7QPU
 
 | | Botulinum neurotoxin A5 cell binding domain in complex with GM1b oligosaccharide | | Descriptor: | Botulinum neurotoxin sub-type A5, DI(HYDROXYETHYL)ETHER, N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose, ... | | Authors: | Gregory, K.S, Acharya, K.R, Liu, S.M. | | Deposit date: | 2022-01-05 | | Release date: | 2022-03-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structures of Botulinum Neurotoxin Subtypes A4 and A5 Cell Binding Domains in Complex with Receptor Ganglioside.
Toxins, 14, 2022
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6DP6
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8RBU
 | | Crystal structure of HLA-A*11:01 in complex with SVLNDILARL, an 10-mer epitope from SARS-CoV-2 Spike (S975-984) | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, CHLORIDE ION, ... | | Authors: | Ahn, Y.M, Maddumage, J.C, Szeto, C, Gras, S. | | Deposit date: | 2023-12-05 | | Release date: | 2024-05-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The impact of SARS-CoV-2 spike mutation on peptide presentation is HLA allomorph-specific.
Curr Res Struct Biol, 7, 2024
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7MJT
 | | KcsA open gate E71V mutant with Barium | | Descriptor: | BARIUM ION, Fab heavy chain, Fab light chain, ... | | Authors: | Rohaim, A, Li, J, Weingarth, M, Roux, B. | | Deposit date: | 2021-04-20 | | Release date: | 2022-03-23 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | A distinct mechanism of C-type inactivation in the Kv-like KcsA mutant E71V.
Nat Commun, 13, 2022
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7BDO
 | | MAPK14 bound with SR302 | | Descriptor: | Mitogen-activated protein kinase 14, ~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide | | Authors: | Schroeder, M, Roehm, S, Joerger, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-22 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe.
J.Med.Chem., 64, 2021
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7M56
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-((3-(3-aminophenethyl)phenoxy)methyl)quinolin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-({3-[2-(6-aminopyridin-2-yl)ethyl]phenoxy}methyl)quinolin-2-amine, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2021-03-22 | | Release date: | 2022-03-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.957 Å) | | Cite: | Inhibition of bacterial nitric oxide synthase as an antimicrobial tool in fighting some antibiotic-resistant pathogens
To be published
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6DPH
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7BDV
 | | Structure of Can2 from Sulfobacillus thermosulfidooxidans in complex with cyclic tetra-adenylate (cA4) | | Descriptor: | Can2, Cyclic tetraadenosine monophosphate (cA4) | | Authors: | McQuarrie, S, McMahon, S.A, Gloster, T.M, White, M.F, Graham, S, Zhu, W, Gruschow, S. | | Deposit date: | 2020-12-22 | | Release date: | 2021-03-03 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | The CRISPR ancillary effector Can2 is a dual-specificity nuclease potentiating type III CRISPR defence.
Nucleic Acids Res., 49, 2021
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6IJX
 | | Crystal Structure of AKR1C1 complexed with meclofenamic acid | | Descriptor: | 2-[(2,6-dichloro-3-methyl-phenyl)amino]benzoic acid, Aldo-keto reductase family 1 member C1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Zheng, X, Zhao, Y, Zhang, L, Zhang, H, Chen, Y, Hu, X. | | Deposit date: | 2018-10-12 | | Release date: | 2019-10-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Screening, synthesis, crystal structure, and molecular basis of 6-amino-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles as novel AKR1C3 inhibitors.
Bioorg.Med.Chem., 26, 2018
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8RCV
 | | Crystal structure of HLA B*13:01 in complex with SVLNDIFSRL, an 10-mer epitope from SARS-CoV-2 Spike (S975-984) | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, HLA class I histocompatibility antigen B alpha chain, ... | | Authors: | Ahn, Y.M, Maddumage, J.C, Szeto, C, Gras, S. | | Deposit date: | 2023-12-07 | | Release date: | 2024-05-15 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | The impact of SARS-CoV-2 spike mutation on peptide presentation is HLA allomorph-specific.
Curr Res Struct Biol, 7, 2024
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7BJ1
 | | Crystal structure of SMYD3 with diperodon S enantiomer bound to allosteric site | | Descriptor: | ACETATE ION, Diperodon (S-enantiomer), GLYCEROL, ... | | Authors: | Talibov, V.O, Cederfelt, D, Dobritzsch, D, Danielson, U.H. | | Deposit date: | 2021-01-13 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Discovery of an Allosteric Ligand Binding Site in SMYD3 Lysine Methyltransferase
Chembiochem, 22, 2021
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8QZ2
 | | Crystal structure of human two pore domain potassium ion channel TREK-2 (K2P10.1) in complex with an inhibitory nanobody (Nb61) | | Descriptor: | Nanobody 61, POTASSIUM ION, Potassium channel subfamily K member 10 | | Authors: | Baronina, A, Pike, A.C.W, Rodstrom, K.E.J, Ang, J, Bushell, S.R, Chalk, R, Mukhopadhyay, S.M.M, Pardon, E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Burgess-Brown, N.A, Tucker, S.J, Steyaert, J, Carpenter, E.P, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-10-26 | | Release date: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Extracellular modulation of TREK-2 activity with nanobodies provides insight into the mechanisms of K2P channel regulation.
Nat Commun, 15, 2024
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7BDQ
 | | MAPK14 bound with SR300 | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mitogen-activated protein kinase 14, ... | | Authors: | Schroeder, M, Roehm, S, Joerger, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-22 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe.
