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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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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7PIH
| Protein kinase A catalytic subunit in complex with PKI5-24 and EN093 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-[3-[[(3~{R})-3-azanylpyrrolidin-1-yl]methyl]phenyl]-4~{H}-isoquinolin-1-one, CHLORIDE ION, ... | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | Deposit date: | 2021-08-19 | Release date: | 2022-09-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.374 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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7PNS
| Protein kinase A catalytic subunit in complex with PKI5-24 and EN081 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-6-[5-[(dimethylamino)methyl]-2-fluoranyl-phenyl]-1H-indole-3-carbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | Deposit date: | 2021-09-07 | Release date: | 2022-09-21 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.855 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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6SKA
| Teneurin 2 in complex with Latrophilin 1 Lec-Olf domains | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Adhesion G protein-coupled receptor L1, ... | Authors: | Chu, A, Carrasquero, M.A, Lowe, E, Seiradake, E. | Deposit date: | 2019-08-15 | Release date: | 2020-02-12 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.86 Å) | Cite: | Structural Basis of Teneurin-Latrophilin Interaction in Repulsive Guidance of Migrating Neurons. Cell, 180, 2020
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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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2XXD
| HCV-JFH1 NS5B polymerase structure at 1.9 angstrom | Descriptor: | PHOSPHATE ION, RNA-DIRECTED RNA POLYMERASE | Authors: | Caillet-Saguy, C, Bressanelli, S. | Deposit date: | 2010-11-10 | Release date: | 2011-01-12 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.881 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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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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2NA4
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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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7R86
| Structure of mouse BAI1 (ADGRB1) in complex with mouse Nogo receptor (RTN4R) | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-AMINOBENZOIC ACID, ... | Authors: | Miao, Y, Jude, K.M, Garcia, K.C. | Deposit date: | 2021-06-26 | Release date: | 2021-11-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | RTN4/NoGo-receptor binding to BAI adhesion-GPCRs regulates neuronal development. Cell, 184, 2021
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7R85
| Structure of mouse Bai1 (ADGRB1) TSR3 domain | Descriptor: | Vasculostatin-120, alpha-D-mannopyranose, beta-D-glucopyranose-(1-3)-alpha-L-fucopyranose | Authors: | Miao, Y, Jude, K.M, Garcia, K.C. | Deposit date: | 2021-06-26 | Release date: | 2021-11-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | RTN4/NoGo-receptor binding to BAI adhesion-GPCRs regulates neuronal development. Cell, 184, 2021
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7R84
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