6XZ1
 
 | | Conjugate of the HECT domain of HUWE1 with ubiquitin | | Descriptor: | HECT, UBA and WWE domain containing 1, isoform CRA_a, ... | | Authors: | Liu, B, Seenivasan, A, Nair, R, Chen, D, Lowe, E.D, Lorenz, S. | | Deposit date: | 2020-01-31 | | Release date: | 2021-08-25 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Reconstitution and Structural Analysis of a HECT Ligase-Ubiquitin Complex via an Activity-Based Probe.
Acs Chem.Biol., 16, 2021
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6Y6Z
 | | Structure of Pseudomonas aeruginosa Penicillin-Binding Protein 3 (PBP3) in complex with Compound 1 | | Descriptor: | GLYCEROL, Peptidoglycan D,D-transpeptidase FtsI, ~{tert}-butyl ~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]carbamate | | Authors: | Newman, H, Bellini, D, Dowson, C.G. | | Deposit date: | 2020-02-27 | | Release date: | 2020-06-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion.
Chem Sci, 11, 2020
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3V8D
 | | Crystal structure of human CYP7A1 in complex with 7-ketocholesterol | | Descriptor: | (3beta,8alpha,9beta)-3-hydroxycholest-5-en-7-one, Cholesterol 7-alpha-monooxygenase, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Strushkevich, N, Tempel, W, MacKenzie, F, Wernimont, A.K, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Usanov, S.A, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-12-22 | | Release date: | 2013-01-09 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of human CYP7A1 in complex with 7-ketocholesterol
To be Published
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4Q2F
 | | Galectin-1 in Complex with Ligand AN020 | | Descriptor: | Galectin-1, SULFATE ION, prop-2-en-1-yl 2-(acetylamino)-4-O-(3-O-{[1-(5-amino-1H-1,2,4-triazol-3-yl)-1H-1,2,3-triazol-4-yl]methyl}-beta-D-galactopyranosyl)-2-deoxy-beta-D-glucopyranoside | | Authors: | Grimm, C, Bertleff-Zieschang, N. | | Deposit date: | 2014-04-08 | | Release date: | 2015-10-07 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Galectin-1 in Complex with Ligand AN020
To be Published
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2ZYP
 | | X-ray structure of hen egg-white lysozyme with poly(allyl amine) | | Descriptor: | CHLORIDE ION, Lysozyme C, SODIUM ION, ... | | Authors: | Ito, L, Tomita, S, Yamaguchi, H, Shiraki, K. | | Deposit date: | 2009-01-27 | | Release date: | 2009-02-17 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | X-ray structure of hen egg-white lysozyme with poly(allyl amine)
to be published
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3VR8
 | | Mitochondrial rhodoquinol-fumarate reductase from the parasitic nematode Ascaris suum | | Descriptor: | 2-amino-3-methoxy-6-methyl-5-[(2E)-3-methylhex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione, Cytochrome b-large subunit, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Shimizu, H, Shiba, T, Inaoka, D.K, Osanai, A, Kita, K, Sakamoto, K, Harada, S. | | Deposit date: | 2012-04-07 | | Release date: | 2012-07-11 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Crystal structure of mitochondrial quinol-fumarate reductase from the parasitic nematode Ascaris suum
J.Biochem., 151, 2012
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3VT9
 | | Crystal structures of rat VDR-LBD with W282R mutation | | Descriptor: | (1R,2Z,3R,5E,7E,9beta,17beta)-2-(2-hydroxyethylidene)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9-(prop-2-en-1-yl)-9,10-secoestra-5,7-diene-1,3-diol, COACTIVATOR PEPTIDE DRIP, Vitamin D3 receptor | | Authors: | Nakabayashi, M, Shimizu, M, Ikura, T, Ito, N. | | Deposit date: | 2012-05-19 | | Release date: | 2013-05-22 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Crystal structures of hereditary vitamin D-resistant rickets-associated vitamin D receptor mutants R270L and W282R bound to 1,25-dihydroxyvitamin D3 and synthetic ligands.
J.Med.Chem., 56, 2013
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3W0C
 | | Crystal Structure Analysis of Vitamin D receptor | | Descriptor: | (4S)-4-hydroxy-5-[2-methyl-4-(3-{3-methyl-4-[(1E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]phenyl}pentan-3-yl)phenoxy]pentanoic acid, Vitamin D3 receptor | | Authors: | Itoh, S, Iijima, S. | | Deposit date: | 2012-10-29 | | Release date: | 2013-11-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | structure analysis of vitamin D receptor
To be Published
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4QNQ
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2ZXC
 | | Ceramidase complexed with C2 | | Descriptor: | DIMETHYL SULFOXIDE, FORMIC ACID, MAGNESIUM ION, ... | | Authors: | Okano, H, Inoue, T, Okino, N, Kakuta, Y, Matsumura, H, Ito, M. | | Deposit date: | 2008-12-22 | | Release date: | 2009-02-03 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Mechanistic insights into the hydrolysis and synthesis of ceramide by neutral ceramidase.
