravirine, an orally bioavailable non-nucleoside reverse transcriptase inhibitor potent against a wide range of resistant mutant HIV viruses | Descriptor: | 3-chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl}oxy)benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | Authors: | Yan, Y. | Deposit date: | 2013-10-24 | Release date: | 2014-02-12 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Discovery of MK-1439, an orally bioavailable non-nucleoside reverse transcriptase inhibitor potent against a wide range of resistant mutant HIV viruses. Bioorg.Med.Chem.Lett., 24, 2014
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1BJR
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![BU of 1bjr by Molmil](/molmil-images/mine/1bjr) | COMPLEX FORMED BETWEEN PROTEOLYTICALLY GENERATED LACTOFERRIN FRAGMENT AND PROTEINASE K | Descriptor: | CALCIUM ION, LACTOFERRIN, PROTEINASE K | Authors: | Singh, T.P, Sharma, S, Karthikeyan, S, Betzel, C, Bhatia, K.L. | Deposit date: | 1998-06-27 | Release date: | 1998-11-04 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Crystal structure of a complex formed between proteolytically-generated lactoferrin fragment and proteinase K. Proteins, 33, 1998
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6U7N
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![BU of 6u7n by Molmil](/molmil-images/mine/6u7n) | Crystal structure of neurotrimin (NTM) | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Neurotrimin, ... | Authors: | Machius, M, Venkannagari, H, Misra, A, Rudenko, G, Rush, S. | Deposit date: | 2019-09-03 | Release date: | 2020-08-12 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.321 Å) | Cite: | Highly Conserved Molecular Features in IgLONs Contrast Their Distinct Structural and Biological Outcomes. J.Mol.Biol., 432, 2020
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2NM1
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![BU of 2nm1 by Molmil](/molmil-images/mine/2nm1) | Structure of BoNT/B in complex with its protein receptor | Descriptor: | Botulinum neurotoxin type B, Synaptotagmin-2 | Authors: | Jin, R, Rummel, A, Binz, T, Brunger, A.T. | Deposit date: | 2006-10-20 | Release date: | 2006-12-19 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Botulinum neurotoxin B recognizes its protein receptor with high affinity and specificity. Nature, 444, 2006
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8RVE
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![BU of 8rve by Molmil](/molmil-images/mine/8rve) | Vimentin intermediate filament | Descriptor: | Vimentin | Authors: | Eibauer, M, Medalia, O. | Deposit date: | 2024-02-01 | Release date: | 2024-04-10 | Last modified: | 2024-07-03 | Method: | ELECTRON MICROSCOPY (7.2 Å) | Cite: | Vimentin filaments integrate low-complexity domains in a complex helical structure. Nat.Struct.Mol.Biol., 31, 2024
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1KHI
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![BU of 1khi by Molmil](/molmil-images/mine/1khi) | CRYSTAL STRUCTURE OF HEX1 | Descriptor: | Hex1 | Authors: | Yuan, P, Swaminathan, K. | Deposit date: | 2001-11-30 | Release date: | 2002-11-30 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | A HEX-1 crystal lattice required for Woronin body function in Neurospora crassa NAT.STRUCT.BIOL., 10, 2003
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8TU6
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![BU of 8tu6 by Molmil](/molmil-images/mine/8tu6) | CryoEM structure of PI3Kalpha | Descriptor: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Valverde, R, Shi, H, Holliday, M. | Deposit date: | 2023-08-15 | Release date: | 2023-11-15 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (3.12 Å) | Cite: | Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
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