5F3F
 
 | | Crystal structure of para-biphenyl-2-methyl-3'-methyl amide mannoside bound to FimH lectin domain | | Descriptor: | 3-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-phenyl]-~{N}-methyl-benzamide, Protein FimH | | Authors: | Klein, R.D, Hultgren, S.J. | | Deposit date: | 2015-12-02 | | Release date: | 2016-12-07 | | Last modified: | 2024-01-03 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Antivirulence C-Mannosides as Antibiotic-Sparing, Oral Therapeutics for Urinary Tract Infections.
J.Med.Chem., 59, 2016
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2XYM
 | | HCV-JFH1 NS5B T385A mutant | | Descriptor: | PHOSPHATE ION, RNA-DIRECTED RNA POLYMERASE | | Authors: | Simister, P.C, Caillet-Saguy, C, Bressanelli, S. | | Deposit date: | 2010-11-18 | | Release date: | 2011-01-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.774 Å) | | Cite: | A Comprehensive Structure-Function Comparison of Hepatitis C Virus Strains Jfh1 and J6 Polymerases Reveals a Key Residue Stimulating Replication in Cell Culture Across Genotypes.
J.Virol., 85, 2011
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2XWH
 | | HCV-J6 NS5B polymerase structure at 1.8 Angstrom | | Descriptor: | DI(HYDROXYETHYL)ETHER, POLYETHYLENE GLYCOL (N=34), RNA DEPENDENT RNA POLYMERASE | | Authors: | Scrima, N, Bressanelli, S. | | Deposit date: | 2010-11-03 | | Release date: | 2011-01-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A Comprehensive Structure-Function Comparison of Hepatitis C Virus Strains Jfh1 and J6 Polymerases Reveals a Key Residue Stimulating Replication in Cell Culture Across Genotypes.
J.Virol., 85, 2011
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7PIF
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN086 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-[3-[4-(aminomethyl)oxan-4-yl]phenyl]-2-azanyl-benzenecarbonitrile, CHLORIDE ION, ... | | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | Deposit date: | 2021-08-19 | | Release date: | 2022-09-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.395 Å) | | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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7PIG
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN088 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-azanyl-2-chloranyl-3-[(Z)-piperidin-3-ylidenemethyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | Deposit date: | 2021-08-19 | | Release date: | 2022-09-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.553 Å) | | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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7PIE
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN068 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-5-[3-[(2R)-morpholin-2-yl]phenyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | Deposit date: | 2021-08-19 | | Release date: | 2022-09-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.427 Å) | | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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7PID
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN060 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-5-[3-[(3R)-morpholin-3-yl]phenyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | Deposit date: | 2021-08-19 | | Release date: | 2022-09-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.496 Å) | | Cite: | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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7S25
 | | ROCK1 IN COMPLEX WITH LIGAND G4998 | | Descriptor: | 2-[3-(methoxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]acetamide, CHLORIDE ION, Rho-associated protein kinase 1 | | Authors: | Ganichkin, O, Harris, S.F, Steinbacher, S. | | Deposit date: | 2021-09-03 | | Release date: | 2022-10-05 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.337 Å) | | Cite: | Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors.
Nat Commun, 13, 2022
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7S26
 | | ROCK1 IN COMPLEX WITH LIGAND G5018 | | Descriptor: | 2-[methyl(phenyl)amino]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydropyridin-1(2H)-yl]ethan-1-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Rho-associated protein kinase 1 | | Authors: | Ganichkin, O, Harris, S.F, Steinbacher, S. | | Deposit date: | 2021-09-03 | | Release date: | 2022-10-05 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.744 Å) | | Cite: | Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors.
Nat Commun, 13, 2022
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2NA4
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5F2F
 | | Crystal structure of para-biphenyl-2-methyl-3', 5' di-methyl amide mannoside bound to FimH lectin domain | | Descriptor: | 5-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-phenyl]-~{N}1,~{N}3-dimethyl-benzene-1,3-dicarboxamide, GLYCEROL, Protein FimH | | Authors: | Kalas, V, Hultgren, S.J. | | Deposit date: | 2015-12-01 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.665 Å) | | Cite: | Antivirulence Isoquinolone Mannosides: Optimization of the Biaryl Aglycone for FimH Lectin Binding Affinity and Efficacy in the Treatment of Chronic UTI.
Chemmedchem, 11, 2016
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3I5K
 | | Crystal structure of the NS5B polymerase from Hepatitis C Virus (HCV) strain JFH1 | | Descriptor: | PHOSPHATE ION, RNA-directed RNA polymerase | | Authors: | Simister, P.C, Schmitt, M, Lohmann, V, Bressanelli, S. | | Deposit date: | 2009-07-05 | | Release date: | 2009-09-22 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural and functional analysis of hepatitis C virus strain JFH1 polymerase
J.Virol., 83, 2009
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