5CST
 
 | | Structure of the complex of type 1 ribosome inactivating protein from Momordica balsamina with a nucleotide, cytidine diphosphate at 1.78 A resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CYTIDINE-5'-DIPHOSPHATE, GLYCEROL, ... | | Authors: | Yamin, S, Pandey, S, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2015-07-23 | | Release date: | 2015-08-12 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Binding and structural studies of the complexes of type 1 ribosome inactivating protein fromMomordica balsaminawith cytosine, cytidine, and cytidine diphosphate.
Biochem Biophys Rep, 4, 2015
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8D5R
 | | Structure of Y430F D-ornithine/D-lysine decarboxylase complex with D-ornithine | | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIAMINOBUTANE, ACETATE ION, ... | | Authors: | Phillips, R.S, Nguyen Hoang, K.N. | | Deposit date: | 2022-06-06 | | Release date: | 2022-11-16 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.44 Å) | | Cite: | The Y430F mutant of Salmonella d-ornithine/d-lysine decarboxylase has altered stereospecificity and a putrescine allosteric activation site.
Arch.Biochem.Biophys., 731, 2022
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5CT6
 | | Wild-type Bacillus subtilis lipase A with 20% [BMIM][Cl] | | Descriptor: | 1-butyl-3-methyl-1H-imidazol-3-ium, CHLORIDE ION, Lipase EstA | | Authors: | Nordwald, E.M, Plaks, J.G, Snell, J.R, Sousa, M.C, Kaar, J.L. | | Deposit date: | 2015-07-23 | | Release date: | 2015-11-04 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.902 Å) | | Cite: | Crystallographic Investigation of Imidazolium Ionic Liquid Effects on Enzyme Structure.
Chembiochem, 16, 2015
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8D2Y
 | | Y430F mutant of D-ornithine/D-lysine decarboxylase | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ACETATE ION, ... | | Authors: | Phillips, R.S, Nguyen Hoang, K.N. | | Deposit date: | 2022-05-31 | | Release date: | 2022-11-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | The Y430F mutant of Salmonella d-ornithine/d-lysine decarboxylase has altered stereospecificity and a putrescine allosteric activation site.
Arch.Biochem.Biophys., 731, 2022
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3I4O
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5CT4
 | | Wild-type Bacillus subtilis lipase A with 5% [BMIM][Cl] | | Descriptor: | 1-butyl-3-methyl-1H-imidazol-3-ium, CHLORIDE ION, Esterase, ... | | Authors: | Nordwald, E.M, Plaks, J.G, Snell, J.R, Sousa, M.C, Kaar, J.L. | | Deposit date: | 2015-07-23 | | Release date: | 2015-11-04 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Crystallographic Investigation of Imidazolium Ionic Liquid Effects on Enzyme Structure.
Chembiochem, 16, 2015
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7BC8
 | | Notum Fragment 658 | | Descriptor: | 1,2-ETHANEDIOL, 2-(benzyloxy)benzohydrazide, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhao, Y, Jones, E.Y. | | Deposit date: | 2020-12-18 | | Release date: | 2022-01-12 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Structural Analysis and Development of Notum Fragment Screening Hits.
Acs Chem Neurosci, 13, 2022
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7BDC
 | | Notum Fragment 923 | | Descriptor: | 1-methyl-N-[(2-methylphenyl)methyl]-1H-tetrazol-5-amine, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Zhao, Y, Jones, E.Y. | | Deposit date: | 2020-12-21 | | Release date: | 2022-01-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Structural Analysis and Development of Notum Fragment Screening Hits.
Acs Chem Neurosci, 13, 2022
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1MQ7
 | | CRYSTAL STRUCTURE OF DUTPASE FROM MYCOBACTERIUM TUBERCULOSIS (RV2697C) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOHYDROLASE | | Authors: | Sawaya, M.R, Chan, S, Segelke, B.W, Lekin, T, Heike, K, Cho, U.S, Naranjo, C, Perry, L.J, Yeates, T.O, Eisenberg, D, TB Structural Genomics Consortium (TBSGC) | | Deposit date: | 2002-09-13 | | Release date: | 2002-10-09 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structure of the Mycobacterium tuberculosis dUTPase: insights into the catalytic mechanism.
J.Mol.Biol., 341, 2004
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7XTT
 | | The structure of engineered TfCut S130A in complex with MHET | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-hydroxyethyloxycarbonyl)benzoic acid, SODIUM ION, ... | | Authors: | Yang, Y, Jiang, P.C, Huang, J.W, Chen, C.-C, Guo, R.-T. | | Deposit date: | 2022-05-18 | | Release date: | 2023-03-29 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Complete bio-degradation of poly(butylene adipate-co-terephthalate) via engineered cutinases.
Nat Commun, 14, 2023
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8UCC
 | | IRAK4 in complex with compound 20 | | Descriptor: | (4S)-2-[(1R,4s)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[(8S)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]-7-[(propan-2-yl)oxy]imidazo[1,2-a]pyrimidine-6-carboxamide, Interleukin-1 receptor-associated kinase 4 | | Authors: | Metrick, C.M, Chodaparambil, J.V. | | Deposit date: | 2023-09-26 | | Release date: | 2024-06-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The Discovery of 7-Isopropoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)- N -(6-methylpyrazolo[1,5- a ]pyrimidin-3-yl)imidazo[1,2- a ]pyrimidine-6-carboxamide (BIO-7488), a Potent, Selective, and CNS-Penetrant IRAK4 Inhibitor for the Treatment of Ischemic Stroke.
