7R53
 
 | | Crystal structure of human TLR8 in complex with Compound 15 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-cyclopropyl-6-(2,6-dimethylpyridin-4-yl)-~{N}-[(3~{R},4~{R})-3-fluoranylpiperidin-4-yl]-1~{H}-indazol-3-amine, Toll-like receptor 8, ... | | Authors: | Faller, M, Zink, F. | | Deposit date: | 2022-02-10 | | Release date: | 2022-03-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.121 Å) | | Cite: | Structure-Based Optimization of a Fragment-like TLR8 Binding Screening Hit to an In Vivo Efficacious TLR7/8 Antagonist.
Acs Med.Chem.Lett., 13, 2022
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7R52
 | | Crystal structure of human TLR8 in complex with Compound 2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-methoxy-6-pyridin-4-yl-1~{H}-indole, Toll-like receptor 8, ... | | Authors: | Faller, M, Zink, F. | | Deposit date: | 2022-02-10 | | Release date: | 2022-03-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.943 Å) | | Cite: | Structure-Based Optimization of a Fragment-like TLR8 Binding Screening Hit to an In Vivo Efficacious TLR7/8 Antagonist.
Acs Med.Chem.Lett., 13, 2022
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7ZO1
 | | SpCas9 bound to CD34 off-target9 DNA substrate | | Descriptor: | CD34 off-target9 DNA non-target strand, CD34 off-target9 DNA target strand, CD34 sgRNA, ... | | Authors: | Pacesa, M, Jinek, M. | | Deposit date: | 2022-04-23 | | Release date: | 2022-10-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural basis for Cas9 off-target activity.
Cell, 185, 2022
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6GS4
 | | Crystal structure of peptide transporter DtpA-nanobody in complex with valganciclovir | | Descriptor: | DODECYL-BETA-D-MALTOSIDE, Dipeptide and tripeptide permease A, [(2~{S})-2-[(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)methoxy]-3-oxidanyl-propyl] (2~{S})-2-azanyl-3-methyl-butanoate, ... | | Authors: | Ural-Blimke, Y, Flayhan, A, Quistgaard, E.M, Loew, C. | | Deposit date: | 2018-06-13 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.645 Å) | | Cite: | Structure of Prototypic Peptide Transporter DtpA from E. coli in Complex with Valganciclovir Provides Insights into Drug Binding of Human PepT1.
J. Am. Chem. Soc., 141, 2019
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6GS7
 | | Crystal structure of peptide transporter DtpA-nanobody in glycine buffer | | Descriptor: | Dipeptide and tripeptide permease A, nanobody | | Authors: | Ural-Blimke, Y, Flayhan, A, Quistgaard, E.M, Loew, C. | | Deposit date: | 2018-06-13 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Structure of Prototypic Peptide Transporter DtpA from E. coli in Complex with Valganciclovir Provides Insights into Drug Binding of Human PepT1.
J. Am. Chem. Soc., 141, 2019
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6BB1
 | | Lactate Dehydrogenase in complex with inhibitor (R)-5-((2-chlorophenyl)thio)-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one | | Descriptor: | (2R)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one, L-lactate dehydrogenase A chain, LACTIC ACID, ... | | Authors: | Ultsch, M, Eigenbrot, C. | | Deposit date: | 2017-10-16 | | Release date: | 2018-10-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
To Be Published
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6BB2
 | | Lactate Dehydrogenase in complex with inhibitor (S)-5-((2-chlorophenyl)thio)-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one | | Descriptor: | (2S)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one, L-lactate dehydrogenase A chain, LACTIC ACID, ... | | Authors: | Ultsch, M, Eigenbrot, C. | | Deposit date: | 2017-10-16 | | Release date: | 2018-10-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
To Be Published
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7ELR
 | | Crystal structure of xanthine riboswitch with xanthine | | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, NMT1 (46-MER), ... | | Authors: | Xu, X.C, Ren, A.M. | | Deposit date: | 2021-04-12 | | Release date: | 2021-06-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | Insights into xanthine riboswitch structure and metal ion-mediated ligand recognition.
Nucleic Acids Res., 49, 2021
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6BAG
 | | Lactate Dehydrogenase in complex with inhibitor (R)-5-((2-chlorophenyl)thio)-6'-((4-fluorophenyl)amino)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one | | Descriptor: | (2R)-5-[(2-chlorophenyl)sulfanyl]-6'-[(4-fluorophenyl)amino]-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, L-lactate dehydrogenase A chain, ... | | Authors: | Ultsch, M, Eigenbrot, C. | | Deposit date: | 2017-10-12 | | Release date: | 2018-10-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
To Be Published
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6BB0
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7ELQ
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7ELS
 | | Crystal structure of xanthine riboswitch with 8-azaxanthine | | Descriptor: | 8-AZAXANTHINE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Xu, X.C, Ren, A.M. | | Deposit date: | 2021-04-12 | | Release date: | 2021-06-30 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Insights into xanthine riboswitch structure and metal ion-mediated ligand recognition.
