7LDL
| Improved Feline Drugs as SARS-CoV-2 Mpro Inhibitors: Structure-Activity Studies & Micellar Solubilization for Enhanced Bioavailability | Descriptor: | 3C-like proteinase, N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | Authors: | Khan, M.B, Lu, J, Arutyunova, E, Young, H.S, Lemieux, M.J. | Deposit date: | 2021-01-13 | Release date: | 2021-07-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Improved SARS-CoV-2 M pro inhibitors based on feline antiviral drug GC376: Structural enhancements, increased solubility, and micellar studies. Eur.J.Med.Chem., 222, 2021
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1TTR
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8A42
| Crystal structure of the pneumococcal Substrate-binding protein AmiA in complex with an unknown peptide | Descriptor: | Oligopeptide-binding protein AmiA, Unknown peptide | Authors: | Alcorlo, M, Abdullah, M.R, Hammerschmidt, S, Hermoso, J. | Deposit date: | 2022-06-10 | Release date: | 2023-12-20 | Last modified: | 2024-07-03 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Molecular and structural basis of oligopeptide recognition by the Ami transporter system in pneumococci. Plos Pathog., 20, 2024
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8AAG
| H1-bound palindromic nucleosome, state 1 | Descriptor: | DNA/RNA (185-MER), Histone H1.0-B, Histone H2A type 1, ... | Authors: | Alegrio Louro, J, Beinsteiner, B, Cheng, T.C, Patel, A.K.M, Boopathi, R, Angelov, D, Hamiche, A, Bednar, J, Kale, S, Dimitrov, S, Klaholz, B. | Deposit date: | 2022-07-01 | Release date: | 2022-12-14 | Last modified: | 2024-07-24 | Method: | ELECTRON MICROSCOPY (10 Å) | Cite: | Nucleosome dyad determines the H1 C-terminus collapse on distinct DNA arms. Structure, 31, 2023
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8AVV
| Cryo-EM structure of DrBphP photosensory module in Pr state | Descriptor: | 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-1-ium -2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3- yl]propanoic acid, Bacteriophytochrome,Response regulator | Authors: | Wahlgren, W.Y, Takala, H, Westenhoff, S. | Deposit date: | 2022-08-27 | Release date: | 2022-12-21 | Last modified: | 2024-07-24 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structural mechanism of signal transduction in a phytochrome histidine kinase. Nat Commun, 13, 2022
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8AVX
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8AVW
| Cryo-EM structure of DrBphP in Pr state | Descriptor: | 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-1-ium -2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3- yl]propanoic acid, Bacteriophytochrome,Response regulator | Authors: | Wahlgren, W.Y, Takala, H, Westenhoff, S. | Deposit date: | 2022-08-27 | Release date: | 2022-12-21 | Last modified: | 2024-07-24 | Method: | ELECTRON MICROSCOPY (3.62 Å) | Cite: | Structural mechanism of signal transduction in a phytochrome histidine kinase. Nat Commun, 13, 2022
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8ATZ
| Crystal structure of PPAR gamma (PPARG) in complex with SA112 (compound 2). | Descriptor: | 2-[4-chloranyl-6-[[3-(2-phenylethoxy)phenyl]amino]pyrimidin-2-yl]sulfanylethanoic acid, GLYCEROL, Peroxisome proliferator-activated receptor gamma | Authors: | Chaikuad, A, Arifi, S, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2022-08-24 | Release date: | 2023-07-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation. J.Am.Chem.Soc., 145, 2023
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8ATY
| Crystal structure of PPAR gamma (PPARG) in complex with JP85 (compound 1). | Descriptor: | 2-[4-chloranyl-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylethanoic acid, GLYCEROL, Peroxisome proliferator-activated receptor gamma | Authors: | Chaikuad, A, Pollinger, J, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2022-08-24 | Release date: | 2023-07-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation. J.Am.Chem.Soc., 145, 2023
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8AGA
