6S9W
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6SAM
| Structure of human butyrylcholinesterase in complex with 1-(2,3-dihydro-1H-inden2-yl)piperidin-3-yl N-phenyl carbamate | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Cholinesterase, ... | Authors: | Brazzolotto, X, Kosak, U, Strasek, N, Knez, D, Gobec, S, Nachon, F. | Deposit date: | 2019-07-17 | Release date: | 2020-04-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | N-alkylpiperidine carbamates as potential anti-Alzheimer's agents. Eur.J.Med.Chem., 197, 2020
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3L02
| Crystal structure of N-acetyl-L-ornithine transcarbamylase E92A mutant complexed with carbamyl phosphate and N-succinyl-L-norvaline | Descriptor: | N-(3-CARBOXYPROPANOYL)-L-NORVALINE, N-acetylornithine carbamoyltransferase, PHOSPHORIC ACID MONO(FORMAMIDE)ESTER, ... | Authors: | Shi, D, Yu, X, Allewell, N.M, Tuchman, M. | Deposit date: | 2009-12-09 | Release date: | 2010-03-31 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A single mutation in the active site swaps the substrate specificity of N-acetyl-L-ornithine transcarbamylase and N-succinyl-L-ornithine transcarbamylase. Protein Sci., 16, 2007
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3L0J
| Crystal structure of orphan nuclear receptor RORgamma in complex with natural ligand | Descriptor: | (3alpha,8alpha,22R)-cholest-5-ene-3,22-diol, Nuclear receptor ROR-gamma, Nuclear receptor coactivator 2 | Authors: | Martynowski, D, Li, Y. | Deposit date: | 2009-12-10 | Release date: | 2010-03-16 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural basis for hydroxycholesterols as natural ligands of orphan nuclear receptor RORgamma. Mol.Endocrinol., 24, 2010
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6SBU
| X-ray Structure of Human LDHA with an Allosteric Inhibitor (Compound 3) | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-[[4-[(5-chloranylthiophen-2-yl)carbonylamino]-1,3-bis(oxidanylidene)isoindol-2-yl]methyl]benzoic acid, L-lactate dehydrogenase A chain | Authors: | Friberg, A, Puetter, V, Nguyen, D, Rehwinkel, H. | Deposit date: | 2019-07-22 | Release date: | 2020-06-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.91 Å) | Cite: | Structural Evidence for Isoform-Selective Allosteric Inhibition of Lactate Dehydrogenase A. Acs Omega, 5, 2020
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6SDT
| HUMAN CARBONIC ANHYDRASE VII IN COMPLEX WITH A SULFONAMIDE INHIBITOR | Descriptor: | Carbonic anhydrase 7, ZINC ION, phenyl-(4-sulfamoylphenoxy)phosphinic acid | Authors: | Alterio, V, De Simone, G, Esposito, D. | Deposit date: | 2019-07-29 | Release date: | 2020-06-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Phenyl(thio)phosphon(amid)ate Benzenesulfonamides as Potent and Selective Inhibitors of Human Carbonic Anhydrases II and VII Counteract Allodynia in a Mouse Model of Oxaliplatin-Induced Neuropathy. J.Med.Chem., 63, 2020
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6SCJ
| The structure of human thyroglobulin | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Thyroglobulin, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Coscia, F, Turk, D, Lowe, J. | Deposit date: | 2019-07-24 | Release date: | 2020-02-12 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | The structure of human thyroglobulin. Nature, 578, 2020
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6SHC
| Crystal structure of human IRE1 luminal domain Q105C | Descriptor: | Serine/threonine-protein kinase/endoribonuclease IRE1 | Authors: | Yan, Y, Ron, D. | Deposit date: | 2019-08-06 | Release date: | 2020-01-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.55 Å) | Cite: | Unstructured regions in IRE1 alpha specify BiP-mediated destabilisation of the luminal domain dimer and repression of the UPR. Elife, 8, 2019
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6EW8
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6SDV
