2X5W
 
 | | X-ray structure of Mycobacterium tuberculosis cytochrome P450 CYP125 in complex with substrate cholest-4-en-3-one | | Descriptor: | (8ALPHA,9BETA)-CHOLEST-4-EN-3-ONE, 1,2-ETHANEDIOL, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Ouellet, H, Guan, S, Johnston, J.B, Chow, E.D, Kells, P.M, Burlingame, A.L, Cox, J.S, Podust, L.M, Ortiz de Montellano, P.R. | | Deposit date: | 2010-02-10 | | Release date: | 2010-06-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Mycobacterium Tuberculosis Cyp125A1, a Steroid C27 Monooxygenase that Detoxifies Intracellularly Generated Cholest-4-En-3-One.
Mol.Microbiol., 77, 2010
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2JMS
 | | NMR Structure of En-6 pheromone from the Antarctic Ciliate Euplotes nobilii | | Descriptor: | Pheromone En-6 | | Authors: | Pedrini, B, Placzek, W.J, Koculi, E, Alimenti, C, LaTerza, A, Luporini, P, Wuthrich, K. | | Deposit date: | 2006-11-29 | | Release date: | 2007-09-04 | | Last modified: | 2024-05-08 | | Method: | SOLUTION NMR | | Cite: | Cold-adaptation in Sea-water-borne Signal Proteins: Sequence and NMR Structure of the Pheromone En-6 from the Antarctic Ciliate Euplotes nobilii
J.Mol.Biol., 372, 2007
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5TVC
 | | Crystal structure of a chimeric acetylcholine binding protein from Aplysia californica (Ac-AChBP) containing loop C from the human alpha 3 nicotinic acetylcholine receptor in complex with (E,2S)-N-methyl-5-(5-phenoxy-3-pyridyl)pent-4-en-2-amine (TI-5312) | | Descriptor: | (E,2S)-N-methyl-5-(5-phenoxy-3-pyridyl)pent-4-en-2-amine, PENTAETHYLENE GLYCOL, SULFATE ION, ... | | Authors: | Bobango, J, Wu, J, Talley, I.T, Talley, T.T. | | Deposit date: | 2016-11-08 | | Release date: | 2016-11-30 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.926 Å) | | Cite: | Crystal structure of a chimeric acetylcholine binding protein from Aplysia californica (Ac-AChBP) containing loop C from the human alpha 3 nicotinic acetylcholine receptor in complex with (E,2S)-N-methyl-5-(5-phenoxy-3-pyridyl)pent-4-en-2-amine (TI-5312)
To Be Published
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5AQC
 | | KstR, transcriptional repressor of cholesterol degradation in Mycobacterium tuberculosis, bound to the cholesterol coenzyme A derivative, (25R)-3-oxocholest-4-en-26-oyl-CoA. | | Descriptor: | (25S)-3-oxocholest-4-en-26-oyl-CoA, (4S)-2-METHYL-2,4-PENTANEDIOL, GLYCEROL, ... | | Authors: | Podust, L.M, Ouellet, H. | | Deposit date: | 2015-09-21 | | Release date: | 2016-10-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Kstr, Transcriptional Repressor of Cholesterol Degradation in Mycobacterium Tuberculosis, Bound to the Cholesterol Coenzyme a Derivative, (25S)-3- Oxocholest-4-En-26-Oyl-Coa.
To be Published
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3SN5
 | | Crystal structure of human CYP7A1 in complex with cholest-4-en-3-one | | Descriptor: | (8ALPHA,9BETA)-CHOLEST-4-EN-3-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, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-06-28 | | Release date: | 2011-07-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Crystal structure of human CYP7A1 in complex with cholest-4-en-3-one
To be Published
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2NSW
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2NSV
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2YOO
 | | Cholest-4-en-3-one bound structure of CYP142 from Mycobacterium smegmatis | | Descriptor: | (8ALPHA,9BETA)-CHOLEST-4-EN-3-ONE, MAGNESIUM ION, P450 HEME-THIOLATE PROTEIN, ... | | Authors: | Garcia-Fernandez, E, Frank, D.J, Galan, B, Kells, P.M, Podust, L.M, Garcia, J.L, Ortiz de Montellano, P.R. | | Deposit date: | 2012-10-25 | | Release date: | 2013-02-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | A Highly Conserved Mycobacterial Cholesterol Catabolic Pathway.
Environ.Microbiol., 15, 2013
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5HG9
 | | EGFR (L858R, T790M, V948R) in complex with 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one | | Descriptor: | 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrr olidin-1-yl]propan-1-one, Epidermal growth factor receptor, GLYCEROL, ... | | Authors: | Gajiwala, K.S. | | Deposit date: | 2016-01-08 | | Release date: | 2016-02-03 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants.
