2DNJ
 
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5LKI
 | | Cryo-EM structure of the Tc toxin TcdA1 in its pore state | | Descriptor: | TcdA1 | | Authors: | Gatsogiannis, C, Merino, F, Prumbaum, D, Roderer, D, Leidreiter, F, Meusch, D, Raunser, S. | | Deposit date: | 2016-07-22 | | Release date: | 2016-08-31 | | Last modified: | 2024-05-15 | | Method: | ELECTRON MICROSCOPY (3.46 Å) | | Cite: | Membrane insertion of a Tc toxin in near-atomic detail.
Nat.Struct.Mol.Biol., 23, 2016
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6APV
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6X3R
 | | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, methyl (3~{S})-1-[(2~{S})-2-[[(2~{S})-2-acetamido-3-methyl-butanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-1,2-diazinane-3-carboxylate | | Authors: | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | | Deposit date: | 2020-05-21 | | Release date: | 2020-06-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
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6X4P
 | | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 28) | | Descriptor: | (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A | | Authors: | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | | Deposit date: | 2020-05-22 | | Release date: | 2020-06-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
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6HGX
 | | Soluble epoxide hydrolase in complex with 1-(4-((4-(tert-butyl)morpholin-2-yl)methoxy)phenyl)-3-cyclohexylurea | | Descriptor: | 1-[4-[[(2~{S})-4-~{tert}-butylmorpholin-2-yl]methoxy]phenyl]-3-cyclohexyl-urea, Bifunctional epoxide hydrolase 2, MAGNESIUM ION | | Authors: | Kramer, J.S, Pogoryelov, D, Hiesinger, K, Proschak, E. | | Deposit date: | 2018-08-23 | | Release date: | 2019-07-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Computer-Aided Selective Optimization of Side Activities of Talinolol.
Acs Med.Chem.Lett., 10, 2019
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5YB7
 | | L-Amino acid oxidase/monooxygenase from Pseudomonas sp. AIU 813 - L-ornithine complex | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, L-amino acid oxidase/monooxygenase, L-ornithine | | Authors: | Im, D, Matsui, D, Arakawa, T, Isobe, K, Asano, Y, Fushinobu, S. | | Deposit date: | 2017-09-03 | | Release date: | 2018-02-07 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Ligand complex structures of l-amino acid oxidase/monooxygenase from
FEBS Open Bio, 8, 2018
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6X4Q
 | | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 33) | | Descriptor: | (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A | | Authors: | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | | Deposit date: | 2020-05-22 | | Release date: | 2020-06-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
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6X4M
 | | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate (compound 3) | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate | | Authors: | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | | Deposit date: | 2020-05-22 | | Release date: | 2020-06-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
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5LKH
 | | Cryo-EM structure of the Tc toxin TcdA1 in its pore state (obtained by flexible fitting) | | Descriptor: | TcdA1 | | Authors: | Gatsogiannis, C, Merino, F, Prumbaum, D, Roderer, D, Leidreiter, F, Meusch, D, Raunser, S. | | Deposit date: | 2016-07-22 | | Release date: | 2016-08-31 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (3.46 Å) | | Cite: | Membrane insertion of a Tc toxin in near-atomic detail.
Nat.Struct.Mol.Biol., 23, 2016
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6X1Y
 | | Mre11 dimer in complex with small molecule modulator PFMI | | Descriptor: | (5Z)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Nuclease SbcCD subunit D | | Authors: | Arvai, A.S, Moiani, D, Tainer, J.A. | | Deposit date: | 2020-05-19 | | Release date: | 2020-06-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Fragment- and structure-based drug discovery for developing therapeutic agents targeting the DNA Damage Response.
Prog.Biophys.Mol.Biol., 163, 2021
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9ATM
 | | SARS-CoV-2 EG.5 RBD bound to the VIR-7229 and the S2H97 Fab fragments | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Rietz, T, Park, Y.J, Errico, J, Czudnochowski, N, Nix, J.C, Corti, D, Snell, G, Marco, A.D, Pinto, D, Cameroni, E, Seattle Structural Genomics Center for Infectious Disease (SSGCID), Veesler, D. | | Deposit date: | 2024-02-27 | | Release date: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A potent pan-sarbecovirus neutralizing antibody resilient to epitope diversification.
