5NGS
 
 | | Crystal structure of human MTH1 in complex with inhibitor 6-[(2-phenylethyl)sulfanyl]-7H-purin-2-amine | | Descriptor: | 6-(2-phenylethylsulfanyl)-7~{H}-purin-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase, ACETATE ION, ... | | Authors: | Gustafsson, R, Rudling, A, Almlof, I, Homan, E, Scobie, M, Warpman Berglund, U, Helleday, T, Carlsson, J, Stenmark, P. | | Deposit date: | 2017-03-20 | | Release date: | 2017-10-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Fragment-Based Discovery and Optimization of Enzyme Inhibitors by Docking of Commercial Chemical Space.
J. Med. Chem., 60, 2017
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4YBS
 | | Crystal structure of TRIM24 PHD-bromodomain complexed with N-{1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-1,2-dimethyl-1H-imidazole-4-sulfonamide (7g) | | Descriptor: | DIMETHYL SULFOXIDE, N-{1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}-1,2-dimethyl-1H-imidazole-4-sulfonamide, Transcription intermediary factor 1-alpha, ... | | Authors: | Poncet-Montange, G, Palmer, W, Jones, P. | | Deposit date: | 2015-02-19 | | Release date: | 2015-06-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor.
J.Med.Chem., 59, 2016
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4YCW
 | | Crystal structure of cladosporin in complex with plasmodium like human lysyl-tRNA synthetase mutant | | Descriptor: | Aminoacyl tRNA synthase complex-interacting multifunctional protein 2, LYSINE, Lysine--tRNA ligase, ... | | Authors: | Fang, P, Wang, J, Guo, M. | | Deposit date: | 2015-02-20 | | Release date: | 2015-06-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural Basis for Specific Inhibition of tRNA Synthetase by ATP Competitive Inhibitor
Chem.Biol., 22, 2015
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6CFM
 | | Crystal Structure of the Human vaccinia-related kinase bound to a propynyl-pteridinone inhibitor | | Descriptor: | (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one, CHLORIDE ION, GLYCEROL, ... | | Authors: | Counago, R.M, dos Reis, C.V, de Souza, G.P, Azevedo, A, Guimaraes, C, Mascarello, A, Gama, F, Ferreira, M, Massirer, K.B, Arruda, P, Edwards, A.M, Elkins, J.M, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-02-15 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Crystal Structure of the Human vaccinia-related kinase bound to a propynyl-pteridinone inhibitor
To Be Published
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3KOH
 | | Cytochrome P450 2E1 with omega-imidazolyl octanoic acid | | Descriptor: | 8-(1H-imidazol-1-yl)octanoic acid, Cytochrome P450 2E1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Scott, E.E, Porubsky, P.R. | | Deposit date: | 2009-11-13 | | Release date: | 2010-05-12 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Human cytochrome P450 2E1 structures with fatty acid analogs reveal a previously unobserved binding mode.
J.Biol.Chem., 285, 2010
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7BU1
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1ZNJ
 | | INSULIN, MONOCLINIC CRYSTAL FORM | | Descriptor: | CHLORIDE ION, INSULIN, PHENOL, ... | | Authors: | Turkenburg, M.G.W, Whittingham, J.L, Turkenburg, J.P, Dodson, G.G, Derewenda, U, Smith, G.D, Dodson, E.J, Derewenda, Z.S, Xiao, B. | | Deposit date: | 1997-09-23 | | Release date: | 1998-01-28 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure Determination and Refinement of Two Crystal Forms of Native Insulins
To be Published
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5N9I
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5N9U
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5JUB
 | | Crystal structure of ComR from S.thermophilus in complex with DNA and its signalling peptide ComS. | | Descriptor: | ComS, Transcriptional regulator, pComX-for, ... | | Authors: | Talagas, A, Fontaine, L, Ledesma-Garcia, L, Li de la Sierra-Gallay, I, Hols, P, Nessler, S. | | Deposit date: | 2016-05-10 | | Release date: | 2016-10-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Structural Insights into Streptococcal Competence Regulation by the Cell-to-Cell Communication System ComRS.
PLoS Pathog., 12, 2016
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3JRY
 | | Human Serum albumin with bound Sulfate | | Descriptor: | SULFATE ION, Serum albumin | | Authors: | Hein, K.L, Kragh-Hansen, U, Morth, J.P, Nissen, P. | | Deposit date: | 2009-09-09 | | Release date: | 2010-04-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystallographic analysis reveals a unique lidocaine binding site on human serum albumin.