| W-formate dehydrogenase from Desulfovibrio vulgaris - Formate reduced form | Descriptor: | 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, DI(HYDROXYETHYL)ETHER, Formate dehydrogenase, ... | Authors: | Oliveira, A.R, Mota, C, Mourato, C, Domingos, R.M, Santos, M.F.A, Gesto, D, Guigliarelli, B, Santos-Silva, T, Romao, M.J, Pereira, I.C. | Deposit date: | 2019-07-29 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Towards the mechanistic understanding of enzymatic CO2 reduction Acs Catalysis, 2020
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6F7B
| Crystal structure of the human Bub1 kinase domain in complex with BAY 1816032 | Descriptor: | 2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol, MAGNESIUM ION, Mitotic checkpoint serine/threonine-protein kinase BUB1 | Authors: | Holton, S.J, Siemeister, G, Mengel, A, Bone, W, Schroeder, J, Zitzmann-Kolbe, S, Briem, H, Fernandez-Montalvan, A, Prechtl, S, Moenning, U, von Ahsen, O, Johanssen, J, Cleve, A, Puetter, V, Hitchcock, M, von Nussbaum, F, Brands, M, Mumberg, D, Ziegelbauer, K. | Deposit date: | 2017-12-08 | Release date: | 2018-12-19 | Last modified: | 2021-05-05 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Inhibition of BUB1 Kinase by BAY 1816032 Sensitizes Tumor Cells toward Taxanes, ATR, and PARP InhibitorsIn VitroandIn Vivo. Clin.Cancer Res., 25, 2019
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6S8A
| Crystal Structure of EGFR-T790M/C797S in Complex with Covalent Pyrrolopyrimidine 19h | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, ~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2019-07-09 | Release date: | 2019-10-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S. Chem Sci, 10, 2019
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6EY8
| Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation | Descriptor: | DIMETHYL SULFOXIDE, Heat shock protein HSP 90-alpha, SULFATE ION, ... | Authors: | Musil, D, Lehmann, M, Buchstaller, H.-P. | Deposit date: | 2017-11-11 | Release date: | 2018-05-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations. J Chem Theory Comput, 14, 2018
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6F9G
| Ligand binding domain of P. putida KT2440 polyamine chemorecpetors McpU in complex putrescine. | Descriptor: | 1,4-DIAMINOBUTANE, ACETATE ION, GLYCEROL, ... | Authors: | Gavira, J.A, Conejero-Muriel, M.T, Ortega, A, Martin-Mora, D, Corral-Lugo, A, Morel, B, Krell, T. | Deposit date: | 2017-12-14 | Release date: | 2018-03-28 | Last modified: | 2018-06-13 | Method: | X-RAY DIFFRACTION (2.388 Å) | Cite: | Structural Basis for Polyamine Binding at the dCACHE Domain of the McpU Chemoreceptor from Pseudomonas putida. J. Mol. Biol., 430, 2018
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3KB2
| Crystal Structure of YorR protein in complex with phosphorylated GDP from Bacillus subtilis, Northeast Structural Genomics Consortium Target SR256 | Descriptor: | GUANOSINE-3'-MONOPHOSPHATE-5'-DIPHOSPHATE, MAGNESIUM ION, SPBc2 prophage-derived uncharacterized protein yorR | Authors: | Forouhar, F, Friedman, D, Seetharaman, J, Janjua, J, Xiao, R, Cunningham, K, Ma, L, Ho, C, Everett, J.K, Nair, R, Acton, T.B, Rost, B, Montelione, G.T, Tong, L, Hunt, J.F, Northeast Structural Genomics Consortium (NESG) | Deposit date: | 2009-10-20 | Release date: | 2009-10-27 | Last modified: | 2019-07-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Northeast Structural Genomics Consortium Target SR256 To be Published
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6F05
| ARABIDOPSIS THALIANA GSTF9, GSO3 BOUND | Descriptor: | CHLORIDE ION, GLUTATHIONE SULFONIC ACID, GLYCEROL, ... | Authors: | Tossounian, M.A, Wahni, K, VanMolle, I, Vertommen, D, Rosado, L, Messens, J. | Deposit date: | 2017-11-17 | Release date: | 2018-08-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Redox-regulated methionine oxidation of Arabidopsis thaliana glutathione transferase Phi9 induces H-site flexibility. Protein Sci., 28, 2019
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6S9F
| Drosophila OTK, extracellular domains 3-5 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, SULFATE ION, Tyrosine-protein kinase-like otk | Authors: | Rozbesky, D, Jones, E.Y. | Deposit date: | 2019-07-12 | Release date: | 2020-03-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.969 Å) | Cite: | Drosophila OTK Is a Glycosaminoglycan-Binding Protein with High Conformational Flexibility. Structure, 28, 2020
