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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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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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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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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8B14
| T5 Receptor Binding Protein pb5 in complex with its E. coli receptor FhuA | Descriptor: | DECYLAMINE-N,N-DIMETHYL-N-OXIDE, FhuA iron-ferrichrome transporter, [(2R,3S,4R,5R,6R)-2-[[(2R,4R,5R,6R)-6-[(1R)-1,2-bis(oxidanyl)ethyl]-4-[(2R,4R,5R,6R)-6-[(1R)-1,2-bis(oxidanyl)ethyl]-2-carboxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-carboxy-5-oxidanyl-oxan-2-yl]oxymethyl]-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-(3-nonanoyloxypropanoyloxy)-6-[[(2R,3S,4R,5R,6R)-3-oxidanyl-4-[(3S)-3-oxidanyltetradecanoyl]oxy-5-[[(3R)-3-oxidanyltridecanoyl]amino]-6-phosphonatooxy-oxan-2-yl]methoxy]oxan-3-yl] phosphate, ... | Authors: | Degroux, S, Effantin, G, Linares, R, Schoehn, G, Breyton, C. | Deposit date: | 2022-09-09 | Release date: | 2023-02-08 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (2.6 Å) | Cite: | Deciphering Bacteriophage T5 Host Recognition Mechanism and Infection Trigger. J.Virol., 97, 2023
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8B10
| Crystal Structure of Shank2-SAM mutant domain - L1800W | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Bento, I, Gracia Alai, M, Kreienkamp, J.-H. | Deposit date: | 2022-09-08 | Release date: | 2022-11-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural deficits in key domains of Shank2 lead to alterations in postsynaptic nanoclusters and to a neurodevelopmental disorder in humans. Mol Psychiatry, 2022
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8B0U
| Structure of the CalpL/T10 complex | Descriptor: | CalpT10, GLYCEROL, SAVED domain-containing protein, ... | Authors: | Schneberger, N, Hagelueken, G. | Deposit date: | 2022-09-08 | Release date: | 2022-11-16 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.29 Å) | Cite: | Antiviral signalling by a cyclic nucleotide activated CRISPR protease. Nature, 614, 2023
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8B0T
| SARS-CoV-2 Main Protease adduct with Au(PEt3)Br | Descriptor: | 3C-like proteinase nsp5, GOLD ION | Authors: | Massai, L, Grifagni, D, De Santis, A, Geri, A, Calderone, V, Cantini, F, Banci, L, Messori, L. | Deposit date: | 2022-09-08 | Release date: | 2022-12-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Gold-Based Metal Drugs as Inhibitors of Coronavirus Proteins: The Inhibition of SARS-CoV-2 Main Protease by Auranofin and Its Analogs. Biomolecules, 12, 2022
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8B0S
| SARS-COV-2 Main Protease adduct with Au(NHC)Cl | Descriptor: | 3C-like proteinase nsp5, GOLD ION | Authors: | Massai, L, Grifagni, D, Desantis, A, Geri, A, Calderone, V, Cantini, F, Messori, L, Banci, L. | Deposit date: | 2022-09-08 | Release date: | 2022-12-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Gold-Based Metal Drugs as Inhibitors of Coronavirus Proteins: The Inhibition of SARS-CoV-2 Main Protease by Auranofin and Its Analogs. Biomolecules, 12, 2022
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8B0O
| Cryo-EM structure apolipoprotein N-acyltransferase Lnt from E.coli in complex with FP3 | Descriptor: | Apolipoprotein N-acyltransferase, [(2~{R})-3-[(2~{R})-3-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-6-[(2-aminophenyl)carbonylamino]-1-azanyl-1-oxidanylidene-hexan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-(hexadecanoylamino)-3-oxidanylidene-propyl]sulfanyl-2-hexadecanoyloxy-propyl] hexadecanoate | Authors: | Degtjarik, O, Smithers, L, Boland, C, Caffrey, M, Shalev Benami, M. | Deposit date: | 2022-09-07 | Release date: | 2023-07-12 | Last modified: | 2024-07-24 | Method: | ELECTRON MICROSCOPY (3.02 Å) | Cite: | Structure snapshots reveal the mechanism of a bacterial membrane lipoprotein N -acyltransferase. Sci Adv, 9, 2023
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8B0N
| Cryo-EM structure of apolipoprotein N-acyltransferase Lnt from E. coli in complex with Lyso-PE | Descriptor: | Apolipoprotein N-acyltransferase, [(2~{S})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-oxidanyl-propan-2-yl] (~{Z})-octadec-9-enoate | Authors: | Degtjarik, O, Smithers, L, Boland, C, Caffrey, M, Shalev Benami, M. | Deposit date: | 2022-09-07 | Release date: | 2023-07-12 | Method: | ELECTRON MICROSCOPY (2.67 Å) | Cite: | Structure snapshots reveal the mechanism of a bacterial membrane lipoprotein N -acyltransferase. Sci Adv, 9, 2023
