8T4P
 
 | | Human mitochondrial serine hydroxymethyltransferase (SHMT2) in complex with PLP, glycine and di-glutamate AGF347 inhibitor | | Descriptor: | N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-L-gamma-glutamyl-L-glutamic acid, Serine hydroxymethyltransferase, ... | | Authors: | Katinas, J.M, Dann III, C.E. | | Deposit date: | 2023-06-09 | | Release date: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.801 Å) | | Cite: | Structural Characterization of 5-Substituted Pyrrolo[3,2- d ]pyrimidine Antifolate Inhibitors in Complex with Human Serine Hydroxymethyl Transferase 2.
Biochemistry, 2024
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8TG7
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8RJY
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3899 (compound 58 in publication) | | Descriptor: | 3C-like proteinase nsp5, ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(4-chlorophenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]thiophene-2-carboxamide | | Authors: | Strater, N, Claff, T, Sylvester, K, Mueller, C.E, Guetschow, M, Useini, A. | | Deposit date: | 2023-12-22 | | Release date: | 2024-05-29 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.97 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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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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4YFN
 | | Escherichia coli RNA polymerase in complex with squaramide compound 14 (N-[3,4-dioxo-2-(4-{[4-(trifluoromethyl)benzyl]amino}piperidin-1-yl)cyclobut-1-en-1-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide) | | Descriptor: | DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, DNA-directed RNA polymerase subunit beta', ... | | Authors: | Molodtsov, V, Fleming, P.R, Eyermann, C.J, Ferguson, A.D, Foulk, M.A, McKinney, D.C, Masse, C.E, Buurman, E.T, Murakami, K.S. | | Deposit date: | 2015-02-25 | | Release date: | 2015-03-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.817 Å) | | Cite: | X-ray Crystal Structures of Escherichia coli RNA Polymerase with Switch Region Binding Inhibitors Enable Rational Design of Squaramides with an Improved Fraction Unbound to Human Plasma Protein.
J.Med.Chem., 58, 2015
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8SC9
 | | Structure of PPARG in complex with MTX-531 | | Descriptor: | N-[(5P)-2-chloro-5-(4-{[(1R)-1-phenylethyl]amino}quinazolin-6-yl)pyridin-3-yl]methanesulfonamide, Peroxisome proliferator-activated receptor gamma, SULFATE ION, ... | | Authors: | Whitehead, C.E, Leopold, J. | | Deposit date: | 2023-04-05 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.855 Å) | | Cite: | Structure of PPARG in complex with MTX-531
To Be Published
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8SC7
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4YLI
 | | CL-K1 trimer | | Descriptor: | CALCIUM ION, CHLORIDE ION, Collectin-11, ... | | Authors: | Wallis, R, Girija, U.V, Gingras, A.R, Moody, P.C.E, Marshall, J.E. | | Deposit date: | 2015-03-05 | | Release date: | 2015-04-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Molecular basis of sugar recognition by collectin-K1 and the effects of mutations associated with 3MC syndrome.
Bmc Biol., 13, 2015
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4YX7
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4YMD
 | | CL-K1 trimer bound to man(alpha1-2)man | | Descriptor: | CALCIUM ION, Collectin-11, GLYCEROL, ... | | Authors: | Wallis, R, Venkatraman Girija, U, Gingras, A.R, Moody, P.C.E, Marshall, J.E. | | Deposit date: | 2015-03-06 | | Release date: | 2015-04-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Molecular basis of sugar recognition by collectin-K1 and the effects of mutations associated with 3MC syndrome.
Bmc Biol., 13, 2015
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8TG8
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8TGC
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8TFU
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4YX1
 | | SpaO(SPOA2) | | Descriptor: | CALCIUM ION, Surface presentation of antigens protein SpaO | | Authors: | Notti, R.Q, Stebbins, C.E. | | Deposit date: | 2015-03-21 | | Release date: | 2015-06-03 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | A common assembly module in injectisome and flagellar type III secretion sorting platforms.