J.Med.Chem., 59, 2016
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7SH5
 | | Crystal structure of CYP142A3 from Mycobacterium ulcerans bound to Cholest-4-en-3-one | | Descriptor: | (8ALPHA,9BETA)-CHOLEST-4-EN-3-ONE, ACETATE ION, Cytochrome P450 142A3, ... | | Authors: | Doherty, D.Z, Bell, S.G, Bruning, J. | | Deposit date: | 2021-10-08 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | The Structures of the Steroid Binding CYP142 Cytochrome P450 Enzymes from Mycobacterium ulcerans and Mycobacterium marinum.
Acs Infect Dis., 8, 2022
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5GNK
 | | Crystal structure of EGFR 696-988 T790M in complex with LXX-6-34 | | Descriptor: | 1,2-ETHANEDIOL, 1-[(3R)-3-[4-azanyl-3-[3-chloranyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one, CHLORIDE ION, ... | | Authors: | Yan, X.E, Yun, C.H. | | Deposit date: | 2016-07-21 | | Release date: | 2017-04-05 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.796 Å) | | Cite: | Discovery of (R)-1-(3-(4-Amino-3-(3-chloro-4-(pyridin-2-ylmethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one (CHMFL-EGFR-202) as a Novel Irreversible EGFR Mutant Kinase Inhibitor with a Distinct Binding Mode.
J. Med. Chem., 60, 2017
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5GUE
 | | Crystal structure of CotB2 (GGSPP/Mg2+-Bound Form) from Streptomyces melanosporofaciens | | Descriptor: | Cyclooctat-9-en-7-ol synthase, MAGNESIUM ION, phosphonooxy-[(10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-phosphinic acid | | Authors: | Tomita, T, Kim, S.-Y, Ozaki, T, Yoshida, A, Kuzuyama, T, Nishiyama, M. | | Deposit date: | 2016-08-28 | | Release date: | 2017-06-07 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Insights into the CotB2-Catalyzed Cyclization of Geranylgeranyl Diphosphate to the Diterpene Cyclooctat-9-en-7-ol
ACS Chem. Biol., 12, 2017
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5GUC
 | | Crystal structure of CotB2 (apo form) from Streptomyces melanosporofaciens | | Descriptor: | Cyclooctat-9-en-7-ol synthase, FORMIC ACID | | Authors: | Tomita, T, Kim, S.-Y, Ozaki, T, Yoshida, A, Kuzuyama, T, Nishiyama, M. | | Deposit date: | 2016-08-28 | | Release date: | 2017-06-07 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Insights into the CotB2-Catalyzed Cyclization of Geranylgeranyl Diphosphate to the Diterpene Cyclooctat-9-en-7-ol
ACS Chem. Biol., 12, 2017
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6C2I
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7AO2
 | | Crystal structure of CotB2 variant W288G in complex with alendronate | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-AMINO-1-HYDROXYBUTANE-1,1-DIYLDIPHOSPHONATE, CHLORIDE ION, ... | | Authors: | Dimos, N, Driller, R, Loll, B. | | Deposit date: | 2020-10-13 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | The Impression of a Nonexisting Catalytic Effect: The Role of CotB2 in Guiding the Complex Biosynthesis of Cyclooctat-9-en-7-ol.
J.Am.Chem.Soc., 142, 2020
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7AO1
 | | Crystal structure of CotB2 variant W288F in complex with alendronate | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-AMINO-1-HYDROXYBUTANE-1,1-DIYLDIPHOSPHONATE, CHLORIDE ION, ... | | Authors: | Dimos, N, Driller, R, Loll, B. | | Deposit date: | 2020-10-13 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The Impression of a Nonexisting Catalytic Effect: The Role of CotB2 in Guiding the Complex Biosynthesis of Cyclooctat-9-en-7-ol.
J.Am.Chem.Soc., 142, 2020
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7AO5
 | | Crystal structure of CotB2 variant W288F | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Cyclooctat-9-en-7-ol synthase, MAGNESIUM ION | | Authors: | Dimos, N, Driller, R, Loll, B. | | Deposit date: | 2020-10-13 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | The Impression of a Nonexisting Catalytic Effect: The Role of CotB2 in Guiding the Complex Biosynthesis of Cyclooctat-9-en-7-ol.
J.Am.Chem.Soc., 142, 2020
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7AO3
 | | Crystal structure of CotB2 variant F149L in complex with alendronate | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-AMINO-1-HYDROXYBUTANE-1,1-DIYLDIPHOSPHONATE, CHLORIDE ION, ... | | Authors: | Dimos, N, Driller, R, Loll, B. | | Deposit date: | 2020-10-13 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | The Impression of a Nonexisting Catalytic Effect: The Role of CotB2 in Guiding the Complex Biosynthesis of Cyclooctat-9-en-7-ol.