| Structure of p-hydroxy benzoic acid ligand bound HosA transcriptional regulator from enteropathogenic Escherichia coli O127:H6 (strain E2348/69) | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, P-HYDROXYBENZOIC ACID, ... | Authors: | Goswami, A, Kannika, B.R, Madan Kumar, S. | Deposit date: | 2022-07-19 | Release date: | 2023-08-02 | Last modified: | 2024-08-21 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Horizontally acquired HosA transcription factor bound with 4-hydroxy-benzoic acid exhibits unique tug-of-water dynamics Biorxiv, 2024
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8B1K
| DtpB-Nb132-NV | Descriptor: | ASN-VAL, DECANE, DODECANE, ... | Authors: | Killer, M, Finocchio, G, Lei, J, Jungnickel, K, Kotov, V, Steinke, J, Bartels, K, Strauss, J, Dupeux, F, Humm, A.S, Cornaciu, I, Marquez, J, Pardon, E, Steyeart, J, Loew, C. | Deposit date: | 2022-09-09 | Release date: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Plasticity of the binding pocket in peptide transporters underpins promiscuous substrate recognition. Cell Rep, 42, 2023
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8B1D
| DtpB-Nb132-APF | Descriptor: | ALA-PRO-PHE, DECANE, DODECANE, ... | Authors: | Killer, M, Finocchio, G, Lei, J, Jungnickel, K, Kotov, V, Steinke, J, Bartels, K, Strauss, J, Dupeux, F, Humm, A.S, Cornaciu, I, Marquez, J, Pardon, E, Steyeart, J, Loew, C. | Deposit date: | 2022-09-09 | Release date: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Plasticity of the binding pocket in peptide transporters underpins promiscuous substrate recognition. Cell Rep, 42, 2023
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8B1B
| DtpB-Nb132-AL | Descriptor: | ALA-LEU, DECANE, DODECANE, ... | Authors: | Killer, M, Finocchio, G, Lei, J, Jungnickel, K, Kotov, V, Steinke, J, Bartels, K, Strauss, J, Dupeux, F, Humm, A.S, Cornaciu, I, Marquez, J, Pardon, E, Steyeart, J, Loew, C. | Deposit date: | 2022-09-09 | Release date: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Plasticity of the binding pocket in peptide transporters underpins promiscuous substrate recognition. Cell Rep, 42, 2023
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8B1F
| DtpB-Nb132-AV | Descriptor: | ALA-VAL, DECANE, DODECANE, ... | Authors: | Killer, M, Finocchio, G, Lei, J, Jungnickel, K, Kotov, V, Steinke, J, Bartels, K, Strauss, J, Dupeux, F, Humm, A.S, Cornaciu, I, Marquez, J, Pardon, E, Steyeart, J, Loew, C. | Deposit date: | 2022-09-09 | Release date: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Plasticity of the binding pocket in peptide transporters underpins promiscuous substrate recognition. Cell Rep, 42, 2023
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8B1A
| DtpB-Nb132-AI | Descriptor: | ALA-ILE, DECANE, DODECANE, ... | Authors: | Killer, M, Finocchio, G, Lei, J, Jungnickel, K, Kotov, V, Steinke, J, Bartels, K, Strauss, J, Dupeux, F, Humm, A.S, Cornaciu, I, Marquez, J, Pardon, E, Steyeart, J, Loew, C. | Deposit date: | 2022-09-09 | Release date: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Plasticity of the binding pocket in peptide transporters underpins promiscuous substrate recognition. Cell Rep, 42, 2023
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8B1E
| DtpB-Nb132-AQ | Descriptor: | ALA-GLN, DECANE, DODECANE, ... | Authors: | Killer, M, Finocchio, G, Lei, J, Jungnickel, K, Kotov, V, Steinke, J, Bartels, K, Strauss, J, Dupeux, F, Humm, A.S, Cornaciu, I, Marquez, J, Pardon, E, Steyeart, J, Loew, C. | Deposit date: | 2022-09-09 | Release date: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Plasticity of the binding pocket in peptide transporters underpins promiscuous substrate recognition. Cell Rep, 42, 2023
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8B1J
| DtpB-Nb132-SL | Descriptor: | DECANE, DODECANE, DODECYL-BETA-D-MALTOSIDE, ... | Authors: | Killer, M, Finocchio, G, Lei, J, Jungnickel, K, Kotov, V, Steinke, J, Bartels, K, Strauss, J, Dupeux, F, Humm, A.S, Cornaciu, I, Marquez, J, Pardon, E, Steyeart, J, Loew, C. | Deposit date: | 2022-09-09 | Release date: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | Plasticity of the binding pocket in peptide transporters underpins promiscuous substrate recognition. Cell Rep, 42, 2023
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8B1G