Nat Commun, 6, 2015
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5FJQ
 | | Structural and functional analysis of a lytic polysaccharide monooxygenase important for efficient utilization of chitin in Cellvibrio japonicus | | Descriptor: | CARBOHYDRATE BINDING PROTEIN, PUTATIVE, CPB33A, ... | | Authors: | Forsberg, Z, Nelson, C.E, Dalhus, B, Mekasha, S, Loose, J.S.M, Rohr, A.K, Eijsink, V.G.H, Gardner, J.G, Vaaje-Kolstad, G. | | Deposit date: | 2015-10-12 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural and Functional Analysis of a Lytic Polysaccharide Monooxygenase Important for Efficient Utilization of Chitin in Cellvibrio Japonicus
J.Biol.Chem., 291, 2016
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8QDC
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3642 (compound 1 in publication) | | Descriptor: | (phenylmethyl) ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[[iminomethyl-(phenylmethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | Strater, N, Claff, T, Sylvester, K, Mueller, C.E, Guetschow, M. | | Deposit date: | 2023-08-28 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Development of an active-site titrant for SARS-CoV-2 main protease as an indispensable tool for evaluating enzyme kinetics.
Acta Pharm Sin B, 14, 2024
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5FI3
 | | HETEROYOHIMBINE SYNTHASE THAS1 FROM CATHARANTHUS ROSEUS - COMPLEX WITH NADP+ | | Descriptor: | 1,2-ETHANEDIOL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Tetrahydroalstonine synthase, ... | | Authors: | Stavrinides, A, Tatsis, E.C, Caputi, L, Foureau, E, Stevenson, C.E.M, Lawson, D.M, Courdavault, V, O'Connor, S.E. | | Deposit date: | 2015-12-22 | | Release date: | 2016-07-27 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Structural investigation of heteroyohimbine alkaloid synthesis reveals active site elements that control stereoselectivity.
Nat Commun, 7, 2016
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8SC8
 | | Structure of PI3KG in complex with MTX-531 | | Descriptor: | N-[(5P)-2-chloro-5-(4-{[(1R)-1-phenylethyl]amino}quinazolin-6-yl)pyridin-3-yl]methanesulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Whitehead, C.E, Leopold, J. | | Deposit date: | 2023-04-05 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.687 Å) | | Cite: | Structure of PI3KG in complex with MTX-531
To Be Published
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4JRP
 | | Structure of E. coli Exonuclease I in complex with a 5cy-dT13 oligonucleotide | | Descriptor: | 5cy-dT13, Exodeoxyribonuclease I, GLYCEROL, ... | | Authors: | Bell, C.E. | | Deposit date: | 2013-03-21 | | Release date: | 2013-05-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structures of Escherichia coli exonuclease I in complex with single-stranded DNA provide insights into the mechanism of processive digestion.
Nucleic Acids Res., 41, 2013
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2OCV
 | | Structural basis of Na+ activation mimicry in murine thrombin | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Thrombin | | Authors: | Marino, F, Chen, Z, Ergenekan, C.E, Bush, L.A, Mathews, F.S, Di Cera, E. | | Deposit date: | 2006-12-21 | | Release date: | 2007-04-10 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural basis of na+ activation mimicry in murine thrombin.
J.Biol.Chem., 282, 2007
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4X8A
 | | NavMS pore and C-terminal domain grown from protein purified in LiCl | | Descriptor: | HEGA-10, Ion transport protein, NONAETHYLENE GLYCOL, ... | | Authors: | Naylor, C.E, Bagneris, C, Wallace, B.A. | | Deposit date: | 2014-12-10 | | Release date: | 2016-03-09 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.02 Å) | | Cite: | Molecular basis of ion permeability in a voltage-gated sodium channel.
Embo J., 35, 2016
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8Q71
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GC-67 | | Descriptor: | (2~{S})-1-(3,4-dichlorophenyl)-4-(4-methoxypyridin-3-yl)carbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Strater, N, Muller, C.E, Sylvester, K, Weisse, R.H, Useini, A, Gao, S, Song, L, Liu, Z, Zhan, P. | | Deposit date: | 2023-08-15 | | Release date: | 2023-12-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.322 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Trisubstituted Piperazine Derivatives as Noncovalent Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors with Improved Antiviral Activity and Favorable Druggability.
J.Med.Chem., 66, 2023
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2O8Z
 | | Bound Structure of CRF1 Extracellular Domain Antagonist | | Descriptor: | cCRF(30-41) Peptide | | Authors: | Mesleh, M.F, Shirley, W.A, Heise, C.E, Ling, N, Maki, R.A, Laura, R.P. | | Deposit date: | 2006-12-12 | | Release date: | 2006-12-26 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | NMR structural characterization of a minimal peptide antagonist bound to the extracellular domain of the corticotropin-releasing factor1 receptor.
J.Biol.Chem., 282, 2007
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4YXA
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4JRQ
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