J.Biol.Chem., 284, 2009
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6YEZ
 | | Plant PSI-ferredoxin-plastocyanin supercomplex | | Descriptor: | (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, (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: | Caspy, I, Nelson, N, Shkolnisky, Y, Klaiman, D, Sheinker, A. | | Deposit date: | 2020-03-25 | | Release date: | 2020-09-30 | | Last modified: | 2021-07-07 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | The structure of a triple complex of plant photosystem I with ferredoxin and plastocyanin.
Nat.Plants, 6, 2020
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3W0Y
 | | Crystal Structure Analysis of Vitamin D receptor | | Descriptor: | Vitamin D3 receptor, [3-fluoro-2'-methyl-4'-(3-{3-methyl-4-[(1E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]phenyl}pentan-3-yl)biphenyl-4-yl]acetic acid | | Authors: | Itoh, S, Iijima, S. | | Deposit date: | 2012-11-05 | | Release date: | 2013-11-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Crystal Structure Analysis of Vitamin D receptor
TO BE PUBLISHED
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5AGZ
 | | Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) | | Descriptor: | (3R,3aS,4R,6aR)-4-[(2-fluoroprop-2-en-1-yl)oxy]hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, CHLORIDE ION, PROTEASE | | Authors: | Hohlfeld, K, Wegner, J.K, Kesteleyn, B, Linclau, B, Unge, J. | | Deposit date: | 2015-02-04 | | Release date: | 2015-05-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Disubstituted Bis-Thf Moieties as New P2 Ligands in Non-Peptidal HIV-1 Protease Inhibitors (II).
J.Med.Chem., 58, 2015
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3A2O
 | | Crystal Structure of HIV-1 Protease Complexed with KNI-1689 | | Descriptor: | (4R)-3-[(2S,3S)-3-{[(4-amino-2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylprop -2-en-1-yl)-1,3-thiazolidine-4-carboxamide, GLYCEROL, PROTEASE | | Authors: | Adachi, M, Tamada, T, Hidaka, K, Kimura, T, Kiso, Y, Kuroki, R. | | Deposit date: | 2009-05-26 | | Release date: | 2010-03-02 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (0.88 Å) | | Cite: | Small-sized human immunodeficiency virus type-1 protease inhibitors containing allophenylnorstatine to explore the S2' pocket.
J.Med.Chem., 52, 2009
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3WHX
 | | Crystal structure of anti-prostaglandin E2 Fab fragment PGE1 complex | | Descriptor: | 7-[(1R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid, mAb Fab H fragment, mAb Fab L fragment | | Authors: | Sugahara, M, Ago, H, Saino, H, Miyano, M. | | Deposit date: | 2013-09-03 | | Release date: | 2014-09-10 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of anti-Prostaglandin E2 Fab fragment with Prostaglandin E2
To be Published
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5C37
 | | Structure of the beta-ketoacyl reductase domain of human fatty acid synthase bound to a spiro-imidazolone inhibitor | | Descriptor: | 6-{[(3R)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-5-[4-(1-methyl-1H-indazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one, CHLORIDE ION, Fatty acid synthase, ... | | Authors: | Schubert, C, Milligan, C.M, Vo, K, Grasberger, B. | | Deposit date: | 2015-06-17 | | Release date: | 2016-06-22 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design and synthesis of a series of bioavailable fatty acid synthase (FASN) KR domain inhibitors for cancer therapy.
Bioorg.Med.Chem.Lett., 28, 2018
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4R69
 | | Lactate Dehydrogenase in complex with inhibitor compound 13 | | Descriptor: | (5R)-2-[(2-chlorophenyl)sulfanyl]-5-[2,6-dichloro-3-(tetrahydro-2H-pyran-4-ylamino)phenyl]-3-hydroxycyclohex-2-en-1-one, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Eigenbrot, C, Ultsch, M. | | Deposit date: | 2014-08-22 | | Release date: | 2014-12-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3.19 Å) | | Cite: | Optimization of 5-(2,6-dichlorophenyl)-3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase.
