6P87
| E.coli LpxD in complex with compound 5 | Descriptor: | 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, MAGNESIUM ION, N-[(R)-(1H-indol-3-yl)(thiophen-2-yl)methyl]-2-(2-methoxyphenoxy)-N-methylacetamide, ... | Authors: | Ma, X, Shia, S. | Deposit date: | 2019-06-06 | Release date: | 2019-08-28 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis. Acs Infect Dis., 6, 2020
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3JSU
| Quadruple mutant(N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase(PFDHFR-TS) complexed with QN254, NADPH, and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-chloro-N~6~-(2,5-dimethoxybenzyl)quinazoline-2,4,6-triamine, Dihydrofolate reductase-thymidylate synthase, ... | Authors: | Chitnumsub, P, Maneeruttanarungroj, C, Kamchonwongpaisan, S, Yuthavong, Y, Diagana, T.T. | Deposit date: | 2009-09-11 | Release date: | 2010-07-28 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Preclinical evaluation of the antifolate QN254, 5-chloro- N'6'-(2,5-dimethoxy-benzyl)-quinazoline-2,4,6-triamine, as an antimalarial drug candidate Antimicrob.Agents Chemother., 54, 2010
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3OV2
| Curcumin synthase 1 from Curcuma longa | Descriptor: | 1,2-ETHANEDIOL, Curcumin synthase, MALONATE ION | Authors: | Katsuyama, Y, Miyazono, K, Tanokura, M, Ohnishi, Y, Horinouchi, S. | Deposit date: | 2010-09-15 | Release date: | 2010-12-08 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | A hydrophobic cavity discovered in a curcumin synthase facilitates utilization of a beta-keto acid as an extender substrate for the atypical type III polyleteide synthase To be Published
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6P3U
| Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT335 | Descriptor: | 1-(4-fluorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Punetha, A, Garneau-Tsodikova, S, Tsodikov, O.V. | Deposit date: | 2019-05-24 | Release date: | 2019-09-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Probing the Robustness of Inhibitors of Tuberculosis Aminoglycoside Resistance Enzyme Eis by Mutagenesis. Acs Infect Dis., 5, 2019
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6C9S
| Mycobacterium tuberculosis adenosine kinase bound to (2R,3R,4S,5R)-2-(6-([1,1'-biphenyl]-4-ylethynyl)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol | Descriptor: | 6-[([1,1'-biphenyl]-4-yl)ethynyl]-9-beta-D-ribofuranosyl-9H-purine, Adenosine kinase, SODIUM ION, ... | Authors: | Crespo, R.A, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2018-01-28 | Release date: | 2019-05-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Structure-Guided Drug Design of 6-Substituted Adenosine Analogues as Potent Inhibitors of Mycobacterium tuberculosis Adenosine Kinase. J.Med.Chem., 62, 2019
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4E28
| Structure of human thymidylate synthase in inactive conformation with a novel non-peptidic inhibitor | Descriptor: | 2-{(2Z,5S)-4-hydroxy-2-[(2E)-(2-hydroxybenzylidene)hydrazinylidene]-2,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide, 2-{(5S)-2-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide, SULFATE ION, ... | Authors: | Tochowicz, A, Finer-Moore, J, Stroud, R.M, Costi, M.P. | Deposit date: | 2012-03-07 | Release date: | 2012-11-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.302 Å) | Cite: | Inhibitor of ovarian cancer cells growth by virtual screening: a new thiazole derivative targeting human thymidylate synthase. J.Med.Chem., 55, 2012
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6BJB
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6B06
| Crystal structure of CfFPPS2, a lepidopteran type-II farnesyl diphosphate synthase, complexed with IPP and [2-(1-methylpyridin-2-yl)-1-phosphono-ethyl]phosphonic acid (inhibitor 1b) | Descriptor: | 2-(2,2-diphosphonoethyl)-1-methylpyridin-1-ium, 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, Farnesyl diphosphate synthase, ... | Authors: | Picard, M.-E, Cusson, M, Shi, R. | Deposit date: | 2017-09-13 | Release date: | 2017-12-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural characterization of a lepidopteran type-II farnesyl diphosphate synthase from the spruce budworm, Choristoneura fumiferana: Implications for inhibitor design. Insect Biochem. Mol. Biol., 92, 2017
