7AQ2
 
 | | Pseudomonas stutzeri nitrous oxide reductase mutant, H583A | | Descriptor: | (MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ... | | Authors: | Zhang, L, Bill, E, Kroneck, P.M.H, Einsle, O. | | Deposit date: | 2020-10-20 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.683 Å) | | Cite: | Histidine-Gated Proton-Coupled Electron Transfer to the Cu A Site of Nitrous Oxide Reductase.
J.Am.Chem.Soc., 143, 2021
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9JKW
 | | CYP105A1 R84A complexed with mevastatin | | Descriptor: | (3R,5R)-3,5-dihydroxy-7-[(1S,2S,8S,8aR)-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]h eptanoic acid, PROTOPORPHYRIN IX CONTAINING FE, Vitamin D3 dihydroxylase | | Authors: | Mikami, B, Takita, T, Sakaki, T, Yasuda, K, Yasukawa, K, Yoneda, S, Yamagata, M. | | Deposit date: | 2024-09-17 | | Release date: | 2025-09-24 | | Last modified: | 2025-10-08 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Room-temperature X-ray data collection enabled the structural determination of statin-bound CYP105A1.
Acta Crystallogr D Struct Biol, 81, 2025
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9JL5
 | | CYP105A1 R84A complexed with mevastatin (cryogenic data collection) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Mikami, B, Takita, T, Sakaki, T, Yasuda, K, Yasukawa, K, Yoneda, S, Yamagata, M. | | Deposit date: | 2024-09-18 | | Release date: | 2025-09-24 | | Last modified: | 2025-10-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Room-temperature X-ray data collection enabled the structural determination of statin-bound CYP105A1.
Acta Crystallogr D Struct Biol, 81, 2025
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8A1R
 | | cryo-EM structure of thioredoxin glutathione reductase in complex with a non-competitive inhibitor | | Descriptor: | (2~{R},3~{R},4~{S},5~{R})-2-[3-[[[(1~{R},2~{R},3~{R},5~{S})-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]indol-1-yl]oxane-3,4,5-triol, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | Authors: | Ardini, M, Angelucci, F, Fata, F, Gabriele, F, Effantin, G, Ling, W, Williams, D.L, Petukhova, V.Z, Petukhov, P.A. | | Deposit date: | 2022-06-01 | | Release date: | 2023-06-14 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Non-covalent inhibitors of thioredoxin glutathione reductase with schistosomicidal activity in vivo.
Nat Commun, 14, 2023
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8AA7
 | | Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a heme coordinated fragment | | Descriptor: | 2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole, Cytochrome P450 protein, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Snee, M, Katariya, M, Levy, C, Leys, D. | | Deposit date: | 2022-06-30 | | Release date: | 2023-07-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a heme coordinated fragment
To Be Published
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8KEI
 | | Cryo-EM structure of NADPH oxidase 2 in complex with p22phox and EROS | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Liang, S.Y, Liu, A.J, Liu, Y.Z, Ye, R.D. | | Deposit date: | 2023-08-11 | | Release date: | 2024-05-22 | | Last modified: | 2025-07-16 | | Method: | ELECTRON MICROSCOPY (3.56 Å) | | Cite: | Structural basis for EROS binding to human phagocyte NADPH oxidase NOX2.
Proc.Natl.Acad.Sci.USA, 121, 2024
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6T85
 | | Urocanate reductase in complex with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, GLYCEROL, ... | | Authors: | Venskutonyte, R, Lindkvist-Petersson, K. | | Deposit date: | 2019-10-24 | | Release date: | 2021-03-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structural characterization of the microbial enzyme urocanate reductase mediating imidazole propionate production.
