6K0E
| The quinary complex of AsqJ-Fe-2OG-dehydrocyclopeptin-dioxygen | Descriptor: | (3~{Z})-4-methyl-3-(phenylmethylidene)-1~{H}-1,4-benzodiazepine-2,5-dione, 2-OXOGLUTARIC ACID, FE (III) ION, ... | Authors: | Liao, H.J, Chan, N.L. | Deposit date: | 2019-05-06 | Release date: | 2020-03-18 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.707 Å) | Cite: | The quinary complex of AsqJ-Fe-2OG-dehydrocyclopeptin-dioxygen J.Am.Chem.Soc., 2020
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6KGR
| LSD1-FCPA-MPE N5 adduct model | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-[4-[5-fluoranyl-2-(trifluoromethyl)phenyl]phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Niwa, H, Sato, S, Handa, N, Umehara, T. | Deposit date: | 2019-07-12 | Release date: | 2020-03-25 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Development and Structural Evaluation of N-Alkylated trans-2-Phenylcyclopropylamine-Based LSD1 Inhibitors. Chemmedchem, 15, 2020
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1VYQ
| Novel inhibitors of Plasmodium Falciparum dUTPase provide a platform for anti-malarial drug design | Descriptor: | 2,3-DEOXY-3-FLUORO-5-O-TRITYLURIDINE, DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOHYDROLASE | Authors: | Whittingham, J.L, Leal, I, Kasinathan, G, Nguyen, C, Bell, E, Jones, A.F, Berry, C, Benito, A, Turkenburg, J.P, Dodson, E.J, Ruiz Perez, L.M, Wilkinson, A.J, Johansson, N.G, Brun, R, Gilbert, I.H, Gonzalez Pacanowska, D, Wilson, K.S. | Deposit date: | 2004-05-05 | Release date: | 2005-05-26 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Dutpase as a Platform for Antimalarial Drug Design: Structural Basis for the Selectivity of a Class of Nucleoside Inhibitors. Structure, 13, 2005
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6K0F
| The crystal structure of cyclopenin-bound AsqJ quinary complex | Descriptor: | (3~{R},3'~{S})-4-methyl-3'-phenyl-spiro[1~{H}-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione, 2-OXOGLUTARIC ACID, FE (III) ION, ... | Authors: | Liao, H.J, Chan, N.L. | Deposit date: | 2019-05-06 | Release date: | 2020-03-18 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.634 Å) | Cite: | The crystal structure of cyclopenin-bound AsqJ quinary complex J.Am.Chem.Soc., 2020
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1MO6
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6KGQ
| LSD1-FCPA-MPE five-membered ring adduct model | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-[4-[5-fluoranyl-2-(trifluoromethyl)phenyl]phenyl]propanal, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Niwa, H, Sato, S, Handa, N, Umehara, T. | Deposit date: | 2019-07-12 | Release date: | 2020-03-25 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Development and Structural Evaluation of N-Alkylated trans-2-Phenylcyclopropylamine-Based LSD1 Inhibitors. Chemmedchem, 15, 2020
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1MO3
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6L8Z
| Crystal structure of ugt transferase mutant in complex with UPG | Descriptor: | Glycosyltransferase, URIDINE-5'-DIPHOSPHATE-GLUCOSE | Authors: | Li, J, Shan, N, Yang, J.G, Liu, W.D, Sun, Y.X. | Deposit date: | 2019-11-07 | Release date: | 2020-04-01 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Efficient O-Glycosylation of Triterpenes Enabled by Protein Engineering of Plant Glycosyltransferase UGT74AC1 Acs Catalysis, 2020
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4ZGZ
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1M6I
| Crystal Structure of Apoptosis Inducing Factor (AIF) | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Programmed cell death protein 8 | Authors: | Ye, H, Cande, C, Stephanou, N.C, Jiang, S, Gurbuxani, S, Larochette, N, Daugas, E, Garrido, C, Kroemer, G, Wu, H. | Deposit date: | 2002-07-16 | Release date: | 2002-08-28 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | DNA binding is required for the apoptogenic action of apoptosis inducing factor. Nat.Struct.Biol., 9, 2002
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6L8W
| Crystal structure of ugt transferase mutant2 | Descriptor: | Glycosyltransferase | Authors: | Li, J, Shan, N, Yang, J.G, Liu, W.D, Sun, Y.X. | Deposit date: | 2019-11-07 | Release date: | 2020-04-01 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Efficient O-Glycosylation of Triterpenes Enabled by Protein Engineering of Plant Glycosyltransferase UGT74AC1 Acs Catalysis, 2020
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4FA0
| Crystal structure of human AdPLA to 2.65 A resolution | Descriptor: | Group XVI phospholipase A1/A2 | Authors: | Lovell, S, Battaile, K.P, Addington, L, Zhang, N, Rao, J.L.U.M, Moise, A.R. | Deposit date: | 2012-05-21 | Release date: | 2012-06-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structure/Function relationships of adipose phospholipase A2 containing a cys-his-his catalytic triad. J.Biol.Chem., 287, 2012
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6L90
| Crystal structure of ugt transferase enzyme | Descriptor: | Glycosyltransferase, SULFATE ION | Authors: | Li, J, Shan, N, Yang, J.G, Liu, W.D, Sun, Y.X. | Deposit date: | 2019-11-07 | Release date: | 2020-04-01 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Efficient O-Glycosylation of Triterpenes Enabled by Protein Engineering of Plant Glycosyltransferase UGT74AC1 Acs Catalysis, 2020
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6L6E