Cell, 2024
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9AU1
 | | SARS-CoV-2 XBB.1.5 RBD bound to the VIR-7229 and the S309 Fab fragments | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Rietz, T, Park, Y.J, Errico, J, Czudnochowski, N, Nix, J.C, Corti, D, Snell, G, Marco, A.D, Pinto, D, Cameroni, E, Seattle Structural Genomics Center for Infectious Disease (SSGCID), Veesler, D, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-02-27 | | Release date: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | A potent pan-sarbecovirus neutralizing antibody resilient to epitope diversification.
Cell, 2024
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5W91
 | | Toxoplasma Gondii CDPK1 in complex with inhibitor LZH118 | | Descriptor: | 1-tert-butyl-N~3~-(3-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine, CALCIUM ION, Calmodulin-domain protein kinase 1 | | Authors: | El Bakkouri, M, Lovato, D, Loppnau, P, Lin, Y.H, Rutaganaria, F, Lopez, M.S, Shokat, L, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Sibley, D, Hui, R, Walker, J.R, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-06-22 | | Release date: | 2017-08-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Toxoplasma Gondii CDPK1 in complex with inhibitor LZH118
To be published
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6X0P
 | | Ash1L SET domain Q2265A mutant in complex with AS-5 | | Descriptor: | 3-[6-(aminomethyl)-1-(2-hydroxyethyl)-1H-indol-3-yl]benzene-1-carbothioamide, Histone-lysine N-methyltransferase ASH1L, S-ADENOSYLMETHIONINE, ... | | Authors: | Rogawski, D.S, Li, H, Borkin, D, Cierpicki, T, Grembecka, J. | | Deposit date: | 2020-05-17 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Discovery of first-in-class inhibitors of ASH1L histone methyltransferase with anti-leukemic activity.
Nat Commun, 12, 2021
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4Y0I
 | | GABA-aminotransferase inactivated by conformationally-restricted inactivator | | Descriptor: | 4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]THIOPHENE-2-CARBOXYLIC ACID, 4-aminobutyrate aminotransferase, mitochondrial, ... | | Authors: | Wu, R, Sanishvili, R, Lee, H.V, Dustin, D.H, Emma, D, Neil, K, Silverman, R.B, Liu, D. | | Deposit date: | 2015-02-06 | | Release date: | 2016-02-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.662 Å) | | Cite: | GABA-aminotransferase inactivated by conformationally-restricted inactivator
To Be Published
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8ACA
 | | SDBC DR_0644 subunit, only-Cu Superoxide Dismutase | | Descriptor: | COPPER (II) ION, DR_0644, only-Cu Superoxide Dismutase | | Authors: | Farci, D, Piano, D. | | Deposit date: | 2022-07-05 | | Release date: | 2023-04-12 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (2.54 Å) | | Cite: | The SDBC is active in quenching oxidative conditions and bridges the cell envelope layers in Deinococcus radiodurans.
J.Biol.Chem., 299, 2023
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8AGD
 | | Full SDBC and SOD assembly | | Descriptor: | (3~{S},5~{R},6~{R})-5-[(3~{S},7~{R},12~{S},16~{S},20~{S})-3,7,12,16,20,24-hexamethyl-24-oxidanyl-pentacosyl]-4,4,6-trimethyl-cyclohexane-1,3-diol, COPPER (II) ION, FE (III) ION, ... | | Authors: | Farci, D, Graca, A.T, Piano, D. | | Deposit date: | 2022-07-19 | | Release date: | 2023-04-12 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | The SDBC is active in quenching oxidative conditions and bridges the cell envelope layers in Deinococcus radiodurans.
J.Biol.Chem., 299, 2023
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8ACQ
 | | S-layer Deinoxanthin-Binding Complex (SDBC), subunit DR_2577 assembled with its SOD DR_0644 | | Descriptor: | (3~{S},5~{R},6~{R})-5-[(3~{S},7~{R},12~{S},16~{S},20~{S})-3,7,12,16,20,24-hexamethyl-24-oxidanyl-pentacosyl]-4,4,6-trimethyl-cyclohexane-1,3-diol, COPPER (II) ION, DR_0644, ... | | Authors: | Farci, D, Piano, D. | | Deposit date: | 2022-07-06 | | Release date: | 2023-04-12 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (2.54 Å) | | Cite: | The SDBC is active in quenching oxidative conditions and bridges the cell envelope layers in Deinococcus radiodurans.
