7KUW
 
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5YY9
 | | Crystal structure of Tandem Tudor Domain of human UHRF1 in complex with LIG1-K126me3 | | Descriptor: | E3 ubiquitin-protein ligase UHRF1, Ligase 1 | | Authors: | Kori, S, Defossez, P.A, Arita, K. | | Deposit date: | 2017-12-08 | | Release date: | 2018-12-12 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.653 Å) | | Cite: | Structure of the UHRF1 Tandem Tudor Domain Bound to a Methylated Non-histone Protein, LIG1, Reveals Rules for Binding and Regulation.
Structure, 27, 2019
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8ORC
 | | Mus Musculus Acetylcholinesterase in complex with AL237 | | Descriptor: | 1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea, 2,5,8,11,14,17,20,23-OCTAOXAPENTACOSAN-25-OL, 2-(2-METHOXYETHOXY)ETHANOL, ... | | Authors: | Ekstrom, F.E, Linusson, A. | | Deposit date: | 2023-04-13 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Enzyme Dynamics Determine Potency and Selectivity of Inhibitors Targeting Disease-Transmitting Mosquitoes
To Be Published
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1A2O
 | | STRUCTURAL BASIS FOR METHYLESTERASE CHEB REGULATION BY A PHOSPHORYLATION-ACTIVATED DOMAIN | | Descriptor: | CHEB METHYLESTERASE | | Authors: | Djordjevic, S, Goudreau, P.N, Xu, Q, Stock, A.M, West, A.H. | | Deposit date: | 1998-01-06 | | Release date: | 1998-04-29 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural basis for methylesterase CheB regulation by a phosphorylation-activated domain.
Proc.Natl.Acad.Sci.USA, 95, 1998
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6BYE
 | | Crystal structure of the GH2 exo-beta-mannanase from Xanthomonas axonopodis pv. citri in complex with mannose | | Descriptor: | ACETATE ION, Beta-mannosidase, beta-D-mannopyranose | | Authors: | Domingues, M.N, Vieira, P.S, Morais, M.A.B, Murakami, M.T. | | Deposit date: | 2017-12-20 | | Release date: | 2018-07-18 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.126 Å) | | Cite: | Structural basis of exo-beta-mannanase activity in the GH2 family.
J. Biol. Chem., 293, 2018
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7KT3
 | | DNA Polymerase Mu, 8-oxodGTP:At Pre-Catalytic Ground State Ternary Complex, 20 mM Ca2+ (120min) | | Descriptor: | 1,2-ETHANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Jamsen, J.A, Wilson, S.H. | | Deposit date: | 2020-11-24 | | Release date: | 2021-12-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.879 Å) | | Cite: | Watching a double strand break repair polymerase insert a pro-mutagenic oxidized nucleotide.
Nat Commun, 12, 2021
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7KT7
 | | DNA Polymerase Mu, 8-oxodGTP:At Reaction State Ternary Complex, 50 mM Mg2+ (60min) | | Descriptor: | 1,2-ETHANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Jamsen, J.A, Wilson, S.H. | | Deposit date: | 2020-11-24 | | Release date: | 2021-12-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Watching a double strand break repair polymerase insert a pro-mutagenic oxidized nucleotide.
Nat Commun, 12, 2021
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4UCN
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6SZR
 | | Crystal structure of YTHDC1 with fragment 9 (DHU_DC1_107) | | Descriptor: | 6-[[methyl-(phenylmethyl)amino]methyl]-5~{H}-pyrimidine-2,4-dione, SULFATE ION, YTH domain-containing protein 1 | | Authors: | Bedi, R.K, Huang, D, Sledz, P, Caflisch, A. | | Deposit date: | 2019-10-02 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments.
Acs Chem.Biol., 15, 2020
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10GS
 | | HUMAN GLUTATHIONE S-TRANSFERASE P1-1, COMPLEX WITH TER117 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLUTATHIONE S-TRANSFERASE P1-1, L-gamma-glutamyl-S-benzyl-N-[(S)-carboxy(phenyl)methyl]-L-cysteinamide | | Authors: | Oakley, A, Parker, M. | | Deposit date: | 1997-08-14 | | Release date: | 1998-09-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The structures of human glutathione transferase P1-1 in complex with glutathione and various inhibitors at high resolution.
