6YVT
 
 | | HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with MD-253 | | Descriptor: | 2-[[5-(6-methoxynaphthalen-2-yl)-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid, Egl nine homolog 1, GLYCEROL, ... | | Authors: | Chowdhury, R, Demetriades, M, Schofield, C.J. | | Deposit date: | 2020-04-28 | | Release date: | 2020-05-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.847 Å) | | Cite: | Dynamic combinatorial chemistry employing boronic acids/boronate esters leads to potent oxygenase inhibitors.
Angew.Chem.Int.Ed.Engl., 51, 2012
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5Y9D
 | | Crystal structure of acyl-coA oxidase1 from Yarrowia lipolytica | | Descriptor: | Acyl-coenzyme A oxidase 1, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Kim, S, Kim, K.-J. | | Deposit date: | 2017-08-24 | | Release date: | 2018-01-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural insight into the substrate specificity of acyl-CoA oxidase1 from Yarrowia lipolytica for short-chain dicarboxylyl-CoAs.
Biochem. Biophys. Res. Commun., 495, 2018
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5FYM
 | | Crystal structure of JmjC domain of human histone demethylase UTY in complex with D-2-hydroxyglutarate | | Descriptor: | (2R)-2-hydroxypentanedioic acid, 1,2-ETHANEDIOL, HISTONE DEMETHYLASE UTY, ... | | Authors: | Nowak, R, Krojer, T, Johansson, C, Gileadi, C, Kupinska, K, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U. | | Deposit date: | 2016-03-08 | | Release date: | 2016-03-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal Structure of Jmjc Domain of Human Histone Demethylase Uty in Complex with D-2- Hydroxyglutarate
To be Published
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9B1Q
 | | Crystal Structure of human Tryptophan 2,3-dioxygenase in complex with PYN1 inhibitor | | Descriptor: | (5P)-1-[(imidazolidin-1-yl)methyl]-5-(1H-indol-3-yl)-1H-1,2,3-benzotriazole, PROTOPORPHYRIN IX CONTAINING FE, Tryptophan 2,3-dioxygenase, ... | | Authors: | Geeraerts, Z, Yeh, S.-R. | | Deposit date: | 2024-03-13 | | Release date: | 2024-08-21 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.624 Å) | | Cite: | Structural Insights into Protein-Inhibitor Interactions in Human Tryptophan Dioxygenase.
J.Med.Chem., 67, 2024
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9AT2
 | | Crystal Structure of human Tryptophan 2,3-dioxygenase in complex with PAN3 inhibitor | | Descriptor: | (6M)-6-(1H-indol-3-yl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-benzotriazole, PROTOPORPHYRIN IX CONTAINING FE, Tryptophan 2,3-dioxygenase, ... | | Authors: | Geeraerts, Z, Yeh, S.-R. | | Deposit date: | 2024-02-26 | | Release date: | 2024-08-28 | | Last modified: | 2024-09-11 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural Insights into Protein-Inhibitor Interactions in Human Tryptophan Dioxygenase.
J.Med.Chem., 67, 2024
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6RGT
 | | Crystal structure of the cofactor-free Aspergillus flavus urate oxidase T57A variant anaerobically complexed with 9-methyl uric acid | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 9-METHYL URIC ACID, ... | | Authors: | Bui, S, Lowden, S.R.J, Steiner, R.A. | | Deposit date: | 2019-04-17 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of the cofactor-free Aspergillus flavus urate oxidase T57A variant anaerobically complexed with 9-methyl uric acid
To Be Published
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8FGQ
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)-6-methylpyrimidin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(2-{5-[2-(dimethylamino)ethyl]-2,3-difluorophenyl}ethyl)-6-methylpyrimidin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2022-12-12 | | Release date: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Potent, Selective, and Membrane Permeable 2-Amino-4-Substituted Pyridine-Based Neuronal Nitric Oxide Synthase Inhibitors.
J.Med.Chem., 66, 2023
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6WV5
 | | Human VKOR C43S mutant with vitamin K1 epoxide | | Descriptor: | (2R,3R)-2-hydroxy-3-methyl-2-[(2E,7S)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-2,3-dihydronaphthalene-1,4-dione, Vitamin K epoxide reductase Cys43Ser mutant, termini restrained by green fluorescent protein | | Authors: | Liu, S, Sukumar, N, Li, W. | | Deposit date: | 2020-05-05 | | Release date: | 2020-11-11 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural basis of antagonizing the vitamin K catalytic cycle for anticoagulation.