| DtpB-Nb132-AW | Descriptor: | ALA-TRP, DECANE, DODECANE, ... | Authors: | Killer, M, Finocchio, G, Lei, J, Jungnickel, K, Kotov, V, Steinke, J, Bartels, K, Strauss, J, Dupeux, F, Humm, A.S, Cornaciu, I, Marquez, J, Pardon, E, Steyeart, J, Loew, C. | Deposit date: | 2022-09-09 | Release date: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Plasticity of the binding pocket in peptide transporters underpins promiscuous substrate recognition. Cell Rep, 42, 2023
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8B1I
| DtpB-Nb132-MS | Descriptor: | DECANE, DODECANE, DODECYL-BETA-D-MALTOSIDE, ... | Authors: | Killer, M, Finocchio, G, Lei, J, Jungnickel, K, Kotov, V, Steinke, J, Bartels, K, Strauss, J, Dupeux, F, Humm, A.S, Cornaciu, I, Marquez, J, Pardon, E, Steyeart, J, Loew, C. | Deposit date: | 2022-09-09 | Release date: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Plasticity of the binding pocket in peptide transporters underpins promiscuous substrate recognition. Cell Rep, 42, 2023
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8B18
| DtpB-Nb132-AF | Descriptor: | ALA-PHE, DECANE, DODECANE, ... | Authors: | Killer, M, Finocchio, G, Lei, J, Jungnickel, K, Kotov, V, Steinke, J, Bartels, K, Strauss, J, Dupeux, F, Humm, A.S, Cornaciu, I, Marquez, J, Pardon, E, Steyeart, J, Loew, C. | Deposit date: | 2022-09-09 | Release date: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Plasticity of the binding pocket in peptide transporters underpins promiscuous substrate recognition. Cell Rep, 42, 2023
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8B1C
| DtpB-Nb132-ALA | Descriptor: | ALA-LEU-ALA, DECANE, DODECANE, ... | Authors: | Killer, M, Finocchio, G, Lei, J, Jungnickel, K, Kotov, V, Steinke, J, Bartels, K, Strauss, J, Dupeux, F, Humm, A.S, Cornaciu, I, Marquez, J, Pardon, E, Steyeart, J, Loew, C. | Deposit date: | 2022-09-09 | Release date: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Plasticity of the binding pocket in peptide transporters underpins promiscuous substrate recognition. Cell Rep, 42, 2023
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8B19
| DtpB-Nb132-AFA | Descriptor: | ALA-PHE-ALA, DECANE, DODECANE, ... | Authors: | Killer, M, Finocchio, G, Lei, J, Jungnickel, K, Kotov, V, Steinke, J, Bartels, K, Strauss, J, Dupeux, F, Humm, A.S, Cornaciu, I, Marquez, J, Pardon, E, Steyeart, J, Loew, C. | Deposit date: | 2022-09-09 | Release date: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Plasticity of the binding pocket in peptide transporters underpins promiscuous substrate recognition. Cell Rep, 42, 2023
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8B17
| DtpB-Nb132-AWA | Descriptor: | ALA-TRP-ALA, DECANE, DODECANE, ... | Authors: | Killer, M, Finocchio, G, Lei, J, Jungnickel, K, Kotov, V, Steinke, J, Bartels, K, Strauss, J, Dupeux, F, Humm, A.S, Cornaciu, I, Marquez, J, Pardon, E, Steyeart, J, Loew, C. | Deposit date: | 2022-09-09 | Release date: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Plasticity of the binding pocket in peptide transporters underpins promiscuous substrate recognition. Cell Rep, 42, 2023
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8B1H
| DtpB-Nb132-KV | Descriptor: | DECANE, DODECANE, DODECYL-BETA-D-MALTOSIDE, ... | Authors: | Killer, M, Finocchio, G, Lei, J, Jungnickel, K, Kotov, V, Steinke, J, Bartels, K, Strauss, J, Dupeux, F, Humm, A.S, Cornaciu, I, Marquez, J, Pardon, E, Steyeart, J, Loew, C. | Deposit date: | 2022-09-09 | Release date: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Plasticity of the binding pocket in peptide transporters underpins promiscuous substrate recognition. Cell Rep, 42, 2023
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8ASO
| Nickel(II) bound to a non-canonical quadruplex | Descriptor: | COBALT HEXAMMINE(III), DNA (5'-D(*GP*CP*AP*TP*GP*CP*T)-3'), NICKEL (II) ION | Authors: | Lambert, M.C, Hall, J.P. | Deposit date: | 2022-08-19 | Release date: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.19 Å) | Cite: | Identifying metal-DNA binding sites, what is the best method to get transition metals into a crystal system? To Be Published
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