Nucleic Acids Res., 49, 2021
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7ELP
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6BAZ
 | | Lactate Dehydrogenase in complex with inhibitor (S)-5-((2-chlorophenyl)thio)-6'-((4-fluorophenyl)amino)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one | | Descriptor: | (3S,6S)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-6-(thiophen-3-yl)piperidine-2,4-dione, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, L-lactate dehydrogenase A chain, ... | | Authors: | Ultsch, M, Eigenbrot, C. | | Deposit date: | 2017-10-16 | | Release date: | 2018-10-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
To Be Published
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6BAX
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6BAD
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6GS1
 | | Crystal structure of peptide transporter DtpA-nanobody in MES buffer | | Descriptor: | Dipeptide and tripeptide permease A, Nanobody 00 | | Authors: | Ural-Blimke, Y, Flayhan, A, Loew, C, Quistgaard, E.M. | | Deposit date: | 2018-06-13 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.29 Å) | | Cite: | Structure of Prototypic Peptide Transporter DtpA from E. coli in Complex with Valganciclovir Provides Insights into Drug Binding of Human PepT1.
J. Am. Chem. Soc., 141, 2019
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6BB3
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6SSP
 | | Structure of the pentameric ligand-gated ion channel ELIC in complex with a NAM nanobody | | Descriptor: | CALCIUM ION, Cys-loop ligand-gated ion channel, NANOBODY 21, ... | | Authors: | Ulens, C, Brams, M, Evans, G.L, Spurny, R, Govaerts, C, Pardon, E, Steyaert, J. | | Deposit date: | 2019-09-09 | | Release date: | 2020-02-12 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | Modulation of the Erwinia ligand-gated ion channel (ELIC) and the 5-HT 3 receptor via a common vestibule site.
Elife, 9, 2020
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6MV8
 | | LDHA structure in complex with inhibitor 14 | | Descriptor: | (6S)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(2-hydroxyphenyl)-6-phenyl-5,6-dihydro-2H-pyran-2-one, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Eigenbrot, C.E, Ultsch, M, Wei, B. | | Deposit date: | 2018-10-24 | | Release date: | 2019-10-30 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-based Optimization of Potent, Cell-Active
Hydroxylactam Inhibitors of Lactate Dehydrogenase
To Be Published
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6I3U
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6MVA
 | | LDHA structure in complex with inhibitor 14 | | Descriptor: | (6R)-6-(3-aminophenyl)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Eigenbrot, C.E, Ultsch, M, Wei, B. | | Deposit date: | 2018-10-24 | | Release date: | 2019-10-30 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Structure-based Optimization of Potent, Cell-Active
Hydroxylactam Inhibitors of Lactate Dehydrogenase
To Be Published
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4ZPV
 | | Structure of MERS-Coronavirus Spike Receptor-binding Domain (England1 Strain) in Complex with Vaccine-Elicited Murine Neutralizing Antibody D12 (Crystal Form 2) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D12 Fab Heavy chain, D12 Fab light chain, ... | | Authors: | Joyce, M.G, Mascola, J.R, Graham, B.S, Kwong, P.D. | | Deposit date: | 2015-05-08 | | Release date: | 2015-10-21 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Evaluation of candidate vaccine approaches for MERS-CoV.
Nat Commun, 6, 2015
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4ZPW
 | | Structure of unbound MERS-CoV spike receptor-binding domain (England1 strain). | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, PHOSPHATE ION, Spike glycoprotein | | Authors: | Joyce, M.G, Mascola, J.R, Graham, B.S, Kwong, P.D. | | Deposit date: | 2015-05-08 | | Release date: | 2015-08-12 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.023 Å) | | Cite: | Evaluation of candidate vaccine approaches for MERS-CoV.
Nat Commun, 6, 2015
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4I4T
 | | Crystal structure of tubulin-RB3-TTL-Zampanolide complex | | Descriptor: | (2Z,4E)-N-[(S)-[(1S,2E,5S,8E,10Z,17S)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10-trien-5-yl](hydroxy)methyl]hexa-2,4-dienamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Prota, A.E, Steinmetz, M.O. | | Deposit date: | 2012-11-28 | | Release date: | 2013-01-23 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Molecular Mechanism of Action of Microtubule-Stabilizing Anticancer Agents.
Science, 339, 2013
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