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7DAJ
| The crystal structure of serotonin N-acetyltransferase in complex with acetyl-CoA from Oryza Sativa | Descriptor: | ACETYL COENZYME *A, Serotonin N-acetyltransferase 1, chloroplastic | Authors: | Zhou, Y.Z, Liao, L.J, Tang, T, Guo, Y, Liu, X.K, Liu, B, Zhao, Y.C. | Deposit date: | 2020-10-16 | Release date: | 2021-09-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural and Molecular Dynamics Analysis of Plant Serotonin N-Acetyltransferase Reveal an Acid/Base-Assisted Catalysis in Melatonin Biosynthesis. Angew.Chem.Int.Ed.Engl., 60, 2021
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5QPG
| PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000291a | Descriptor: | 3-(azepan-1-ylmethyl)-1~{H}-indole, ACETATE ION, Farnesyl diphosphate synthase, ... | Authors: | Petrick, J.K, Nelson, E.R, Muenzker, L, Krojer, T, Douangamath, A, Brandao-Neto, J, von Delft, F, Dekker, C, Jahnke, W. | Deposit date: | 2019-03-12 | Release date: | 2020-04-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library To Be Published
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5QPV
| PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000416a | Descriptor: | (2~{S})-~{N}-(4-aminocarbonylphenyl)oxolane-2-carboxamide, Farnesyl diphosphate synthase, SULFATE ION, ... | Authors: | Petrick, J.K, Nelson, E.R, Muenzker, L, Krojer, T, Douangamath, A, Brandao-Neto, J, von Delft, F, Dekker, C, Jahnke, W. | Deposit date: | 2019-03-12 | Release date: | 2020-04-29 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library To Be Published
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5NF1
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6ONT
| Structure of the Francisella response regulator 1452 receiver domain | Descriptor: | CALCIUM ION, CHLORIDE ION, SODIUM ION, ... | Authors: | Milton, M.E, Cavanagh, J. | Deposit date: | 2019-04-22 | Release date: | 2020-03-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.803 Å) | Cite: | Francisella novicidaTwo-Component System Response Regulator BfpR Modulates iglC Gene Expression, Antimicrobial Peptide Resistance, and Biofilm Production. Front Cell Infect Microbiol, 10, 2020
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6ARF
| Aspergillus fumigatus Cytosolic Thiolase: Apo enzyme in complex with potassium ions | Descriptor: | Acetyl-CoA acetyltransferase, CHLORIDE ION, GLYCEROL, ... | Authors: | Marshall, A.C, Bond, C.S, Bruning, J.B. | Deposit date: | 2017-08-22 | Release date: | 2018-05-30 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.702 Å) | Cite: | Structure of Aspergillus fumigatus Cytosolic Thiolase: Trapped Tetrahedral Reaction Intermediates and Activation by Monovalent Cations Acs Catalysis, 8(3), 2018
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6OP5
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7DAI
| The crystal structure of a serotonin N-acetyltransferase from Oryza Sativa | Descriptor: | Serotonin N-acetyltransferase 1, chloroplastic | Authors: | Zhou, Y.Z, Liao, L.J, Tang, T, Guo, Y, Liu, X.K, Liu, B, Zhao, Y.C. | Deposit date: | 2020-10-16 | Release date: | 2021-09-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural and Molecular Dynamics Analysis of Plant Serotonin N-Acetyltransferase Reveal an Acid/Base-Assisted Catalysis in Melatonin Biosynthesis. Angew.Chem.Int.Ed.Engl., 60, 2021
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7DAL
| The crystal structure of a serotonin N-acetyltransferase in complex with serotonin and acetyl-CoA from Oryza Sativa | Descriptor: | ACETYL COENZYME *A, SEROTONIN, Serotonin N-acetyltransferase 1, ... | Authors: | Zhou, Y.Z, Liao, L.J, Tang, T, Guo, Y, Liu, X.K, Liu, B, Zhao, Y.C. | Deposit date: | 2020-10-16 | Release date: | 2021-09-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural and Molecular Dynamics Analysis of Plant Serotonin N-Acetyltransferase Reveal an Acid/Base-Assisted Catalysis in Melatonin Biosynthesis. Angew.Chem.Int.Ed.Engl., 60, 2021
