8R5J
 
 | | Crystal structure of MERS-CoV main protease | | Descriptor: | Non-structural protein 11 | | Authors: | Balcomb, B.H, Fairhead, M, Koekemoer, L, Lithgo, R.M, Aschenbrenner, J.C, Chandran, A.V, Godoy, A.S, Lukacik, P, Marples, P.G, Mazzorana, M, Ni, X, Strain-Damerell, C, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Fearon, D, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-11-16 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.898 Å) | | Cite: | Crystal structure of MERS-CoV main protease
To Be Published
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8QKE
 | | PvSub1 Catalytic Domain in Complex with Peptidomimetic Inhibitor (MH-13) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Peptidomimetic Inhibitor (MH-13), ... | | Authors: | Batista, F.A, Martinez, M, Bouillon, A, Mechaly, A, Alzari, P.M, Haouz, A, Barale, J.C. | | Deposit date: | 2023-09-15 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.504 Å) | | Cite: | Insights from structure-activity relationships and the binding mode of peptidic alpha-ketoamide inhibitors of the malaria drug target subtilisin-like SUB1.
Eur.J.Med.Chem., 269, 2024
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8QKG
 | | PvSub1 Catalytic Domain in Complex with Peptidomimetic Inhibitor (MAM-125) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Peptidomimetic Inhibitor (MAM-125), ... | | Authors: | Batista, F.A, Martinez, M, Bouillon, A, Mechaly, A, Alzari, P.M, Haouz, A, Barale, J.C. | | Deposit date: | 2023-09-15 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.538 Å) | | Cite: | Insights from structure-activity relationships and the binding mode of peptidic alpha-ketoamide inhibitors of the malaria drug target subtilisin-like SUB1.
Eur.J.Med.Chem., 269, 2024
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8QKJ
 | | PvSub1 Catalytic Domain in Complex with Peptidomimetic Inhibitor (MAM-133) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Peptidomimetic Inhibitor (MAM-133), ... | | Authors: | Batista, F.A, Martinez, M, Bouillon, A, Mechaly, A, Alzari, P.M, Haouz, A, Barale, J.C. | | Deposit date: | 2023-09-15 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.767 Å) | | Cite: | Insights from structure-activity relationships and the binding mode of peptidic alpha-ketoamide inhibitors of the malaria drug target subtilisin-like SUB1.
Eur.J.Med.Chem., 269, 2024
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1AIV
 | | APO OVOTRANSFERRIN | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, OVOTRANSFERRIN | | Authors: | Kurokawa, H, Dewan, J.C, Mikami, B, Sacchettini, J.C, Hirose, M. | | Deposit date: | 1997-04-28 | | Release date: | 1998-04-29 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structure of hen apo-ovotransferrin. Both lobes adopt an open conformation upon loss of iron
J.Biol.Chem., 274, 1999
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4AWP
 | | Complex of HSP90 ATPase domain with tropane derived inhibitors | | Descriptor: | HEAT SHOCK PROTEIN HSP 90-ALPHA, N-{(3-endo)-8-[5-(benzylcarbamoyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2,5-dimethylbenzene-1,4-dicarboxamide | | Authors: | Lougheed, J.C, Stout, T.J. | | Deposit date: | 2012-06-05 | | Release date: | 2012-08-29 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Discovery of Xl888: A Novel Tropane-Derived Small Molecule Inhibitor of Hsp90.
Bioorg.Med.Chem.Lett., 22, 2012
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4AWO
 | | Complex of HSP90 ATPase domain with tropane derived inhibitors | | Descriptor: | 5-[(2R)-butan-2-ylamino]-N-{(3-endo)-8-[5-(cyclopropylcarbonyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2-methylbenzene-1,4-dicarboxamide, HEAT SHOCK PROTEIN HSP 90-ALPHA | | Authors: | Lougheed, J.C, Stout, T.J. | | Deposit date: | 2012-06-05 | | Release date: | 2012-08-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of Xl888: A Novel Tropane-Derived Small Molecule Inhibitor of Hsp90.