J.Struct.Biol., 171, 2010
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5XMV
 | | Plasmodium vivax SHMT bound with PLP-glycine and GS362 | | Descriptor: | (4~{S})-6-azanyl-4-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5- carbonitrile, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ... | | Authors: | Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F. | | Deposit date: | 2017-05-16 | | Release date: | 2017-11-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs
Chemistry, 23, 2017
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8UJG
 | | X-ray crystal structure of Toxoplasma gondii GalNAc-T3 in complex with UDP-GalNAc, Mn2+, and the mono-glycopeptide Srs13.2 | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-galactopyranose, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Kumar, P, Samara, N.L. | | Deposit date: | 2023-10-11 | | Release date: | 2024-05-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | A Toxoplasma gondii O-glycosyltransferase that modulates bradyzoite cyst wall rigidity is distinct from host homologues.
Nat Commun, 15, 2024
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5NME
 | | 868 TCR in complex with HLA A02 presenting SLYNTVATL | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, GLYCEROL, ... | | Authors: | Rizkallah, P.J, Cole, D.K, Fuller, A, Sewell, A.K. | | Deposit date: | 2017-04-05 | | Release date: | 2017-11-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Dual Molecular Mechanisms Govern Escape at Immunodominant HLA A2-Restricted HIV Epitope.
Front Immunol, 8, 2017
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6VO9
 | | Artificial Metalloproteins with Dinuclear Iron Centers | | Descriptor: | ACETATE ION, Streptavidin, {N-(4-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}butyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}iron(3+) | | Authors: | Miller, K.R, Follmer, A.H, Jasniewski, A.J, Sabuncu, S, Biswas, S, Albert, T, Hendrich, M.P, Moenne-Loccoz, P, Borovik, A.S. | | Deposit date: | 2020-01-30 | | Release date: | 2021-02-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Artificial Metalloproteins with Dinuclear Iron-Hydroxido Centers.
J.Am.Chem.Soc., 143, 2021
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7BHA
 | | Escherichia coli YtfE | | Descriptor: | FE (III) ION, GLYCEROL, Iron-sulfur cluster repair protein YtfE, ... | | Authors: | Silva, L.S.O, Matias, P.M, Romao, C.V, Saraiva, L.M. | | Deposit date: | 2021-01-11 | | Release date: | 2021-04-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Structural Basis of RICs Iron Donation for Iron-Sulfur Cluster Biogenesis.
Front Microbiol, 12, 2021
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4YFX
 | | Escherichia coli RNA polymerase in complex with Myxopyronin B | | 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 (3.844 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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6GN6
 | | Alpha-L-fucosidase isoenzyme 1 from Paenibacillus thiaminolyticus | | Descriptor: | Alpha-L-fucosidase, DI(HYDROXYETHYL)ETHER, HEXAETHYLENE GLYCOL, ... | | Authors: | Kovalova, T, Koval, T, Lipovova, P, Dohnalek, J. | | Deposit date: | 2018-05-30 | | Release date: | 2018-12-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Active site complementation and hexameric arrangement in the GH family 29; a structure-function study of alpha-l-fucosidase isoenzyme 1 from Paenibacillus thiaminolyticus.
Glycobiology, 29, 2019
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7BWZ
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6D2L
 | | Crystal structure of human CARM1 with (S)-SKI-72 | | Descriptor: | (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(benzylamino)methyl]-N-[2-(4-hydroxyphenyl)ethyl]hexanamide, GLYCEROL, Histone-arginine methyltransferase CARM1, ... | | Authors: | DONG, A, ZENG, H, WALKER, J.R, Hutchinson, A, Seitova, A, LUO, M, CAI, X.C, KE, W, WANG, J, SHI, C, ZHENG, W, LEE, J.P, IBANEZ, G, Bountra, C, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-04-13 | | Release date: | 2018-05-23 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A chemical probe of CARM1 alters epigenetic plasticity against breast cancer cell invasion.
Elife, 8, 2019
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5HKM
 | | DISCOVERY OF NOVEL 7-AZAINDOLES AS PDK1 INHIBITORS | | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, 4-ethyl-6-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine, SULFATE ION | | Authors: | Wucherer-Plietker, M, Esdar, C, Knoechel, T, Hillertz, P, Heinrich, T, Buchstaller, H.P, Greiner, H, Dorsch, D, Calderini, M, Bruge, D, Mueller, T.J.J, Graedler, U. | | Deposit date: | 2016-01-14 | | Release date: | 2016-06-08 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of novel 7-azaindoles as PDK1 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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7BX1
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5N9H
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7BX0
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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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