Nat Commun, 12, 2021
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8Z9D
 | | cryo-EM structure of PSII-LHCII megacomplex from spinach | | Descriptor: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, ... | | Authors: | Shan, J.Y, Liu, Z.F. | | Deposit date: | 2024-04-23 | | Release date: | 2024-11-13 | | Last modified: | 2025-02-26 | | Method: | ELECTRON MICROSCOPY (3.22 Å) | | Cite: | Architecture and functional regulation of a plant PSII-LHCII megacomplex.
Sci Adv, 10, 2024
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6H4T
 | | Crystal structure of human KDM4A in complex with compound 19a | | Descriptor: | 8-[4-(2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Le Bihan, Y.V, van Montfort, R.L.M. | | Deposit date: | 2018-07-23 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
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5UDA
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3LF5
 | | Structure of Human NADH cytochrome b5 oxidoreductase (Ncb5or) b5 Domain to 1.25A Resolution | | Descriptor: | Cytochrome b5 reductase 4, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION | | Authors: | Deng, B, Parthasarathy, S, Wang, W, Gibney, B.R, Battaile, K.P, Lovell, S, Benson, D.R, Zhu, H. | | Deposit date: | 2010-01-15 | | Release date: | 2010-07-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Study of the individual cytochrome b5 and cytochrome b5 reductase domains of Ncb5or reveals a unique heme pocket and a possible role of the CS domain.
J.Biol.Chem., 285, 2010
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3CYI
 | | Crystal Structure of Human Sulfiredoxin (Srx) in Complex with ATP:Mg2+ | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Sulfiredoxin-1 | | Authors: | Jonsson, T.J, Murray, M.S, Johnson, L.C, Lowther, W.T. | | Deposit date: | 2008-04-25 | | Release date: | 2008-07-01 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Reduction of Cysteine Sulfinic Acid in Peroxiredoxin by Sulfiredoxin Proceeds Directly through a Sulfinic Phosphoryl Ester Intermediate.
J.Biol.Chem., 283, 2008
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5FP3
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9FOH
 | | Crystal structure of human IDO1 in complex with iDeg-2 | | Descriptor: | ((3aS,4R,6R,7aS)-2-((4-(tert-butyl)phenyl)sulfonyl)-5,5-dimethyloctahydro-3aH-4,6-methanoisoindol-3a-yl)methyl (4-iodophenyl)carbamate, DIMETHYL SULFOXIDE, Indoleamine 2,3-dioxygenase 1, ... | | Authors: | Lucas, B, Lucas, M, Ziegler, S, Waldmann, H, Gasper, R. | | Deposit date: | 2024-06-11 | | Release date: | 2025-10-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of human IDO1 in complex with iDeg-2
To be published
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8RTR
 | | Bilirubin oxidase from Myrothecium verrucaria with R356S mutation | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Bilirubin oxidase, CHLORIDE ION, ... | | Authors: | Svecova, L, Koval, T, Kolenko, P, Ostergaard, L.H, Dohnalek, J. | | Deposit date: | 2024-01-27 | | Release date: | 2025-08-06 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Bilirubin oxidase - answers to questions on ligand binding and Trp-His covalent link formation
To be published
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5D93
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7PI5
 | | Unstacked stretched Dunaliella PSII | | Descriptor: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (1~{S})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol, (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, ... | | Authors: | Caspy, I, Fadeeva, M, Mazor, Y, Nelson, N. | | Deposit date: | 2021-08-19 | | Release date: | 2022-08-17 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (2.78 Å) | | Cite: | Structure of Dunaliella Photosystem II reveals conformational flexibility of stacked and unstacked supercomplexes.
Elife, 12, 2023
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7PIN
 | | Stacked compact Dunaliella PSII | | Descriptor: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (1~{S})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol, (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, ... | | Authors: | Caspy, I, Fadeeva, M, Mazor, Y, Nelson, N. | | Deposit date: | 2021-08-22 | | Release date: | 2022-08-17 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structure of Dunaliella Photosystem II reveals conformational flexibility of stacked and unstacked supercomplexes.