Bioorg.Med.Chem.Lett., 22, 2012
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4AWQ
 | | Complex of HSP90 ATPase domain with tropane derived inhibitors | | Descriptor: | HEAT SHOCK PROTEIN HSP 90-ALPHA, N-benzyl-6-[(3-endo)-3-{[(3-methoxy-2-methylphenyl)carbonyl]amino}-8-azabicyclo[3.2.1]oct-8-yl]pyridine-3-carboxamide | | Authors: | Lougheed, J.C, Stout, T.J. | | Deposit date: | 2012-06-05 | | Release date: | 2012-08-29 | | Last modified: | 2017-06-28 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of Xl888: A Novel Tropane-Derived Small Molecule Inhibitor of Hsp90.
Bioorg.Med.Chem.Lett., 22, 2012
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7AKV
 | | The cryo-EM structure of the Vag8-C1 inhibitor complex | | Descriptor: | Plasma protease C1 inhibitor, Vag8 | | Authors: | Johnson, S, Lea, S.M, Deme, J.C, Furlong, E, Dhillon, A. | | Deposit date: | 2020-10-02 | | Release date: | 2021-06-16 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Molecular Basis for Bordetella pertussis Interference with Complement, Coagulation, Fibrinolytic, and Contact Activation Systems: the Cryo-EM Structure of the Vag8-C1 Inhibitor Complex.
Mbio, 12, 2021
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7AWQ
 | | Structure of the thermostabilized EAAT1 cryst-E386Q mutant in complex with L-ASP, sodium ions and the allosteric inhibitor UCPH101 | | Descriptor: | 2-Amino-5,6,7,8-tetrahydro-4-(4-methoxyphenyl)-7-(naphthalen-1-yl)-5-oxo-4H-chromene-3-carbonitrile, ASPARTIC ACID, BARIUM ION, ... | | Authors: | Canul-Tec, J.C, Legrand, P, Reyes, N. | | Deposit date: | 2020-11-08 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.65 Å) | | Cite: | The ion-coupling mechanism of human excitatory amino acid transporters.
Embo J., 41, 2022
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7AWM
 | | Structure of the thermostabilized EAAT1 cryst mutant in complex with L-ASP, three sodium ions and the allosteric inhibitor UCPH101 | | Descriptor: | 2-Amino-5,6,7,8-tetrahydro-4-(4-methoxyphenyl)-7-(naphthalen-1-yl)-5-oxo-4H-chromene-3-carbonitrile, ASPARTIC ACID, BARIUM ION, ... | | Authors: | Canul-Tec, J.C, Legrand, P, Reyes, N. | | Deposit date: | 2020-11-08 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.25 Å) | | Cite: | The ion-coupling mechanism of human excitatory amino acid transporters.
Embo J., 41, 2022
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7AWN
 | | Structure of the thermostabilized EAAT1 cryst mutant in complex with rubidium and barium and the allosteric inhibitor UCPH101 | | Descriptor: | 2-Amino-5,6,7,8-tetrahydro-4-(4-methoxyphenyl)-7-(naphthalen-1-yl)-5-oxo-4H-chromene-3-carbonitrile, BARIUM ION, Excitatory amino acid transporter 1,Neutral amino acid transporter B(0),Excitatory amino acid transporter 1, ... | | Authors: | Canul-Tec, J.C, Legrand, P, Reyes, N. | | Deposit date: | 2020-11-08 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.92 Å) | | Cite: | The ion-coupling mechanism of human excitatory amino acid transporters.
Embo J., 41, 2022
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7AWL
 | | Structure of the thermostabilized EAAT1 cryst-II mutant in complex with barium and the allosteric inhibitor UCPH101 | | Descriptor: | 2-Amino-5,6,7,8-tetrahydro-4-(4-methoxyphenyl)-7-(naphthalen-1-yl)-5-oxo-4H-chromene-3-carbonitrile, BARIUM ION, Excitatory amino acid transporter 1, ... | | Authors: | Canul-Tec, J.C, Legrand, P, Reyes, N. | | Deposit date: | 2020-11-08 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | The ion-coupling mechanism of human excitatory amino acid transporters.
Embo J., 41, 2022
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7AWP
 | | Structure of the thermostabilized EAAT1 cryst-II mutant in complex with rubidium and barium ions and the allosteric inhibitor UCPH101 | | Descriptor: | 2-Amino-5,6,7,8-tetrahydro-4-(4-methoxyphenyl)-7-(naphthalen-1-yl)-5-oxo-4H-chromene-3-carbonitrile, BARIUM ION, Excitatory amino acid transporter 1,Neutral amino acid transporter B(0),Excitatory amino acid transporter 1, ... | | Authors: | Canul-Tec, J.C, Legrand, P, Reyes, N. | | Deposit date: | 2020-11-08 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.91 Å) | | Cite: | The ion-coupling mechanism of human excitatory amino acid transporters.
