7END
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7EN9
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![BU of 7en9 by Molmil](/molmil-images/mine/7en9) | Crystal structure of SARS-CoV-2 3CLpro in complex with the non-covalent inhibitor WU-02 | Descriptor: | 3C-like proteinase, 5-bromanyl-~{N}-methyl-3-nitro-2-[(4~{R},5~{S})-2-(7-oxidanylisoquinolin-4-yl)carbonyl-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]benzamide | Authors: | Hou, N, Peng, C, Hu, Q. | Deposit date: | 2021-04-16 | Release date: | 2022-07-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Development of Highly Potent Noncovalent Inhibitors of SARS-CoV-2 3CLpro. Acs Cent.Sci., 9, 2023
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7EN8
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![BU of 7en8 by Molmil](/molmil-images/mine/7en8) | Crystal structure of SARS-CoV-2 3CLpro in complex with the non-covalent inhibitor WU-04 | Descriptor: | 3C-like proteinase, GLYCEROL, ~{N}-[(1~{S},2~{R})-2-[[4-bromanyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]isoquinoline-4-carboxamide | Authors: | Hou, N, Peng, C, Hu, Q. | Deposit date: | 2021-04-16 | Release date: | 2022-07-20 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Development of Highly Potent Noncovalent Inhibitors of SARS-CoV-2 3CLpro. Acs Cent.Sci., 9, 2023
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7ENE
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8AIJ
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![BU of 8aij by Molmil](/molmil-images/mine/8aij) | STRUCTURE OF THE LECB LECTIN FROM PSEUDOMONAS AERUGINOSA STRAIN PAO1 IN COMPLEX WITH N-(alpha-L-Fucopyranosyl)benzamide (6) | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Fucose-binding lectin PA-IIL, ... | Authors: | Meiers, J, Mala, P, Varrot, A, Siebs, E, Imberty, A, Titz, A. | Deposit date: | 2022-07-26 | Release date: | 2022-11-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Discovery of N -beta-l-Fucosyl Amides as High-Affinity Ligands for the Pseudomonas aeruginosa Lectin LecB. J.Med.Chem., 65, 2022
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7EOW
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8AIY
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![BU of 8aiy by Molmil](/molmil-images/mine/8aiy) | STRUCTURE OF THE LECB LECTIN FROM PSEUDOMONAS AERUGINOSA STRAIN PAO1 IN COMPLEX WITH N-(beta-L-Fucopyranosyl)-biphenyl-3-carboxamide (4i) | Descriptor: | CALCIUM ION, Fucose-binding lectin PA-IIL, N-(beta-L-Fucopyranosyl)-biphenyl-3-carboxamide, ... | Authors: | Meiers, J, Mala, P, Varrot, A, Siebs, E, Imberty, A, Titz, A. | Deposit date: | 2022-07-27 | Release date: | 2022-11-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Discovery of N -beta-l-Fucosyl Amides as High-Affinity Ligands for the Pseudomonas aeruginosa Lectin LecB. J.Med.Chem., 65, 2022
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7FAY
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![BU of 7fay by Molmil](/molmil-images/mine/7fay) | Crystal structure of SARS-CoV-2 main protease in complex with (R)-1a | Descriptor: | (2~{R})-~{N}-[(1~{R})-2-(~{tert}-butylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-~{N}-(4-~{tert}-butylphenyl)-2-oxidanyl-propanamide, 3C-like proteinase | Authors: | Zeng, R, Quan, B.X, Liu, X.L, Lei, J. | Deposit date: | 2021-07-08 | Release date: | 2021-07-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | An orally available M pro inhibitor is effective against wild-type SARS-CoV-2 and variants including Omicron. Nat Microbiol, 7, 2022
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7FAZ
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![BU of 7faz by Molmil](/molmil-images/mine/7faz) | Crystal structure of the SARS-CoV-2 main protease in complex with Y180 | Descriptor: | (2~{R})-~{N}-dibenzofuran-3-yl-~{N}-[(1~{R})-2-[[(1~{S})-1-(4-fluorophenyl)ethyl]amino]-2-oxidanylidene-1-pyridin-3-yl-ethyl]-2-oxidanyl-propanamide, 3C-like proteinase, SODIUM ION | Authors: | Zeng, R, Quan, B.X, Liu, X.L, Lei, J. | Deposit date: | 2021-07-08 | Release date: | 2021-07-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | An orally available M pro inhibitor is effective against wild-type SARS-CoV-2 and variants including Omicron. Nat Microbiol, 7, 2022
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8AT5
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![BU of 8at5 by Molmil](/molmil-images/mine/8at5) | native Coxsackievirus A9 | Descriptor: | Capsid protein VP1, Capsid protein VP2, Capsid protein VP3, ... | Authors: | Domanska, A, Plavec, Z, Ruokolainen, V, Marjomaki, V.S, Butcher, S.J. | Deposit date: | 2022-08-22 | Release date: | 2022-11-16 | Last modified: | 2023-02-01 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structural Studies Reveal that Endosomal Cations Promote Formation of Infectious Coxsackievirus A9 A-Particles, Facilitating RNA and VP4 Release. J.Virol., 96, 2022