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6S9X
| Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 15c | Descriptor: | RAC-alpha serine/threonine-protein kinase, ~{N}-[3-[1-[[4-[5-[(4-hydroxyphenyl)methyl]-6-oxidanylidene-2-phenyl-1~{H}-pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide | Authors: | Landel, I, Mueller, M.P, Rauh, D. | Deposit date: | 2019-07-15 | Release date: | 2019-10-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Covalent-Allosteric Inhibitors to Achieve Akt Isoform-Selectivity. Angew.Chem.Int.Ed.Engl., 58, 2019
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6EVB
| Structure of E282Q A. niger Fdc1 with prFMN in the iminium form | Descriptor: | 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, Ferulic acid decarboxylase 1, MANGANESE (II) ION, ... | Authors: | Bailey, S.S, Leys, D, Payne, K.A.P. | Deposit date: | 2017-11-01 | Release date: | 2017-12-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | The role of conserved residues in Fdc decarboxylase in prenylated flavin mononucleotide oxidative maturation, cofactor isomerization, and catalysis. J. Biol. Chem., 293, 2018
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3JD0
| Glutamate dehydrogenase in complex with GTP | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, Glutamate dehydrogenase 1, mitochondrial | Authors: | Borgnia, M.J, Banerjee, S, Merk, A, Matthies, D, Bartesaghi, A, Rao, P, Pierson, J, Earl, L.A, Falconieri, V, Subramaniam, S, Milne, J.L.S. | Deposit date: | 2016-03-28 | Release date: | 2016-04-27 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (3.47 Å) | Cite: | Using Cryo-EM to Map Small Ligands on Dynamic Metabolic Enzymes: Studies with Glutamate Dehydrogenase. Mol.Pharmacol., 89, 2016
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3JD4
| Glutamate dehydrogenase in complex with NADH and GTP, closed conformation | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, GUANOSINE-5'-TRIPHOSPHATE, Glutamate dehydrogenase 1, ... | Authors: | Borgnia, M.J, Banerjee, S, Merk, A, Matthies, D, Bartesaghi, A, Rao, P, Pierson, J, Earl, L.A, Falconieri, V, Subramaniam, S, Milne, J.L.S. | Deposit date: | 2016-03-28 | Release date: | 2016-04-27 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Using Cryo-EM to Map Small Ligands on Dynamic Metabolic Enzymes: Studies with Glutamate Dehydrogenase. Mol.Pharmacol., 89, 2016
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6SBV
| X-ray Structure of Human LDH-A with an Allosteric Inhibitor (Compound 7) | Descriptor: | L-lactate dehydrogenase A chain, ~{N}-[3-[(7-nitrodibenzofuran-2-yl)sulfonylamino]phenyl]-1-oxidanyl-cyclopropane-1-carboxamide | Authors: | Friberg, A, Puetter, V, Nguyen, D, Rehwinkel, H. | Deposit date: | 2019-07-22 | Release date: | 2020-06-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural Evidence for Isoform-Selective Allosteric Inhibition of Lactate Dehydrogenase A. Acs Omega, 5, 2020
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6EW7
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3K7A
| Crystal Structure of an RNA polymerase II-TFIIB complex | Descriptor: | DNA-directed RNA polymerase II subunit RPB1, DNA-directed RNA polymerase II subunit RPB11, DNA-directed RNA polymerase II subunit RPB2, ... | Authors: | Liu, X, Bushnell, D.A, Wang, D, Calero, G, Kornberg, R.D. | Deposit date: | 2009-10-12 | Release date: | 2009-11-24 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.8 Å) | Cite: | Structure of an RNA polymerase II-TFIIB complex and the transcription initiation mechanism. Science, 327, 2010
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6EV5
| Crystal structure of E282Q A. niger Fdc1 with prFMN in the hydroxylated form | Descriptor: | Ferulic acid decarboxylase 1, MANGANESE (II) ION, POTASSIUM ION, ... | Authors: | Bailey, S.S, Leys, D, Payne, K.A.P. | Deposit date: | 2017-11-01 | Release date: | 2017-12-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.28 Å) | Cite: | The role of conserved residues in Fdc decarboxylase in prenylated flavin mononucleotide oxidative maturation, cofactor isomerization, and catalysis. J. Biol. Chem., 293, 2018
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