2X5W
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X-RAY STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS CYTOCHROME P450 CYP125 IN COMPLEX WITH SUBSTRATE CHOLEST-4-EN-3-ONE
Descriptor:PUTATIVE CYTOCHROME P450 125, SULFATE ION, (8ALPHA,9BETA)-CHOLEST-4-EN-3-ONE, ...
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:2019-04-03
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
3SN5
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CRYSTAL STRUCTURE OF HUMAN CYP7A1 IN COMPLEX WITH CHOLEST-4-EN-3-ONE
Descriptor:Cholesterol 7-alpha-monooxygenase, PROTOPORPHYRIN IX CONTAINING FE, (8ALPHA,9BETA)-CHOLEST-4-EN-3-ONE, ...
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
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Crystal structure of human CYP7A1 in complex with cholest-4-en-3-one
To be Published
5AQC
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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:HTH-TYPE TRANSCRIPTIONAL REPRESSOR KSTR, (25S)-3-oxocholest-4-en-26-oyl-CoA, (4S)-2-METHYL-2,4-PENTANEDIOL, ...
Authors:Podust, L.M., Ouellet, H.
Deposit date:2015-09-21
Release date:2016-10-05
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
5TVC
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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:Soluble acetylcholine receptor,Neuronal acetylcholine receptor subunit alpha-3 chimera, SULFATE ION, PENTAETHYLENE GLYCOL, ...
Authors:Bobango, J., Wu, J., Talley, I.T., Talley, T.T.
Deposit date:2016-11-08
Release date:2016-11-30
Last modified:2017-11-22
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
2NSV
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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:2011-07-13
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
2NSW
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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:2011-07-13
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
2JMS
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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:2011-07-13
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
5GNK
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CRYSTAL STRUCTURE OF EGFR 696-988 T790M IN COMPLEX WITH LXX-6-34
Descriptor:Epidermal growth factor receptor, 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, NITRATE ION, ...
Authors:Yan, X.E., Yun, C.H.
Deposit date:2016-07-21
Release date:2017-04-05
Last modified:2017-12-06
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
5HG9
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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:Epidermal growth factor receptor, 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, SULFATE ION, ...
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
4MWE
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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:Methionyl-tRNA synthetase, GLYCEROL, DIMETHYL SULFOXIDE, ...
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
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
4KVW
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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:Aristolochene synthase, PYROPHOSPHATE 2-, MAGNESIUM ION, ...
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:2013-08-28
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
4KVY
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CRYSTAL STRUCTURE OF ASPERGILLUS TERREUS ARISTOLOCHENE SYNTHASE COMPLEXED WITH (1S,8S,9AR)-1,9A-DIMETHYL-8-(PROP-1-EN-2-YL)DECAHYDROQUINOLIZIN-5-IUM
Descriptor:Aristolochene synthase, PYROPHOSPHATE 2-, MAGNESIUM ION, ...
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:2013-08-28
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Mechanistic insights from the binding of substrate and carbocation intermediate analogues to aristolochene synthase.
Biochemistry, 52, 2013
4KWD
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CRYSTAL STRUCTURE OF ASPERGILLUS TERREUS ARISTOLOCHENE SYNTHASE COMPLEXED WITH (1R,8R,9AS)-1,9A-DIMETHYL-8-(PROP-1-EN-2-YL)DECAHYDROQUINOLIZIN-5-IUM
Descriptor:Aristolochene synthase, PYROPHOSPHATE 2-, MAGNESIUM ION, ...
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:2013-08-28
Method:X-RAY DIFFRACTION (1.857 Å)
Cite:Mechanistic insights from the binding of substrate and carbocation intermediate analogues to aristolochene synthase.
Biochemistry, 52, 2013
4KVD
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CRYSTAL STRUCTURE OF ASPERGILLUS TERREUS ARISTOLOCHENE SYNTHASE COMPLEXED WITH (4AS,7S)-1,4A-DIMETHYL-7-(PROP-1-EN-2-YL)DECAHYDROQUINOLIN-1-IUM
Descriptor:Aristolochene synthase, PYROPHOSPHATE 2-, MAGNESIUM ION, ...