J.Med.Chem., 64, 2021
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7S3G
 | | Structure of cofactor pyridoxal 5-phosphate bound human ornithine decarboxylase in complex with citrate at the catalytic center | | Descriptor: | CITRIC ACID, Ornithine decarboxylase, PYRIDOXAL-5'-PHOSPHATE | | Authors: | Zhou, X.E, Suino-Powell, K, Schultz, C.R, Aleiwi, B, Brunzelle, J.S, Lamp, J, Vega, I.E, Ellsworth, E, Bachmann, A.S, Melcher, K. | | Deposit date: | 2021-09-06 | | Release date: | 2021-12-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Structural basis of binding and inhibition of ornithine decarboxylase by 1-amino-oxy-3-aminopropane.
Biochem.J., 478, 2021
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8RHQ
 | | Crystal structure of HLA-A*11:01 in complex with SVLNDIFSRL, an 10-mer epitope from SARS-CoV-2 Spike (S975-984) | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, CHLORIDE ION, ... | | Authors: | Ahn, Y.M, Maddumage, J.C, Szeto, C, Gras, S. | | Deposit date: | 2023-12-16 | | Release date: | 2024-05-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The impact of SARS-CoV-2 spike mutation on peptide presentation is HLA allomorph-specific.
Curr Res Struct Biol, 7, 2024
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8QZ3
 | | Crystal structure of human two pore domain potassium ion channel TREK-2 (K2P10.1) in complex with an activatory nanobody (Nb67) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Nanobody 67, POTASSIUM ION, ... | | Authors: | Baronina, A, Pike, A.C.W, Rodstrom, K.E.J, Ang, J, Bushell, S.R, Chalk, R, Mukhopadhyay, S.M.M, Pardon, E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Burgess-Brown, N.A, Tucker, S.J, Steyaert, J, Carpenter, E.P, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-10-26 | | Release date: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Extracellular modulation of TREK-2 activity with nanobodies provides insight into the mechanisms of K2P channel regulation.
Nat Commun, 15, 2024
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8RW3
 | | Crystal Structure of Agd31B, alpha-transglucosylase, complexed with a non-covalent 1,2- Cyclophellitol aziridine | | Descriptor: | (1~{S},2~{R},3~{R},4~{R},6~{S})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol, 1,2-ETHANEDIOL, OXALATE ION, ... | | Authors: | Moran, E, Davies, G, Ofamn, T, Heming, J, Nin-Hill, A, Kullmer, F, Steneker, R, Klein, A, Bennett, M, Ruijgrok, G, Kok, K, Aerts, J, Van der Marel, G, Rovira, C, Artola, M, Codee, J, Overkleeft, H. | | Deposit date: | 2024-02-02 | | Release date: | 2024-05-15 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Conformational and Electronic Variations in 1,2- and 1,5a-Cyclophellitols and their Impact on Retaining alpha-Glucosidase Inhibition.
Chemistry, 30, 2024
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6DI7
 | | Vps1 GTPase-BSE fusion complexed with GDP | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Putative sorting protein | | Authors: | Varlakhanova, N.V, Brady, T.M, Ford, M.G.J. | | Deposit date: | 2018-05-22 | | Release date: | 2018-08-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structures of the fungal dynamin-related protein Vps1 reveal a unique, open helical architecture.
J. Cell Biol., 217, 2018
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8R9A
 | | A soakable crystal form of human CDK7 in complex with AMP-PNP | | Descriptor: | (3R,4R)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol, Cyclin-dependent kinase 7, DI(HYDROXYETHYL)ETHER | | Authors: | Mukherjee, M, Cleasby, A. | | Deposit date: | 2023-11-30 | | Release date: | 2024-05-29 | | Last modified: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Protein engineering enables a soakable crystal form of human CDK7 primed for high-throughput crystallography and structure-based drug design.
Structure, 32, 2024
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7NJC
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8BQ4
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8RJV
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3778 (compound 12 in publication) | | Descriptor: | (phenylmethyl) ~{N}-[(2~{S})-1-[[(3-chloranyl-2-fluoranyl-phenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate, 3C-like proteinase nsp5 | | Authors: | Strater, N, Claff, T, Sylvester, K, Mueller, C.E, Guetschow, M, Useini, A. | | Deposit date: | 2023-12-21 | | Release date: | 2024-05-29 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Macrocyclic Azapeptide Nitriles: Structure-Based Discovery of Potent SARS-CoV-2 Main Protease Inhibitors as Antiviral Drugs.
J.Med.Chem., 67, 2024
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7BE5
 | | Crystal structure of MAP kinase p38 alpha in complex with inhibitor SR276 | | Descriptor: | 1,2-ETHANEDIOL, 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-methyl-pyrazole-4-carboxamide, Mitogen-activated protein kinase 14 | | Authors: | Joerger, A.C, Schroeder, M, Roehm, S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-22 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8000524 Å) | | Cite: | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe.
J.Med.Chem., 64, 2021
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7MWL
 | | The TAM domain of BAZ2A in complex with a 12mer mCG DNA | | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2A, DNA (5'-D(*GP*CP*CP*AP*AP*(5CM)P*GP*TP*TP*GP*GP*C)-3'), GLYCEROL | | Authors: | Liu, K, Dong, A, Li, Y, Loppnau, P, Edwards, A.M, Arrowsmith, C.H, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-05-17 | | Release date: | 2021-07-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | The TAM domain of BAZ2A in complex with a 12mer mCG DNA
To Be Published
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7BGP
 | | Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in absence of DTT. | | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | | Deposit date: | 2021-01-08 | | Release date: | 2021-03-03 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L.
Int J Mol Sci, 22, 2021
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