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2IJO
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![BU of 2ijo by Molmil](/molmil-images/mine/2ijo) | Crystal Structure of the West Nile virus NS2B-NS3 protease complexed with bovine pancreatic trypsin inhibitor | Descriptor: | Pancreatic trypsin inhibitor, Polyprotein | Authors: | Aleshin, A.E, Shiryaev, S.A, Strongin, A.Y, Liddington, R.C. | Deposit date: | 2006-09-29 | Release date: | 2007-05-15 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural evidence for regulation and specificity of flaviviral proteases and evolution of the Flaviviridae fold. Protein Sci., 16, 2007
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2BWI
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![BU of 2bwi by Molmil](/molmil-images/mine/2bwi) | Atomic Resolution Structure of Nitrite -soaked Achromobacter cycloclastes Cu Nitrite Reductase | Descriptor: | ACETATE ION, COPPER (II) ION, COPPER-CONTAINING NITRITE REDUCTASE, ... | Authors: | Antonyuk, S.V, Strange, R.W, Sawers, G, Eady, R.R, Hasnain, S.S. | Deposit date: | 2005-07-14 | Release date: | 2005-08-17 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Atomic Resolution Structures of Resting-State, Substrate- and Product-Complexed Cu-Nitrite Reductase Provide Insight Into Catalytic Mechanism Proc.Natl.Acad.Sci.USA, 102, 2005
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7O0C
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![BU of 7o0c by Molmil](/molmil-images/mine/7o0c) | Human phosphomannomutase 2 (PMM2) wild-type in apo state | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Phosphomannomutase 2, ... | Authors: | Ramon-Maiques, S, Briso-Montiano, A, Del Cano-Ochoa, F, Vilas, A, Perez, B, Rubio, V. | Deposit date: | 2021-03-26 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Insight on molecular pathogenesis and pharmacochaperoning potential in phosphomannomutase 2 deficiency, provided by novel human phosphomannomutase 2 structures. J Inherit Metab Dis, 45, 2022
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7O4G
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![BU of 7o4g by Molmil](/molmil-images/mine/7o4g) | Human phosphomannomutase 2 (PMM2) wild-type soaked with the activator glucose 1,6-bisphosphate | Descriptor: | 1,6-di-O-phosphono-alpha-D-glucopyranose, CHLORIDE ION, GLYCEROL, ... | Authors: | Ramon-Maiques, S, Briso-Montiano, A, Del Cano-Ochoa, F, Vilas, A, Perez, B, Rubio, V. | Deposit date: | 2021-04-06 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Insight on molecular pathogenesis and pharmacochaperoning potential in phosphomannomutase 2 deficiency, provided by novel human phosphomannomutase 2 structures. J Inherit Metab Dis, 45, 2022
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7O1B
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![BU of 7o1b by Molmil](/molmil-images/mine/7o1b) | Human phosphomannomutase 2 (PMM2) wild-type co-crystallized with the activator glucose 1,6-bisphosphate | Descriptor: | 1,6-di-O-phosphono-alpha-D-glucopyranose, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Ramon-Maiques, S, Briso-Montiano, A, Del Cano-Ochoa, F, Vilas, A, Perez, B, Rubio, V. | Deposit date: | 2021-03-29 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.08 Å) | Cite: | Insight on molecular pathogenesis and pharmacochaperoning potential in phosphomannomutase 2 deficiency, provided by novel human phosphomannomutase 2 structures. J Inherit Metab Dis, 45, 2022
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7O5Z
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![BU of 7o5z by Molmil](/molmil-images/mine/7o5z) | Human phosphomannomutase 2 (PMM2) with mutation T237M in apo state | Descriptor: | CHLORIDE ION, GLYCEROL, MAGNESIUM ION, ... | Authors: | Ramon-Maiques, S, Briso-Montiano, A, Del Cano-Ochoa, F, Vilas, A, Perez, B, Rubio, V. | Deposit date: | 2021-04-09 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Insight on molecular pathogenesis and pharmacochaperoning potential in phosphomannomutase 2 deficiency, provided by novel human phosphomannomutase 2 structures. J Inherit Metab Dis, 45, 2022
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7O58