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5T7E
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5JUZ
| Crystal structure of human FPPS in complex with an allosteric inhibitor CL-06-057 | Descriptor: | CHLORIDE ION, Farnesyl pyrophosphate synthase, [(R)-(2,3-dihydro-1-benzofuran-5-yl){[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl]phosphonic acid | Authors: | Park, J, Magder, A, Leung, C.Y, Tsantrizos, Y.S, Berghuis, A.M. | Deposit date: | 2016-05-10 | Release date: | 2017-03-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Pharmacophore Mapping of Thienopyrimidine-Based Monophosphonate (ThP-MP) Inhibitors of the Human Farnesyl Pyrophosphate Synthase. J. Med. Chem., 60, 2017
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5JV2
| Crystal structure of human FPPS in complex with an allosteric inhibitor MIT-01-055 | Descriptor: | CHLORIDE ION, Farnesyl pyrophosphate synthase, PHOSPHATE ION, ... | Authors: | Park, J, Magder, A, Tsakos, M, Tsantrizos, Y.S, Berghuis, A.M. | Deposit date: | 2016-05-10 | Release date: | 2017-03-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Pharmacophore Mapping of Thienopyrimidine-Based Monophosphonate (ThP-MP) Inhibitors of the Human Farnesyl Pyrophosphate Synthase. J. Med. Chem., 60, 2017
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7DAK
| The crystal structure of a serotonin N-acetyltransferase in complex with 5-Methoxytryptamine and acetyl-CoA from Oryza Sativa | Descriptor: | 2-(5-methoxy-1H-indol-3-yl)ethanamine, ACETYL COENZYME *A, Serotonin N-acetyltransferase 1, ... | Authors: | Zhou, Y.Z, Liao, L.J, Tang, T, Guo, Y, Liu, X.K, Liu, B, Zhao, Y.C. | Deposit date: | 2020-10-16 | Release date: | 2021-09-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural and Molecular Dynamics Analysis of Plant Serotonin N-Acetyltransferase Reveal an Acid/Base-Assisted Catalysis in Melatonin Biosynthesis. Angew.Chem.Int.Ed.Engl., 60, 2021
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2XZ9
| CRYSTAL STRUCTURE FROM THE PHOSPHOENOLPYRUVATE-BINDING DOMAIN OF ENZYME I IN COMPLEX WITH PYRUVATE FROM THE THERMOANAEROBACTER TENGCONGENSIS PEP-SUGAR PHOSPHOTRANSFERASE SYSTEM (PTS) | Descriptor: | MAGNESIUM ION, PHOSPHOENOLPYRUVATE-PROTEIN KINASE (PTS SYSTEM EI COMPONENT IN BACTERIA), PYRUVIC ACID | Authors: | Oberholzer, A.E, Waltersperger, S.M, Schneider, P, Baumann, U, Erni, B. | Deposit date: | 2010-11-24 | Release date: | 2011-06-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.677 Å) | Cite: | Phosphoenolpyruvate: Sugar Phosphotransferase System from the Hyperthermophilic Thermoanaerobacter Tengcongensis. Biochemistry, 50, 2011
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6TV6
| Octameric McsB from Bacillus subtilis. | Descriptor: | MAGNESIUM ION, Protein-arginine kinase | Authors: | Suskiewicz, M.J, Hajdusits, B, Meinhart, A, Clausen, T. | Deposit date: | 2020-01-09 | Release date: | 2021-07-21 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | McsB forms a gated kinase chamber to mark aberrant bacterial proteins for degradation. Elife, 10, 2021
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5NNP
| Structure of Naa15/Naa10 bound to HypK-THB | Descriptor: | CARBOXYMETHYL COENZYME *A, GLYCEROL, N-terminal acetyltransferase-like protein, ... | Authors: | Weyer, F.A, Gumiero, A, Kopp, J, Sinning, I. | Deposit date: | 2017-04-10 | Release date: | 2017-06-14 | Method: | X-RAY DIFFRACTION (2.602 Å) | Cite: | Structural basis of HypK regulating N-terminal acetylation by the NatA complex. Nat Commun, 8, 2017
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5K4P
| Catalytic Domain of MCR-1 phosphoethanolamine transferase | Descriptor: | Probable phosphatidylethanolamine transferase Mcr-1, ZINC ION, sorbitol | Authors: | Stojanoski, V, Palzkill, T, Prasad, B.V.V, Sankaran, B. | Deposit date: | 2016-05-21 | Release date: | 2016-08-31 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.318 Å) | Cite: | Structure of the catalytic domain of the colistin resistance enzyme MCR-1. Bmc Biol., 14, 2016
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