Science, 371, 2021
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6S35
 | | LSD1/CoREST1 complex with macrocyclic peptide inhibitor | | Descriptor: | ALA-ARG-(D)LYS-MET-GLN-GLU-ALA-ARG-LYS-SER-THR, FLAVIN-ADENINE DINUCLEOTIDE, Lysine-specific histone demethylase 1A, ... | | Authors: | Talibov, V.O, Dobritzsch, D. | | Deposit date: | 2019-06-24 | | Release date: | 2020-02-26 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Macrocyclic Peptides Uncover a Novel Binding Mode for Reversible Inhibitors of LSD1.
Acs Omega, 5, 2020
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8UFU
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-4-methylquinolin-2-amine | | Descriptor: | (7M)-7-[(9S)-9-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-4-methylquinolin-2-amine, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2023-10-04 | | Release date: | 2024-03-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystallographic and Computational Insights into Isoform-Selective Dynamics in Nitric Oxide Synthase.
Biochemistry, 63, 2024
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5YJW
 | | Structure of the Ndi1 protein from Saccharomyces cerevisiae in complex with the competitive inhibitor, stigmatellin. | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Yamasita, T, Inaoka, D.K, Shiba, T, Oohashi, T, Iwata, S, Yagi, T, Kosaka, H, Harada, S, Kita, K, Hirano, K. | | Deposit date: | 2017-10-11 | | Release date: | 2018-02-14 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Ubiquinone binding site of yeast NADH dehydrogenase revealed by structures binding novel competitive- and mixed-type inhibitors
Sci Rep, 8, 2018
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7S4L
 | | CryoEM structure of Methylotuvimicrobium alcaliphilum 20Z pMMO in a POPC nanodisc at 2.46 Angstrom resolution | | Descriptor: | (S)-2,3-bis(hexanoyloxy)propyl(2-(trimethylammonio)ethyl)phosphate, 1,2-dihexanoyl-sn-glycero-3-phosphocholine, COPPER (II) ION, ... | | Authors: | Koo, C.W, Rosenzweig, A.C. | | Deposit date: | 2021-09-09 | | Release date: | 2022-03-30 | | Last modified: | 2025-05-28 | | Method: | ELECTRON MICROSCOPY (2.46 Å) | | Cite: | Recovery of particulate methane monooxygenase structure and activity in a lipid bilayer.
Science, 375, 2022
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6SBP
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5GUX
 | | Cytochrome c-dependent nitric oxide reductase (cNOR) from Pseudomonas aeruginosa in complex with xenon | | Descriptor: | Antibody fab fragment heavy chain, Antibody fab fragment light chain, CALCIUM ION, ... | | Authors: | Ishii, S, Terasaka, E, Sugimoto, H, Shiro, Y, Tosha, T. | | Deposit date: | 2016-08-31 | | Release date: | 2017-08-16 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Dynamics of nitric oxide controlled by protein complex in bacterial system.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6AEJ
 | | Crystal structure of human FTO in complex with small-molecule inhibitors | | Descriptor: | (E)-3-[3-nitro-4,5-bis(oxidanyl)phenyl]-2-(1,3-oxazinan-3-ylcarbonyl)prop-2-enenitrile, Alpha-ketoglutarate-dependent dioxygenase FTO,Alpha-ketoglutarate-dependent dioxygenase FTO, ZINC ION | | Authors: | Wang, Y, Cao, R, Peng, S, Zhang, W, Huang, N. | | Deposit date: | 2018-08-05 | | Release date: | 2019-06-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Identification of entacapone as a chemical inhibitor of FTO mediating metabolic regulation through FOXO1.
Sci Transl Med, 11, 2019
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9FWG
 | | LSD1/CoREST bound to bomedemstat | | Descriptor: | Bomedemstat FAD adduct, Lysine-specific histone demethylase 1A, REST corepressor 1 | | Authors: | Speranzini, V, Mattevi, A. | | Deposit date: | 2024-06-30 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Characterization of structural, biochemical, pharmacokinetic, and pharmacodynamic properties of the LSD1 inhibitor bomedemstat in preclinical models.