Embo J., 41, 2022
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5HN1
 | | Crystal structure of Interleukin-37 | | Descriptor: | Interleukin-37, SULFATE ION | | Authors: | Ellisdon, A.M, Nold-Petry, C.A, Nold, M.F, Whisstock, J.C. | | Deposit date: | 2016-01-17 | | Release date: | 2017-02-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Homodimerization attenuates the anti-inflammatory activity of interleukin-37.
Sci Immunol, 2, 2017
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7BE6
 | | Structure of DDR1 receptor tyrosine kinase in complex with inhibitor SR159 | | Descriptor: | 1,2-ETHANEDIOL, 5-amino-N-(4-(((2S)-4-cyclohexyl-1-((1-(methylsulfonyl)piperidin-3-yl)amino)-1-oxobutan-2-yl)carbamoyl)benzyl)-1-phenyl-1H-pyrazole-4-carboxamide, Epithelial discoidin domain-containing receptor 1, ... | | Authors: | Pinkas, D.M, Bufton, J.C, Roehm, S, Joerger, A.C, Knapp, S, Bullock, A.N, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-22 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.87081933 Å) | | Cite: | Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe.
J.Med.Chem., 64, 2021
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7BC6
 | | Cryo-EM structure of the outward open proton coupled folate transporter at pH 7.5 | | Descriptor: | Proton-coupled folate transporter, nanobody | | Authors: | Parker, J.L, Deme, J.C, Lea, S.M, Newstead, S. | | Deposit date: | 2020-12-18 | | Release date: | 2021-05-12 | | Last modified: | 2021-08-11 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structural basis of antifolate recognition and transport by PCFT.
Nature, 595, 2021
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7BC7
 | | Cryo-EM structure of the proton coupled folate transporter at pH 6.0 bound to pemetrexed | | Descriptor: | 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID, Proton-coupled folate transporter, nanobody | | Authors: | Parker, J.L, Deme, J.C, Lea, S.M, Newstead, S. | | Deposit date: | 2020-12-18 | | Release date: | 2021-05-12 | | Last modified: | 2021-08-11 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural basis of antifolate recognition and transport by PCFT.
Nature, 595, 2021
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7BJ3
 | | ScpA from Streptococcus pyogenes, S512A active site mutant | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, C5a peptidase, CALCIUM ION, ... | | Authors: | Kagawa, T.F, O'Connell, M.R, Cooney, J.C. | | Deposit date: | 2021-01-13 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Enzyme kinetic and binding studies identify determinants of specificity for the immunomodulatory enzyme ScpA, a C5a inactivating bacterial protease.
Comput Struct Biotechnol J, 19, 2021
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6G94
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6HSD
 | | Crystal structure of the oxidized form of the transcription regulator RsrR | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Volbeda, A, Fontecilla-Camps, J.C. | | Deposit date: | 2018-09-30 | | Release date: | 2019-01-30 | | Last modified: | 2019-02-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal Structure of the Transcription Regulator RsrR Reveals a [2Fe-2S] Cluster Coordinated by Cys, Glu, and His Residues.
J. Am. Chem. Soc., 141, 2019
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5MXX
 | | Crystal structure of human SR protein kinase 1 (SRPK1) in complex with compound 1 | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide, ... | | Authors: | Tallant, C, Redondo, C, Batson, J, Toop, H.D, Babaebi-Jadidib, R, Savitsky, P, Elkins, J.M, Newman, J.A, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bates, D.O, Morris, J.C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-01-25 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Development of Potent, Selective SRPK1 Inhibitors as Potential Topical Therapeutics for Neovascular Eye Disease.
ACS Chem. Biol., 12, 2017
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5N07
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5N08
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1ANF
 | | MALTODEXTRIN BINDING PROTEIN WITH BOUND MALTOSE | | Descriptor: | MALTODEXTRIN-BINDING PROTEIN, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Spurlino, J.C, Quiocho, F.A. | | Deposit date: | 1997-06-25 | | Release date: | 1997-12-24 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Extensive features of tight oligosaccharide binding revealed in high-resolution structures of the maltodextrin transport/chemosensory receptor.
Structure, 5, 1997
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