Elife, 12, 2023
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7PIW
 | | Stacked stretched Dunaliella PSII | | Descriptor: | (1R,3R)-6-{(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4R,6R)-4-HYDROXY-2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYLIDENE}-1,5,5-TRIMETHYLCYCLOHEXANE-1,3-DIOL, (1~{S})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol, (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, ... | | Authors: | Caspy, I, Fadeeva, M, Mazor, Y, Nelson, N. | | Deposit date: | 2021-08-23 | | Release date: | 2022-08-17 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Structure of Dunaliella Photosystem II reveals conformational flexibility of stacked and unstacked supercomplexes.
Elife, 12, 2023
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5XTE
 | | Cryo-EM structure of human respiratory complex III (cytochrome bc1 complex) | | Descriptor: | (9R,11S)-9-({[(1S)-1-HYDROXYHEXADECYL]OXY}METHYL)-2,2-DIMETHYL-5,7,10-TRIOXA-2LAMBDA~5~-AZA-6LAMBDA~5~-PHOSPHAOCTACOSANE-6,6,11-TRIOL, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, CARDIOLIPIN, ... | | Authors: | Gu, J, Wu, M, Yang, M. | | Deposit date: | 2017-06-19 | | Release date: | 2017-08-30 | | Last modified: | 2025-04-09 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Architecture of Human Mitochondrial Respiratory Megacomplex I2III2IV2.
Cell, 170, 2017
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6BVP
 | | Crystal structure of 3-hydroxyanthranilate-3,4-dioxygenase N27A from Cupriavidus metallidurans | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-hydroxyanthranilate 3,4-dioxygenase, FE (II) ION | | Authors: | Yang, Y, Liu, F, Liu, A. | | Deposit date: | 2017-12-13 | | Release date: | 2018-06-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.903 Å) | | Cite: | Adapting to oxygen: 3-Hydroxyanthrinilate 3,4-dioxygenase employs loop dynamics to accommodate two substrates with disparate polarities.
J. Biol. Chem., 293, 2018
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9ESB
 | | Holo IDO with a bound inhibitor | | Descriptor: | (~{R})-(6-chloranylimidazo[1,5-a]pyridin-5-yl)-(1-phenyl-1,2,3-triazol-4-yl)methanol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Wicki, M, Mac Sweeney, A. | | Deposit date: | 2024-03-26 | | Release date: | 2025-03-05 | | Method: | X-RAY DIFFRACTION (2.249 Å) | | Cite: | SAR and cellular potency optimization of novel heme-binding IDO1 inhibitors
To Be Published
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7E7F
 | | Human CYP11B1 mutant in complex with metyrapone | | Descriptor: | CHOLIC ACID, Cytochrome P450 11B1, mitochondrial, ... | | Authors: | Mukai, K, Sugimoto, H, Reiko, S, Matsuura, T, Hishiki, T, Kagawa, N. | | Deposit date: | 2021-02-26 | | Release date: | 2022-01-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Spatially restricted substrate-binding site of cortisol-synthesizing CYP11B1 limits multiple hydroxylations and hinders aldosterone synthesis.
Curr Res Struct Biol, 3, 2021
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9DHI
 | | DHODH in complex with Compound 7 | | Descriptor: | (2M,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(propan-2-yl)phthalazin-1(2H)-one, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2024-09-03 | | Release date: | 2024-10-09 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Identification of isoquinolinone DHODH inhibitor isosteres.
Bioorg.Med.Chem.Lett., 113, 2024
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9DHH
 | | DHODH in complex with Compound 8 | | Descriptor: | (3S,7P)-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6-fluoro-3-(2-methylphenyl)-1-(propan-2-yl)-2,3-dihydroquinolin-4(1H)-one, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Shaffer, P.L. | | Deposit date: | 2024-09-03 | | Release date: | 2024-10-09 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Identification of isoquinolinone DHODH inhibitor isosteres.
Bioorg.Med.Chem.Lett., 113, 2024
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