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2X5W
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BU of 2x5w by Molmil
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
2JMS
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BU of 2jms by Molmil
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:2023-12-20
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
5TVC
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BU of 5tvc by Molmil
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:2023-10-04
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
5AQC
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BU of 5aqc by Molmil
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
3SN5
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BU of 3sn5 by Molmil
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
2NSW
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BU of 2nsw by Molmil
NMR Solution Structure of the Pheromone En-2
Descriptor: Mating pheromone En-2
Authors:Placzek, W.J, Etezady-Esfarjani, T, Herrmann, T, Peti, W, Wuthrich, K.
Deposit date:2006-11-06
Release date:2007-08-21
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:NMR Solution Structures of the Pheromones En-1 and En-2 from the Antarctic Ciliated Protozoan Euplotes nobilii
To be Published
2NSV
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BU of 2nsv by Molmil
NMR Solution Structure of the Pheromone En-1
Descriptor: Mating pheromone En-1
Authors:Placzek, W.J, Etezady-Esfarjani, T, Herrmann, T, Peti, W, Wuthrich, K.
Deposit date:2006-11-06
Release date:2007-08-21
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:NMR Solution Structures of the Pheromones En-1 and En-2 from the Antarctic Ciliated Protozoan Euplotes Nobilii
To be Published
2YOO
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BU of 2yoo by Molmil
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
7SH5
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BU of 7sh5 by Molmil
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
5HG9
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BU of 5hg9 by Molmil
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)pyrrolidin-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:2016-03-23
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
5GNK
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BU of 5gnk by Molmil
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:2023-11-08
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
5GUE
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BU of 5gue by Molmil
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
5GUC
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BU of 5guc by Molmil
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
7AO2
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BU of 7ao2 by Molmil
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
7AO5
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BU of 7ao5 by Molmil
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
7AO3
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BU of 7ao3 by Molmil
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
7AO4
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BU of 7ao4 by Molmil
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
7AO0
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BU of 7ao0 by Molmil
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
7AO1
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BU of 7ao1 by Molmil
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
6C2I
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BU of 6c2i by Molmil
Structure of Bace-1 (Beta-Secretase) in complex with : N-(3-((1R,5S,6R)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl)-5-methoxypyrazine-2-carboxamide
Descriptor: Beta-secretase 1, GLYCEROL, IODIDE ION, ...
Authors:Sickmier, E.A.
Deposit date:2018-01-08
Release date:2018-02-21
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Diastereoselective synthesis of fused cyclopropyl-3-amino-2,4-oxazine beta-amyloid cleaving enzyme (BACE) inhibitors and their biological evaluation.
Bioorg. Med. Chem. Lett., 28, 2018
6M9T
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BU of 6m9t by Molmil
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:2023-10-11
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure of misoprostol bound to the labor inducer prostaglandin E2receptor.
Nat. Chem. Biol., 15, 2019
6T0F
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BU of 6t0f by Molmil
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
4MWE
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BU of 4mwe by Molmil
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:2023-09-20
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
3ZGN
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BU of 3zgn by Molmil
Crystal structures of Escherichia coli IspH in complex with TMBPP a potent inhibitor of the methylerythritol phosphate pathway
Descriptor: (2E)-3-methyl-4-sulfanylbut-2-en-1-yl trihydrogen diphosphate, 4-HYDROXY-3-METHYLBUT-2-ENYL DIPHOSPHATE REDUCTASE, IRON/SULFUR CLUSTER
Authors:Borel, F, Barbier, E, Kratsutsky, S, Janthawornpong, K, Rohmer, M, Dale Poulter, C, Ferrer, J.L, Seemann, M.
Deposit date:2012-12-18
Release date:2013-01-09
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Further Insight into Crystal Structures of Escherichia coli IspH/LytB in Complex with Two Potent Inhibitors of the MEP Pathway: A Starting Point for Rational Design of New Antimicrobials.
Chembiochem, 18, 2017
3ZGL
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BU of 3zgl by Molmil
Crystal structures of Escherichia coli IspH in complex with AMBPP a potent inhibitor of the methylerythritol phosphate pathway
Descriptor: (2E)-4-amino-3-methylbut-2-en-1-yl trihydrogen diphosphate, 4-HYDROXY-3-METHYLBUT-2-ENYL DIPHOSPHATE REDUCTASE, IRON/SULFUR CLUSTER
Authors:Borel, F, Barbier, E, Kratsutsky, S, Janthawornpong, K, Rohmer, M, Dale Poulter, C, Ferrer, J.L, Seemann, M.
Deposit date:2012-12-18
Release date:2013-01-09
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Further Insight into Crystal Structures of Escherichia coli IspH/LytB in Complex with Two Potent Inhibitors of the MEP Pathway: A Starting Point for Rational Design of New Antimicrobials.
Chembiochem, 18, 2017

217705

数据于2024-03-27公开中

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