Authors:Chen, M., Faraldos, J.A., Al-lami, N., Janvier, M., D'Antonio, E.L., Cane, D.E., Allemann, R.K., Christianson, D.W.
Deposit date:2013-05-22
Release date:2013-08-14
Last modified:2013-08-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Mechanistic insights from the binding of substrate and carbocation intermediate analogues to aristolochene synthase.
Biochemistry, 52, 2013
4KVI
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CRYSTAL STRUCTURE OF ASPERGILLUS TERREUS ARISTOLOCHENE SYNTHASE COMPLEXED WITH (4AS,7S)-4A-METHYL-7-(PROP-1-EN-2-YL)-2,3,4,4A,5,6,7,8-OCTAHYDROQUINOLIN-1-IUM
Descriptor:Aristolochene synthase, MAGNESIUM ION, PYROPHOSPHATE 2-, ...
Authors:Chen, M., Faraldos, J.A., Al-lami, N., Janvier, M., D'Antonio, E.L., Cane, D.E., Allemann, R.K., Christianson, D.W.
Deposit date:2013-05-22
Release date:2013-08-14
Last modified:2013-08-28
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Mechanistic insights from the binding of substrate and carbocation intermediate analogues to aristolochene synthase.
Biochemistry, 52, 2013
5TML
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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:Estrogen receptor, Nuclear receptor coactivator 2, 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
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:2017-11-22
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
2YOO
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CHOLEST-4-EN-3-ONE BOUND STRUCTURE OF CYP142 FROM MYCOBACTERIUM SMEGMATIS
Descriptor:P450 HEME-THIOLATE PROTEIN, PROTOPORPHYRIN IX CONTAINING FE, (8ALPHA,9BETA)-CHOLEST-4-EN-3-ONE, ...
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:2018-02-07
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:A Highly Conserved Mycobacterial Cholesterol Catabolic Pathway.
Environ.Microbiol., 15, 2013
3UFQ
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STRUCTURE OF RAT NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-(((3S,4S)-4-(((E)-5-(3-FLUOROPHENYL)PENT-4-EN-1-YL)OXY)PYRROLIDIN-3-YL)METHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Nitric oxide synthase, brain, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Li, H., Poulos, T.L.
Deposit date:2011-11-01
Release date:2012-07-11
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.058 Å)
Cite:Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations.
J.Am.Chem.Soc., 134, 2012
3UFR
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STRUCTURE OF RAT NITRIC OXIDE SYNTHASE HEME DOMAIN IN COMPLEX WITH 6-(((3R,4R)-4-(((E)-5-(3-FLUOROPHENYL)PENT-4-EN-1-YL)OXY)PYRROLIDIN-3-YL)METHYL)-4-METHYLPYRIDIN-2-AMINE
Descriptor:Nitric oxide synthase, brain, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Li, H., Poulos, T.L.
Deposit date:2011-11-01
Release date:2012-07-11
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.097 Å)
Cite:Selective monocationic inhibitors of neuronal nitric oxide synthase. Binding mode insights from molecular dynamics simulations.
J.Am.Chem.Soc., 134, 2012
4MW2
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TRYPANOSOMA BRUCEI METHIONYL-TRNA SYNTHETASE IN COMPLEX WITH INHIBITOR 1-(3-{[5-CHLORO-2-HYDROXY-3-(PROP-2-EN-1-YL)BENZYL]AMINO}PROPYL)-3-THIOPHEN-3-YLUREA (CHEM 1472)
Descriptor:Methionyl-tRNA synthetase, GLYCEROL, DIMETHYL SULFOXIDE, ...