J.Am.Chem.Soc., 142, 2020
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7AO4
 | | Crystal structure of CotB2 variant W288G | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Cyclooctat-9-en-7-ol synthase | | Authors: | Dimos, N, Driller, R, Loll, B. | | Deposit date: | 2020-10-13 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The Impression of a Nonexisting Catalytic Effect: The Role of CotB2 in Guiding the Complex Biosynthesis of Cyclooctat-9-en-7-ol.
J.Am.Chem.Soc., 142, 2020
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7AO0
 | | Crystal structure of CotB2 variant F107A in complex with alendronate | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-AMINO-1-HYDROXYBUTANE-1,1-DIYLDIPHOSPHONATE, CHLORIDE ION, ... | | Authors: | Dimos, N, Driller, R, Loll, B. | | Deposit date: | 2020-10-13 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | The Impression of a Nonexisting Catalytic Effect: The Role of CotB2 in Guiding the Complex Biosynthesis of Cyclooctat-9-en-7-ol.
J.Am.Chem.Soc., 142, 2020
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6M9T
 | | Crystal structure of EP3 receptor bound to misoprostol-FA | | Descriptor: | (11alpha,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid, (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, OLEIC ACID, ... | | Authors: | Audet, M, White, K.L, Breton, B, Zarzycka, B, Han, G.W, Lu, Y, Gati, C, Batyuk, A, Popov, P, Velasquez, J, Manahan, D, Hu, H, Weierstall, U, Liu, W, Shui, W, Katrich, V, Cherezov, V, Hanson, M.A, Stevens, R.C. | | Deposit date: | 2018-08-24 | | Release date: | 2018-12-05 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of misoprostol bound to the labor inducer prostaglandin E2receptor.
Nat. Chem. Biol., 15, 2019
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6T0F
 | | Crystal structure of CYP124 in complex with cholest-4-en-3-one | | Descriptor: | (8ALPHA,9BETA)-CHOLEST-4-EN-3-ONE, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, GLYCEROL, ... | | Authors: | Bukhdruker, S, Marin, E, Varaksa, T, Gilep, A, Strushkevich, N, Borshchevskiy, V. | | Deposit date: | 2019-10-03 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Metabolic Fate of Human Immunoactive Sterols in Mycobacterium tuberculosis.
J.Mol.Biol., 433, 2021
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4MWE
 | | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-(3-{[5-chloro-3-(prop-2-en-1-yl)-2-(prop-2-en-1-yloxy)benzyl]amino}propyl)-3-thiophen-3-ylurea (Chem 1475) | | Descriptor: | 1-(3-{[5-chloro-3-(prop-2-en-1-yl)-2-(prop-2-en-1-yloxy)benzyl]amino}propyl)-3-thiophen-3-ylurea, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Koh, C.Y, Kim, J.E, Wetzel, A.B, de van der Schueren, W.J, Shibata, S, Liu, J, Zhang, Z, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | | Deposit date: | 2013-09-24 | | Release date: | 2014-04-30 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness.
Plos Negl Trop Dis, 8, 2014
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5TML
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS-ASC compound, (E)-6-(4-((1R,4S,6R)-6-((3-chlorophenoxy)sulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl)phenyl)hex-5-enoic acid | | Descriptor: | 6-{4-[(1S,4S,6R)-6-[(3-chlorophenoxy)sulfonyl]-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenyl}hex-5-enoic acid, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Erumbi, R, Srinivasan, S, Bruno, N.E, Nowak, J, Izard, T, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2016-10-13 | | Release date: | 2017-01-18 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies.
Cell Chem Biol, 24, 2017
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4KVW
 | | Crystal structure of Aspergillus terreus aristolochene synthase complexed with (3R,6R,9aR)-6,9a-dimethyl-3-(prop-1-en-2-yl)decahydroquinolizin-5-ium | | Descriptor: | (3R,5S,6R,9aR)-6,9a-dimethyl-3-(prop-1-en-2-yl)octahydro-2H-quinolizinium, Aristolochene synthase, GLYCEROL, ... | | Authors: | Chen, M, Al-lami, N, Janvier, M, D'Antonio, E.L, Faraldos, J.A, Cane, D.E, Allemann, R.K, Christianson, D.W. | | Deposit date: | 2013-05-23 | | Release date: | 2013-08-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.102 Å) | | Cite: | Mechanistic insights from the binding of substrate and carbocation intermediate analogues to aristolochene synthase.
Biochemistry, 52, 2013
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