| Human PDE5 catalytic core in complex with avanafil | Descriptor: | 4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimid ine-5-carboxamide, MAGNESIUM ION, SULFATE ION, ... | Authors: | Hsieh, C.M, Chan, N.L. | Deposit date: | 2019-10-28 | Release date: | 2020-09-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Structure of Human Phosphodiesterase 5A1 Complexed with Avanafil Reveals Molecular Basis of Isoform Selectivity and Guidelines for Targeting alpha-Helix Backbone Oxygen by Halogen Bonding. J.Med.Chem., 63, 2020
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6L8X
| Crystal structure of Siraitia grosvenorii ugt transferase mutant2 | Descriptor: | Glycosyltransferase | Authors: | Li, J, Shan, N, Yang, J.G, Liu, W.D, Sun, Y.X. | Deposit date: | 2019-11-07 | Release date: | 2020-04-08 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Efficient O-Glycosylation of Triterpenes Enabled by Protein Engineering of Plant Glycosyltransferase UGT74AC1 Acs Catalysis, 10, 2020
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3ML5
| Crystal structure of the C183S/C217S mutant of human CA VII in complex with acetazolamide | Descriptor: | 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 7, ZINC ION | Authors: | Di Fiore, A, Truppo, E, Supuran, C.T, Alterio, V, Dathan, N, Bootorabi, F, Parkkila, S, Monti, S.M, De Simone, G. | Deposit date: | 2010-04-16 | Release date: | 2011-03-02 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Crystal structure of the C183S/C217S mutant of human CA VII in complex with acetazolamide Bioorg.Med.Chem.Lett., 20, 2010
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5AYF
| Crystal structure of SET7/9 in complex with cyproheptadine | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(dibenzo[1,2-a:2',1'-d][7]annulen-11-ylidene)-1-methyl-piperidine, Histone-lysine N-methyltransferase SETD7, ... | Authors: | Niwa, H, Handa, N, Takemoto, Y, Ito, A, Tomabechi, Y, Umehara, T, Shirouzu, M, Yoshida, M, Yokoyama, S. | Deposit date: | 2015-08-20 | Release date: | 2016-04-27 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.005 Å) | Cite: | Identification of Cyproheptadine as an Inhibitor of SET Domain Containing Lysine Methyltransferase 7/9 (Set7/9) That Regulates Estrogen-Dependent Transcription J.Med.Chem., 59, 2016
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5CKS
| DAHP (3-deoxy-D-arabinoheptulosonate-7-phosphate) Synthase in complex with DAHP Oxime. | Descriptor: | DAHP Oxime, Phospho-2-dehydro-3-deoxyheptonate aldolase, Phe-sensitive, ... | Authors: | Berti, P, Junop, M, Balachandran, N. | Deposit date: | 2015-07-15 | Release date: | 2016-08-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.1181 Å) | Cite: | Potent Inhibition of 3-Deoxy-d-arabinoheptulosonate-7-phosphate (DAHP) Synthase by DAHP Oxime, a Phosphate Group Mimic. Biochemistry, 55, 2016
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6M05
| Trimolecular G-quadruplex | Descriptor: | DNA (5'-D(*GP*TP*TP*AP*GP*G)-3') | Authors: | Jing, H.T, Fu, W.Q, Zhang, N. | Deposit date: | 2020-02-20 | Release date: | 2021-01-20 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | NMR structural study on the self-trimerization of d(GTTAGG) into a dynamic trimolecular G-quadruplex assembly preferentially in Na+ solution with a moderate K+ tolerance. Nucleic Acids Res., 49, 2021
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3O15
| Crystal Structure of Bacillus subtilis Thiamin Phosphate Synthase Complexed with a Carboxylated Thiazole Phosphate | Descriptor: | 2-TRIFLUOROMETHYL-5-METHYLENE-5H-PYRIMIDIN-4-YLIDENEAMINE, 4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carboxylic acid, PYROPHOSPHATE 2-, ... | Authors: | McCulloch, K.M, Hanes, J.W, Abdelwahed, S, Mahanta, N, Hazra, A, Ishida, K, Begley, T.P, Ealick, S.E. | Deposit date: | 2010-07-20 | Release date: | 2011-07-27 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal Structure and Kinetic Characterization of Bacillus subtilis
Thiamin Phosphate Synthase with a Carboxylated Thiazole Phosphate to be published
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6JZM
| The intermediate forming O-C10 bond formation in AsqJ-catalyzed epoxidation | Descriptor: | (3~{R},3'~{S})-4-methyl-3'-phenyl-spiro[1~{H}-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione, FE (III) ION, Iron/alpha-ketoglutarate-dependent dioxygenase asqJ, ... | Authors: | Liao, H.J, Chan, N.L. | Deposit date: | 2019-05-02 | Release date: | 2020-03-18 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | The intermediate forming O-C10 bond formation in AsqJ-catalyzed epoxidation J.Am.Chem.Soc., 2020
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6KD9
| Binding pose 1 of 2-CF3 bound AsqJ complex | Descriptor: | (3~{Z})-4-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-1~{H}-1,4-benzodiazepine-2,5-dione, FE (III) ION, Iron/alpha-ketoglutarate-dependent dioxygenase asqJ, ... | Authors: | Liao, H.J, Chan, N.L. | Deposit date: | 2019-07-01 | Release date: | 2020-03-18 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.44 Å) | Cite: | Binding pose 1 of 2-CF3 bound AsqJ complex J.Am.Chem.Soc., 2020
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1MO4
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1MO5
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7BV3
| Crystal structure of a ugt transferase from Siraitia grosvenorii in complex with UDP | Descriptor: | Glycosyltransferase, URIDINE-5'-DIPHOSPHATE | Authors: | Li, J, Shan, N, Yang, J.G, Liu, W.D, Sun, Y.X. | Deposit date: | 2020-04-09 | Release date: | 2021-03-03 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Near-perfect control of the regioselective glucosylation enabled by rational design of glycosyltransferases Green Synth Catal, 2021
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