J.Mol.Biol., 274, 1997
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6SZ2
 | | Crystal structure of YTHDC1 with fragment 3 (DHU_DC1_149) | | Descriptor: | SULFATE ION, YTH domain-containing protein 1, ~{N}-methyl-1,6-naphthyridin-4-amine | | Authors: | Bedi, R.K, Huang, D, Sledz, P, Caflisch, A. | | Deposit date: | 2019-10-01 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments.
Acs Chem.Biol., 15, 2020
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6T06
 | | Crystal structure of YTHDC1 with fragment 19 (DHU_DC1_045) | | Descriptor: | 3-imidazolidin-2-yl-2~{H}-indazole, SULFATE ION, YTHDC1 | | Authors: | Bedi, R.K, Huang, D, Sledz, P, Caflisch, A. | | Deposit date: | 2019-10-02 | | Release date: | 2020-03-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Selectively Disrupting m6A-Dependent Protein-RNA Interactions with Fragments.
Acs Chem.Biol., 15, 2020
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6C01
 | | Human ectonucleotide pyrophosphatase / phosphodiesterase 3 (ENPP3, NPP3, CD203c) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-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, ... | | Authors: | Gorelik, A, Randriamihaja, A, Illes, K, Nagar, B. | | Deposit date: | 2017-12-27 | | Release date: | 2018-05-02 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis for nucleotide recognition by the ectoenzyme CD203c.
FEBS J., 285, 2018
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5AA3
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6X2N
 | | Mfd-bound E.coli RNA polymerase elongation complex - I state | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, DNA (64-MER), DNA-directed RNA polymerase subunit alpha, ... | | Authors: | Llewellyn, E, Chen, J, Kang, J.Y, Darst, S.A. | | Deposit date: | 2020-05-20 | | Release date: | 2021-02-03 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Structural basis for transcription complex disruption by the Mfd translocase.
Elife, 10, 2021
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1AI3
 | | ORBITAL STEERING IN THE CATALYTIC POWER OF ENZYMES: SMALL STRUCTURAL CHANGES WITH LARGE CATALYTIC CONSEQUENCES | | Descriptor: | ISOCITRATE DEHYDROGENASE, ISOCITRIC ACID, MAGNESIUM ION, ... | | Authors: | Stoddard, B.L, Mesecar, A, Koshland Junior, D.E. | | Deposit date: | 1997-04-30 | | Release date: | 1997-11-12 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Orbital steering in the catalytic power of enzymes: small structural changes with large catalytic consequences.
Science, 277, 1997
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6C1E
 | | NavAb NormoPP mutant | | Descriptor: | (3ALPHA,5ALPHA,7ALPHA,8ALPHA,12ALPHA,14BETA,17ALPHA)-3,7,12-TRIHYDROXYCHOL-1-EN-24-AMIDE, 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 5-BETA-24-NOR-CHOLANE-3(ALPHA),7(ALPHA),12(ALPHA)-TRIOL, ... | | Authors: | Catterall, W.A, Zheng, N, Jiang, D, Gamal El-Din, T.M. | | Deposit date: | 2018-01-04 | | Release date: | 2018-05-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | Structural basis for gating pore current in periodic paralysis.
Nature, 557, 2018
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1A46
 | | THROMBIN COMPLEXED WITH HIRUGEN AND A BETA-STRAND MIMETIC INHIBITOR | | Descriptor: | (1S,7S)-7-amino-N-[(2R,3S)-7-amino-1-(cyclohexylamino)-2-hydroxy-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide, ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), ... | | Authors: | St Charles, R, Matthews, J.H, Zhang, E, Tulinsky, A, Kahn, M. | | Deposit date: | 1998-02-11 | | Release date: | 1998-05-27 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Bound structures of novel P3-P1' beta-strand mimetic inhibitors of thrombin.
J.Med.Chem., 42, 1999
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7SR9
 | | Human alpha-thrombin with 180- and 220- loops replaced with homologous loops from protein C | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, SULFATE ION, ... | | Authors: | Di Cera, E, Ruben, E.A, Chen, Z. | | Deposit date: | 2021-11-08 | | Release date: | 2021-12-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The active site region plays a critical role in Na + binding to thrombin.