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
Method:X-RAY DIFFRACTION (2.3 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
4MW6
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TRYPANOSOMA BRUCEI METHIONYL-TRNA SYNTHETASE IN COMPLEX WITH INHIBITOR 1-(3-{[2-(BENZYLOXY)-5-CHLORO-3-(PROP-2-EN-1-YL)BENZYL]AMINO}PROPYL)-3-THIOPHEN-3-YLUREA (CHEM 1476)
Descriptor:Methionyl-tRNA synthetase, GLYCEROL, DIMETHYL SULFOXIDE, ...
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
Method:X-RAY DIFFRACTION (2.558 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
4YFN
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ESCHERICHIA COLI RNA POLYMERASE IN COMPLEX WITH SQUARAMIDE COMPOUND 14 (N-[3,4-DIOXO-2-(4-{[4-(TRIFLUOROMETHYL)BENZYL]AMINO}PIPERIDIN-1-YL)CYCLOBUT-1-EN-1-YL]-3,5-DIMETHYL-1,2-OXAZOLE-4-SULFONAMIDE)
Descriptor:DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, DNA-directed RNA polymerase subunit beta', ...
Authors:Molodtsov, V., Fleming, P.R., Eyermann, C.J., Ferguson, A.D., Foulk, M.A., McKinney, D.C., Masse, C.E., Buurman, E.T., Murakami, K.S.
Deposit date:2015-02-25
Release date:2015-03-11
Last modified:2019-12-25
Method:X-RAY DIFFRACTION (3.817 Å)
Cite:X-ray Crystal Structures of Escherichia coli RNA Polymerase with Switch Region Binding Inhibitors Enable Rational Design of Squaramides with an Improved Fraction Unbound to Human Plasma Protein.
J.Med.Chem., 58, 2015
4ZPE
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BACE1 IN COMPLEX WITH 4-(CYCLOHEXYLAMINO)-1-(3-FLUOROPHENYL)-8-(3-ISOPROPOXYBENZYL)-1,3,8-TRIAZASPIRO[4.5]DEC-3-EN-2-ONE
Descriptor:Beta-secretase 1, 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[3-(propan-2-yloxy)benzyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one
Authors:Orth, P.
Deposit date:2015-05-07
Release date:2015-08-05
Last modified:2015-10-28
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Methyl-substitution of an iminohydantoin spiropiperidine beta-secretase (BACE-1) inhibitor has a profound effect on its potency.
Bioorg.Med.Chem.Lett., 25, 2015
4ZPF
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BACE1 IN COMPLEX WITH 8-(3-((1-AMINOPROPAN-2-YL)OXY)BENZYL)-4-(CYCLOHEXYLAMINO)-1-(3-FLUOROPHENYL)-1,3,8-TRIAZASPIRO[4.5]DEC-3-EN-2-ONE
Descriptor:Beta-secretase 1, 8-(3-{[(2S)-1-aminopropan-2-yl]oxy}benzyl)-4-(cyclohexylamino)-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]dec-3-en-2-one
Authors:Orth, P.
Deposit date:2015-05-07
Release date:2015-08-05
Last modified:2015-10-28
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Methyl-substitution of an iminohydantoin spiropiperidine beta-secretase (BACE-1) inhibitor has a profound effect on its potency.
Bioorg.Med.Chem.Lett., 25, 2015
4ZPG
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BACE1 IN COMPLEX WITH 8-BENZYL-4-(CYCLOHEXYLAMINO)-1-(3-FLUOROPHENYL)-7-METHYL-1,3,8-TRIAZASPIRO[4.5]DEC-3-EN-2-ONE
Descriptor:Beta-secretase 1, (5R,7S)-8-benzyl-4-(cyclohexylamino)-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
Authors:Orth, P.
Deposit date:2015-05-07
Release date:2015-08-05
Last modified:2015-10-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:Methyl-substitution of an iminohydantoin spiropiperidine beta-secretase (BACE-1) inhibitor has a profound effect on its potency.
Bioorg.Med.Chem.Lett., 25, 2015