J.Med.Chem., 67, 2024
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6A1P
 | | Mandelate oxidase mutant-Y128F with 5-deazariboflavin mononucleotide and phenylpyruvic acid | | Descriptor: | 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-5-O-phosphono-D-ribitol, 3-PHENYLPYRUVIC ACID, 4-hydroxymandelate oxidase, ... | | Authors: | Li, T.L, Lin, K.H. | | Deposit date: | 2018-06-07 | | Release date: | 2019-06-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | The flavin mononucleotide cofactor in alpha-hydroxyacid oxidases exerts its electrophilic/nucleophilic duality in control of the substrate-oxidation level.
Acta Crystallogr D Struct Biol, 75, 2019
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6HML
 | | POLYADPRIBOSYL GLYCOSIDASE IN COMPLEX WITH PDD00017299 | | Descriptor: | 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-3-[(1-methylpyrazol-4-yl)methyl]quinazoline-2,4-dione, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Tucker, J.A, Barkauskaite, E. | | Deposit date: | 2018-09-12 | | Release date: | 2018-11-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Cell-Active Small Molecule Inhibitors of the DNA-Damage Repair Enzyme Poly(ADP-ribose) Glycohydrolase (PARG): Discovery and Optimization of Orally Bioavailable Quinazolinedione Sulfonamides.
J.Med.Chem., 61, 2018
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6EQJ
 | | Crystal Structure of Human Glycogenin-1 (GYG1) Tyr195pIPhe mutant, apo form | | Descriptor: | 1,2-ETHANEDIOL, Glycogenin-1 | | Authors: | Bailey, H.J, Kopec, J, Bilyard, M.K, Bezerra, G.A, Seo Lee, S, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Davis, B.G, Yue, W.W. | | Deposit date: | 2017-10-13 | | Release date: | 2017-12-20 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Palladium-mediated enzyme activation suggests multiphase initiation of glycogenesis.
Nature, 563, 2018
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1M13
 | | Crystal Structure of the Human Pregane X Receptor Ligand Binding Domain in Complex with Hyperforin, a Constituent of St. John's Wort | | Descriptor: | 4-HYDROXY-5-ISOBUTYRYL-6-METHYL-1,3,7-TRIS-(3-METHYL-BUT-2-ENYL)-6-(4-METHYL-PENT-3-ENYL)-BICYCLO[3.3.1]NON-3-ENE-2,9-DIONE, Orphan Nuclear Receptor PXR | | Authors: | Watkins, R.E, Maglich, J.M, Moore, L.B, Wisely, G.B, Noble, S.M, Davis-Searles, P.R, Lambert, M.H, Kliewer, S.A, Redinbo, M.R. | | Deposit date: | 2002-06-17 | | Release date: | 2003-03-04 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | 2.1 A Crystal Structure of Human PXR in Complex with the St. John's Wort Compound Hyperforin
Biochemistry, 42, 2003
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6QVU
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1M22
 | | X-ray structure of native peptide amidase from Stenotrophomonas maltophilia at 1.4 A | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, peptide amidase | | Authors: | Labahn, J, Neumann, S, Buldt, G, Kula, M.-R, Granzin, J. | | Deposit date: | 2002-06-21 | | Release date: | 2002-10-16 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | An alternative mechanism for amidase signature enzymes
J.MOL.BIOL., 322, 2002
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6I10
 | | CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 2 | | Descriptor: | 1,2-ETHANEDIOL, 1-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-5-[(3,4-dichlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-one, ACETATE ION, ... | | Authors: | Schuettelkopf, A.W. | | Deposit date: | 2018-10-27 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents.
Bioorg.Med.Chem.Lett., 29, 2019
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6QV6
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6QVB
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6QRB
 | | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with inhibitor | | Descriptor: | 5-azanyl-3-[1-[[(3~{R})-1-(phenylmethyl)piperidin-3-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | | Deposit date: | 2019-02-19 | | Release date: | 2020-03-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Development of Inhibitors against Mycobacterium abscessus tRNA (m 1 G37) Methyltransferase (TrmD) Using Fragment-Based Approaches.
J.Med.Chem., 62, 2019
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5CTA
 | | G158E/K44E/R57E/Y49E Bacillus subtilis lipase A with 10% [BMIM][Cl] | | Descriptor: | 1-butyl-3-methyl-1H-imidazol-3-ium, CHLORIDE ION, Esterase | | Authors: | Nordwald, E.M, Plaks, J.G, Snell, J.R, Sousa, M.C, Kaar, J.L. | | Deposit date: | 2015-07-23 | | Release date: | 2015-11-04 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Crystallographic Investigation of Imidazolium Ionic Liquid Effects on Enzyme Structure.
Chembiochem, 16, 2015
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9IAC
 | | Structure of the Argonaute-associated Cas4 family protein 1 (ACE1) from Microcystis aeruginosa (MaACE1) | | Descriptor: | 1,2-ETHANEDIOL, IRON/SULFUR CLUSTER, MAGNESIUM ION, ... | | Authors: | Bobadilla Ugarte, P, Halter, S, Jinek, M, Swarts, D.C. | | Deposit date: | 2025-02-09 | | Release date: | 2025-04-23 | | Last modified: | 2025-05-28 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Cyanobacterial Argonautes and Cas4 family nucleases cooperate to interfere with invading DNA.
Mol.Cell, 85, 2025
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6TZH
 | | ADC-7 in complex with boronic acid transition state inhibitor S06015 | | Descriptor: | Beta-lactamase, GLYCINE, PHOSPHATE ION, ... | | Authors: | Fish, E.R, Powers, R.A, Wallar, B.J. | | Deposit date: | 2019-08-12 | | Release date: | 2020-06-24 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | 1,2,3-Triazolylmethaneboronate: A Structure Activity Relationship Study of a Class of beta-Lactamase Inhibitors againstAcinetobacter baumanniiCephalosporinase.
Acs Infect Dis., 6, 2020
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6R3G
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