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![BU of 7o58 by Molmil](/molmil-images/mine/7o58) | Human phosphomannomutase 2 (PMM2) with mutation T237M in complex with the activator glucose 1,6-bisphosphate | Descriptor: | 1,6-di-O-phosphono-alpha-D-glucopyranose, CHLORIDE ION, GLYCEROL, ... | Authors: | Ramon-Maiques, S, Briso-Montiano, A, Del Cano-Ochoa, F, Vilas, A, Perez, B, Rubio, V. | Deposit date: | 2021-04-08 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Insight on molecular pathogenesis and pharmacochaperoning potential in phosphomannomutase 2 deficiency, provided by novel human phosphomannomutase 2 structures. J Inherit Metab Dis, 45, 2022
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192D
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![BU of 192d by Molmil](/molmil-images/mine/192d) | RECOMBINATION-LIKE STRUCTURE OF D(CCGCGG) | Descriptor: | DNA (5'-D(*CP*CP*GP*CP*GP*G)-3'), SODIUM ION | Authors: | Malinina, L, Urpi, L, Salas, X, Huynh-Dinh, T, Subirana, J.A. | Deposit date: | 1994-09-22 | Release date: | 1995-02-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Recombination-like structure of d(CCGCGG). J.Mol.Biol., 243, 1994
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1UAW
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![BU of 1uaw by Molmil](/molmil-images/mine/1uaw) | Solution structure of the N-terminal RNA-binding domain of mouse Musashi1 | Descriptor: | mouse-musashi-1 | Authors: | Miyanoiri, Y, Kobayashi, H, Watanabe, M, Ikeda, T, Nagata, T, Okano, H, Uesugi, S, Katahira, M. | Deposit date: | 2003-03-24 | Release date: | 2004-03-24 | Last modified: | 2023-12-27 | Method: | SOLUTION NMR | Cite: | Origin of higher affinity to RNA of the N-terminal RNA-binding domain than that of the C-terminal one of a mouse neural protein, musashi1, as revealed by comparison of their structures, modes of interaction, surface electrostatic potentials, and backbone dynamics J.Biol.Chem., 278, 2003
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1UDT
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![BU of 1udt by Molmil](/molmil-images/mine/1udt) | Crystal structure of Human Phosphodiesterase 5 complexed with Sildenafil(Viagra) | Descriptor: | 5-{2-ETHOXY-5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-1-METHYL-3-PROPYL-1H,6H,7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE, MAGNESIUM ION, ZINC ION, ... | Authors: | Sung, B.-J, Lee, J.I, Heo, Y.-S, Kim, J.H, Moon, J, Yoon, J.M, Hyun, Y.-L, Kim, E, Eum, S.J, Lee, T.G, Cho, J.M, Park, S.-Y, Lee, J.-O, Jeon, Y.H, Hwang, K.Y, Ro, S. | Deposit date: | 2003-05-06 | Release date: | 2004-05-11 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of the catalytic domain of human phosphodiesterase 5 with bound drug molecules Nature, 425, 2003
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2IG9
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![BU of 2ig9 by Molmil](/molmil-images/mine/2ig9) | Structure of a full-length Homoprotocatechuate 2,3-Dioxygenase from B. fuscum in a new spacegroup. | Descriptor: | CALCIUM ION, CHLORIDE ION, FE (II) ION, ... | Authors: | Kovaleva, E.G, Lipscomb, J.D. | Deposit date: | 2006-09-22 | Release date: | 2007-04-24 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structures of Fe2+ dioxygenase superoxo, alkylperoxo, and bound product intermediates Science, 316, 2007
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2YBM
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5K0C
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![BU of 5k0c by Molmil](/molmil-images/mine/5k0c) | Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole | Descriptor: | 1,2-ETHANEDIOL, 2,4-dimethyl-5-[3-(2-phenylpropan-2-yl)-1H-pyrazol-5-yl]-1,3-thiazole, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | Authors: | Ehler, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | Deposit date: | 2016-05-17 | Release date: | 2016-09-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J. Med. Chem., 59, 2016
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5K0G
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![BU of 5k0g by Molmil](/molmil-images/mine/5k0g) | Crystal Structure of COMT in complex with 4-[5-[1-(4-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-1,3-dimethylpyrazole | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 5-[(1S)-1-(4-methoxyphenyl)ethyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole, Catechol O-methyltransferase, ... | Authors: | Ehler, A, rodriguez-Sarmiento, R.M, Rudolph, M.G. | Deposit date: | 2016-05-17 | Release date: | 2016-09-07 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket. J. Med. Chem., 59, 2016
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5K0S
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