J.Biol.Chem., 299, 2023
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3AG9
 | | Complex of PKA with the bisubstrate protein kinase inhibitor ARC-1012 | | Descriptor: | (10R,20R,23R)-10-(4-aminobutyl)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamidopropyl)-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide, cAMP-dependent protein kinase catalytic subunit alpha | | Authors: | Pflug, A, Lavogina, D, Uri, A, Engh, R.A, Bossemeyer, D. | | Deposit date: | 2010-03-26 | | Release date: | 2010-09-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Diversity of bisubstrate binding modes of adenosine analogue-oligoarginine conjugates in protein kinase a and implications for protein substrate interactions.
J.Mol.Biol., 403, 2010
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6OOZ
 | | Asymmetric hTNF-alpha | | Descriptor: | (S)-{1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol, CHLORIDE ION, Tumor necrosis factor | | Authors: | Arakaki, T.L, Edwards, T.E, Fox III, D, Lecomte, F, Ceska, T. | | Deposit date: | 2019-04-23 | | Release date: | 2019-12-25 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Small molecules that inhibit TNF signalling by stabilising an asymmetric form of the trimer.
Nat Commun, 10, 2019
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4YAY
 | | XFEL structure of human Angiotensin Receptor | | Descriptor: | 5,7-diethyl-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-3,4-dihydro-1,6-naphthyridin-2(1H)-one, Soluble cytochrome b562,Type-1 angiotensin II receptor | | Authors: | Zhang, H, Unal, H, Gati, C, Han, G.W, Zatsepin, N.A, James, D, Wang, D, Nelson, G, Weierstall, U, Messerschmidt, M, Williams, G.J, Boutet, S, Yefanov, O.M, White, T.A, Liu, W, Ishchenko, A, Tirupula, K.C, Desnoyer, R, Sawaya, M.C, Xu, Q, Coe, J, Cornrad, C.E, Fromme, P, Stevens, R.C, Katritch, V, Karnik, S.S, Cherezov, V, GPCR Network (GPCR) | | Deposit date: | 2015-02-18 | | Release date: | 2015-04-22 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure of the Angiotensin receptor revealed by serial femtosecond crystallography.
Cell, 161, 2015
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6XV9
 | | Crystal structure of the kinase domain of human c-KIT in complex with a type-II inhibitor | | Descriptor: | Mast/stem cell growth factor receptor Kit,Mast/stem cell growth factor receptor Kit, ~{N}-[3-[(dimethylamino)methyl]-5-methyl-phenyl]-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide | | Authors: | Ogg, D.J, Howard, T, McAuley, K, Hoyt, E.A, Thomas, M, Bodnarchuk, M.S, Lewis, H.J, Barratt, D, Deery, M.J, Bernardes, G.J.L, Ward, R.A, Kettle, J.G, Waring, M.J. | | Deposit date: | 2020-01-21 | | Release date: | 2020-05-27 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (3.38 Å) | | Cite: | Alkynyl Benzoxazines and Dihydroquinazolines as Cysteine Targeting Covalent Warheads and Their Application in Identification of Selective Irreversible Kinase Inhibitors.
J.Am.Chem.Soc., 142, 2020
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6X8O
 | | BimBH3 peptide tetramer | | Descriptor: | Bcl-2-like protein 11, THIOCYANATE ION | | Authors: | Robin, A.Y, Westphal, D, Uson, I, Czabotar, P.E. | | Deposit date: | 2020-06-01 | | Release date: | 2020-09-09 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Biophysical Characterization of Pro-apoptotic BimBH3 Peptides Reveals an Unexpected Capacity for Self-Association.
Structure, 29, 2021
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6PLG
 | | Crystal structure of human PHGDH complexed with Compound 15 | | Descriptor: | (2S)-(4-{3-[(4,5-dichloro-1-methyl-1H-indole-2-carbonyl)amino]oxetan-3-yl}phenyl)(pyridin-3-yl)acetic acid, D-3-phosphoglycerate dehydrogenase, D-MALATE | | Authors: | Olland, A, Lakshminarasimhan, D, White, A, Suto, R.K. | | Deposit date: | 2019-06-30 | | Release date: | 2019-07-24 | | Last modified: | 2019-09-04 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Inhibition of 3-phosphoglycerate dehydrogenase (PHGDH) by indole amides abrogates de novo serine synthesis in cancer cells.
Bioorg.Med.Chem.Lett., 29, 2019
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