Prostate, 84, 2024
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7M56
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-((3-(3-aminophenethyl)phenoxy)methyl)quinolin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-({3-[2-(6-aminopyridin-2-yl)ethyl]phenoxy}methyl)quinolin-2-amine, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2021-03-22 | | Release date: | 2022-03-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.957 Å) | | Cite: | Inhibition of bacterial nitric oxide synthase as an antimicrobial tool in fighting some antibiotic-resistant pathogens
To be published
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6YVW
 | | HIF prolyl hydroxylase 2 (PHD2/ EGLN1) in complex with monocyclic BB-328 | | Descriptor: | 4-[(5-bromanyl-4,6-dimethyl-pyridin-2-yl)amino]-4-oxidanylidene-butanoic acid, Egl nine homolog 1, FE (III) ION, ... | | Authors: | Chowdhury, R, Banerji, B, Schofield, C.J. | | Deposit date: | 2020-04-28 | | Release date: | 2020-12-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Use of cyclic peptides to induce crystallization: case study with prolyl hydroxylase domain 2.
Sci Rep, 10, 2020
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6YW2
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6YW3
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8B2D
 | | CRYSTAL STRUCTURE OF BACTERIAL FLAVIN CONTAINING MONOOXYGENASE THERMORESISTANT MUTANT, IN COMPLEX WITH NADP+ | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Cea-Rama, I, Sanz-Aparicio, J, Ferrer Martinez, M, Goris, M, Bjerga, G. | | Deposit date: | 2022-09-13 | | Release date: | 2023-06-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Increased Thermostability of an Engineered Flavin-Containing Monooxygenase to Remediate Trimethylamine in Fish Protein Hydrolysates.
Appl.Environ.Microbiol., 89, 2023
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8ULZ
 | | LSD1-CoREST in complex with T18 and SNAG peptide | | Descriptor: | Lysine-specific histone demethylase 1A, REST corepressor 1, Zinc finger protein SNAI1, ... | | Authors: | Caroli, J, Mattevi, A. | | Deposit date: | 2023-10-17 | | Release date: | 2025-08-27 | | Method: | X-RAY DIFFRACTION (3.32 Å) | | Cite: | Distal drug resistance mutations promote covalent inhibitor-adduct Grob fragmentation in LSD1
To Be Published
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8F6S
 | | LSD1-CoREST in complex with T105 | | Descriptor: | 3-[(1R,2S)-2-(cyclobutylamino)cyclopropyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide, Lysine-specific histone demethylase 1A, REST corepressor 1, ... | | Authors: | Caroli, J, Mattevi, A. | | Deposit date: | 2022-11-17 | | Release date: | 2024-06-12 | | Last modified: | 2025-06-25 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | Covalent adduct Grob fragmentation underlies LSD1 demethylase-specific inhibitor mechanism of action and resistance.
Nat Commun, 16, 2025
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8I0K
 | | Cryo-electron microscopic structure of the 2-oxoglutarate dehydrogenase(E1) with TCAIM complex | | Descriptor: | 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2H-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate, 2-oxoglutarate dehydrogenase complex component E1, CALCIUM ION, ... | | Authors: | Yu, X, Yang, W, Zhong, Y.H, Ma, X.M, Gao, Y.Z. | | Deposit date: | 2023-01-11 | | Release date: | 2024-05-01 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (2.86 Å) | | Cite: | Cryo-electron microscopic structure of the 2-oxoglutarate dehydrogenase (E1) with TCAIM complex
To Be Published
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7U9U
 | | Crystal structure of human D-amino acid oxidase in complex with inhibitor | | Descriptor: | (3R)-3-(5,6-dioxo-1,4,5,6-tetrahydropyrazin-2-yl)-2,3-dihydro-1,4-benzoxathiine-7-carbonitrile, BENZOIC ACID, D-amino-acid oxidase, ... | | Authors: | Skene, R.J, Bell, J.A. | | Deposit date: | 2022-03-11 | | Release date: | 2022-06-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Discovery of a Novel Class of d-Amino Acid Oxidase Inhibitors Using the Schrodinger Computational Platform.
J.Med.Chem., 65, 2022
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