Bioorg.Med.Chem.Lett., 25, 2014
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5C8X
 | | ZHD-Intermediate complex after ZHD crystal soaking in ZEN for 20min | | Descriptor: | (1E,10S)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one, GLYCEROL, POTASSIUM ION, ... | | Authors: | Hu, X.-J, Qi, Q, Yang, W.-J. | | Deposit date: | 2015-06-26 | | Release date: | 2016-06-29 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A Case Study of Lactonase ZHD
To Be Published
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2Y77
 | | Structure of Mycobacterium tuberculosis type II dehydroquinase complexed with (1R,4S,5R)-3-(benzo(b)thiophen-2-ylmethoxy)-1,4,5- trihydroxy-2-(thiophen-2-ylmethyl)cyclohex-2-enecarboxylate | | Descriptor: | (1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHYDROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE, 3-DEHYDROQUINATE DEHYDRATASE, SULFATE ION | | Authors: | Otero, J.M, Llamas-Saiz, A.L, Fox, G.C, Tizon, L, Prazeres, V.F.V, Lamb, H, Hawkins, A.R, Ainsa, J.A, Castedo, L, Gonzalez-Bello, C, van Raaij, M.J. | | Deposit date: | 2011-01-28 | | Release date: | 2011-08-17 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A prodrug approach for improving antituberculosis activity of potent Mycobacterium tuberculosis type II dehydroquinase inhibitors.
J. Med. Chem., 54, 2011
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2YG2
 | | Structure of apolioprotein M in complex with Sphingosine 1-Phosphate | | Descriptor: | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, APOLIPOPROTEIN M, CITRATE ANION | | Authors: | Christoffersen, C, Obinata, H, Gowda, S, Galvani, S, Ahnstrom, J, Sevvana, M, Egerer-Sieber, C, Muller, Y.A, Hla, T, Nielsen, L, Dahlback, B. | | Deposit date: | 2011-04-11 | | Release date: | 2011-06-01 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Endothelium-Protective Sphingosine-1-Phosphate Provided by Hdl-Associated Apolipoprotein M.
Proc.Natl.Acad.Sci.USA, 108, 2011
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5C8Z
 | | ZHD-ZGR complex after ZHD crystal soaking in ZEN for 30min | | Descriptor: | 2,4-dihydroxy-6-[(1E,10S)-10-hydroxy-6-oxoundec-1-en-1-yl]benzoic acid, FORMIC ACID, GLYCEROL, ... | | Authors: | Hu, X.-J, Qi, Q, Yang, W.-J. | | Deposit date: | 2015-06-26 | | Release date: | 2016-06-29 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The structure of a complex of the lactonohydrolase zearalenone hydrolase with the hydrolysis product of zearalenone at 1.60 angstrom resolution.
Acta Crystallogr F Struct Biol Commun, 73, 2017
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4R3B
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6YFY
 | | Solid-state NMR structure of the D-Arg4,L10-teixobactin - Lipid II complex in lipid bilayers. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-N-acetyl-alpha-muramic acid, 3-methylbut-2-en-1-ol, D-Arg4,Leu10-Teixobactin, ... | | Authors: | Weingarth, M.H, Shukla, R. | | Deposit date: | 2020-03-26 | | Release date: | 2020-06-10 | | Last modified: | 2023-11-15 | | Method: | SOLID-STATE NMR | | Cite: | Mode of action of teixobactins in cellular membranes.
Nat Commun, 11, 2020
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4ZAY
 | | Structure of UbiX E49Q in complex with a covalent adduct between dimethylallyl monophosphate and reduced FMN | | Descriptor: | 1-deoxy-1-[7,8-dimethyl-5-(3-methylbut-2-en-1-yl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono -D-ribitol, PHOSPHATE ION, POTASSIUM ION, ... | | Authors: | White, M.D, Leys, D. | | Deposit date: | 2015-04-14 | | Release date: | 2015-06-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | UbiX is a flavin prenyltransferase required for bacterial ubiquinone biosynthesis.
Nature, 522, 2015
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3W9R
 | | Crystal structure of the high-affinity abscisic acid receptor PYL9/RCAR9 bound to ABA | | Descriptor: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, Abscisic acid receptor PYL9, HEXAETHYLENE GLYCOL | | Authors: | Nakagawa, M, Hirano, Y, Kagiyama, M, Shibata, N, Hakoshima, T. | | Deposit date: | 2013-04-13 | | Release date: | 2014-04-09 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Mechanism of high-affinity abscisic acid binding to PYL9/RCAR1.
Genes Cells, 19, 2014
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