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8B0A
| Cryo-EM structure of ALC1 bound to an asymmetric, site-specifically PARylated nucleosome | Descriptor: | Chromodomain-helicase-DNA-binding protein 1-like, DNA (149-MER) Widom 601 sequence, Histone H2A type 1, ... | Authors: | Bacic, L, Gaullier, G, Deindl, S. | Deposit date: | 2022-09-07 | Release date: | 2023-09-20 | Last modified: | 2024-04-03 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Asymmetric nucleosome PARylation at DNA breaks mediates directional nucleosome sliding by ALC1. Nat Commun, 15, 2024
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8B07
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8B04
| STRUCTURE OF PORCINE PANCREATIC ELASTASE BOUND TO A FRAGMENT OF AN ISOXAZOLONE INHIBITOR | Descriptor: | 2-cyclopropylcarbonyl-3-propan-2-yl-1,2-oxazol-5-one, CALCIUM ION, Chymotrypsin-like elastase family member 1, ... | Authors: | Ferraroni, M, Giovannoni, P, Masini, V. | Deposit date: | 2022-09-07 | Release date: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | X-ray structural study of human neutrophil elastase inhibition with a series of azaindoles, azaindazoles and isoxazolones J.Mol.Struct., 1274, 2023
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8B02
| Crystal structure of the dsRBD domain of tRNA-dihydrouridine(20) synthase from Amphimedon queenslandica | Descriptor: | BETA-MERCAPTOETHANOL, CHLORIDE ION, DRBM domain-containing protein, ... | Authors: | Pecqueur, L, Faivre, B, Hamdane, D. | Deposit date: | 2022-09-07 | Release date: | 2022-11-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.676 Å) | Cite: | Evolutionary Diversity of Dus2 Enzymes Reveals Novel Structural and Functional Features among Members of the RNA Dihydrouridine Synthases Family. Biomolecules, 12, 2022
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8B00
| KRAS-G13D in complex with BI-2865 | Descriptor: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | Authors: | Boettcher, J, Herdeis, L. | Deposit date: | 2022-09-06 | Release date: | 2023-06-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.04 Å) | Cite: | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth. Nature, 619, 2023
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8AZZ
| KRAS-G12V in complex with BI-2865 | Descriptor: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | Authors: | Boettcher, J, Herdeis, L. | Deposit date: | 2022-09-06 | Release date: | 2023-06-21 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.02 Å) | Cite: | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth. Nature, 619, 2023
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8AZY
| KRAS-G12D in complex with BI-2865 | Descriptor: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | Authors: | Boettcher, J, Herdeis, L. | Deposit date: | 2022-09-06 | Release date: | 2023-06-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth. Nature, 619, 2023
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8AZX
| KRAS-G12C in complex with BI-2865 | Descriptor: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | Authors: | Boettcher, J, Herdeis, L. | Deposit date: | 2022-09-06 | Release date: | 2023-06-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.04 Å) | Cite: | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth. Nature, 619, 2023
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8AZV
| KRAS in complex with BI-2865 | Descriptor: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | Authors: | Boettcher, J, Herdeis, L. | Deposit date: | 2022-09-06 | Release date: | 2023-06-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth. Nature, 619, 2023
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8AZR
| KRAS in complex with precursor 1 | Descriptor: | (4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | Authors: | Boettcher, J, Herdeis, L. | Deposit date: | 2022-09-06 | Release date: | 2023-06-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth. Nature, 619, 2023
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8AZG
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8AZC
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8AZB
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8AZ8
| SARS-CoV-2 non-structural protein-1 (nsp1) in complex with 2-(benzylamino)ethan-1-ol | Descriptor: | 2-[(phenylmethyl)amino]ethanol, Host translation inhibitor nsp1 | Authors: | Ma, S, Damfo, S, Pinotsis, N, Bowler, M.W, Kozielski, F. | Deposit date: | 2022-09-05 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.18 Å) | Cite: | Two Ligand-Binding Sites on SARS-CoV-2 Non-Structural Protein 1 Revealed by Fragment-Based X-ray Screening. Int J Mol Sci, 23, 2022
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