J.Biol.Chem., 298, 2022
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19GS
 | | Glutathione s-transferase p1-1 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3,3'-(4,5,6,7-TETRABROMO-3-OXO-1(3H)-ISOBENZOFURANYLIDENE)BIS [6-HYDROXYBENZENESULFONIC ACID]ANION, GLUTATHIONE, ... | | Authors: | Oakley, A.J, Lo Bello, M, Parker, M.W. | | Deposit date: | 1997-12-14 | | Release date: | 1998-12-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The ligandin (non-substrate) binding site of human Pi class glutathione transferase is located in the electrophile binding site (H-site).
J.Mol.Biol., 291, 1999
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4ZZU
 | | Geotrichum candidum Cel7A structure complex with thio-linked cellotetraose at 1.4A | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CELLOBIOHYDROLASE I, ... | | Authors: | Borisova, A.S, Stahlberg, J. | | Deposit date: | 2015-04-14 | | Release date: | 2015-09-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | Sequencing, Biochemical Characterization, Crystal Structure and Molecular Dynamics of Cellobiohydrolase Cel7A from Geotrichum Candidum 3C.
FEBS J., 282, 2015
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5A0A
 | | Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-[(6R)-5-ethanoyl-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]pyridine-2-carbonitrile, ... | | Authors: | vonNussbaum, F, Li, V.M.-J, Allerheiligen, S, Anlauf, S, Baerfacker, L, Bechem, M, Delbeck, M, Fitzgerald, M.F, Gerisch, M, Gielen-Haertwig, H, Haning, H, Karthaus, D, Lang, D, Lustig, K, Meibom, D, Mittendorf, J, Rosentreter, U, Schaefer, M, Schaefer, S, Schamberger, J, Telan, L.A, Tersteegen, A. | | Deposit date: | 2015-04-17 | | Release date: | 2015-08-19 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases.
ChemMedChem, 10, 2015
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6WKS
 | | Structure of SARS-CoV-2 nsp16/nsp10 in complex with RNA cap analogue (m7GpppA) and S-adenosylmethionine | | Descriptor: | 1,2-ETHANEDIOL, 2'-O-methyltransferase, ADENOSINE, ... | | Authors: | Gupta, Y.K, Viswanathan, T, Arya, S, Qi, S, Misra, A, Chan, S.-H. | | Deposit date: | 2020-04-16 | | Release date: | 2020-05-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis of RNA cap modification by SARS-CoV-2.
Nat Commun, 11, 2020
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5FPV
 | | Crystal structure of human JMJD2A in complex with compound KDOAM20A | | Descriptor: | 2-{[(2-{[(E)-2-(dimethylamino)ethenyl](ethyl)amino}-2-oxoethyl)amino]methyl}pyridine-4-carboxylic acid, LYSINE-SPECIFIC DEMETHYLASE 4A, MANGANESE (II) ION, ... | | Authors: | Srikannathasan, V, Gileadi, C, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U. | | Deposit date: | 2015-12-03 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development.
Nat.Chem.Biol., 12, 2016
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5AMN
 | | The Discovery of 2-Substituted Phenol Quinazolines as Potent and Selective RET Kinase Inhibitors | | Descriptor: | 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE, FORMIC ACID, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE RECEPTOR RET | | Authors: | Newton, R, Bowler, K, Burns, E.M, Chapman, P, Fairweather, E, Fritzl, S, Goldberg, K, Hamilton, N.M, Holt, S.V, Hopkins, G.V, Jones, S.D, Jordan, A.M, Lyons, A, McDonald, N.Q, Maguire, L.A, Mould, D.P, Purkiss, A.G, Small, H.F, Stowell, A, Thomson, G.J, Waddell, I.D, Waszkowycz, B, Watson, A.J, Ogilvie, D.J. | | Deposit date: | 2015-03-11 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | The discovery of 2-substituted phenol quinazolines as potent RET kinase inhibitors with improved KDR selectivity.
Eur J Med Chem, 112, 2016
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