Author results

3V1S
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SCAFFOLD TAILORING BY A NEWLY DETECTED PICTET-SPENGLERASE AC-TIVITY OF STRICTOSIDINE SYNTHASE (STR1): FROM THE COMMON TRYP-TOLINE SKELETON TO THE RARE PIPERAZINO-INDOLE FRAMEWORK
Descriptor:Strictosidine synthase, 2-(1H-indol-1-yl)ethanamine
Authors:Wu, F., Zhu, H., Sun, L., Rajendran, C., Wang, M., Ren, X., Panjikar, S., Cherkasov, A., Zou, H., Stoeckigt, J.
Deposit date:2011-12-10
Release date:2012-02-29
Method:X-RAY DIFFRACTION (2.328 Å)
Cite:Scaffold Tailoring by a Newly Detected Pictet-Spenglerase Activity of Strictosidine Synthase: From the Common Tryptoline Skeleton to the Rare Piperazino-indole Framework
J.Am.Chem.Soc., 134, 2012
4ZYO
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CRYSTAL STRUCTURE OF HUMAN INTEGRAL MEMBRANE STEAROYL-COA DESATURASE WITH SUBSTRATE
Descriptor:Acyl-CoA desaturase, ZINC ION, STEAROYL-COENZYME A, ...
Authors:Wang, H., Klein, M.G., Lane, W., Snell, G., Levin, I., Li, K., Zou, H., Sang, B.-C.
Deposit date:2015-05-21
Release date:2015-06-17
Last modified:2015-07-29
Method:X-RAY DIFFRACTION (3.25 Å)
Cite:Crystal structure of human stearoyl-coenzyme A desaturase in complex with substrate.
Nat.Struct.Mol.Biol., 22, 2015
1TFQ
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NMR STRUCTURE OF AN ANTAGONISTS OF THE XIAP-CASPASE-9 INTERACTION COMPLEXED TO THE BIR3 DOMAIN OF XIAP
Descriptor:Baculoviral IAP repeat-containing protein 4, ZINC ION, N-METHYLALANYL-3-METHYLVALYL-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE
Authors:Oost, T.K., Sun, C., Armstrong, R.C., Al-Assaad, A.S., Betz, S.F., Deckwerth, T.L., Elmore, S.W., Meadows, R.P., Olejniczak, E.T., Oleksijew, A., Oltersdorf, T., Rosenberg, S.H., Shoemaker, A.R., Zou, H., Fesik, S.W.
Deposit date:2004-05-27
Release date:2004-09-07
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Discovery of Potent Antagonists of the Antiapoptotic Protein XIAP for the Treatment of Cancer.
J.Med.Chem., 47, 2004
1TFT
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NMR STRUCTURE OF AN ANTAGONISTS OF THE XIAP-CASPASE-9 INTERACTION COMPLEXED TO THE BIR3 DOMAIN OF XIAP
Descriptor:Baculoviral IAP repeat-containing protein 4, ZINC ION, 1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRYL]-4-PHENOXY-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-YL)-AMIDE
Authors:Oost, T.K., Sun, C., Armstrong, R.C., Al-Assaad, A.S., Betz, S.F., Deckwerth, T.L., Elmore, S.W., Meadows, R.P., Olejniczak, E.T., Oleksijew, A.K., Oltersdorf, T., Rosenberg, S.H., Shoemaker, A.R., Zou, H., Fesik, S.W.
Deposit date:2004-05-27
Release date:2005-05-03
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Discovery of potent antagonists of the antiapoptotic protein XIAP for the treatment of cancer.
J.Med.Chem., 47, 2004
1PKG
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STRUCTURE OF A C-KIT KINASE PRODUCT COMPLEX
Descriptor:c-kit protein, MAGNESIUM ION, ADENOSINE-5'-DIPHOSPHATE
Authors:Mol, C.D., Lim, K.B., Sridhar, V., Zou, H., Chien, E.Y.T., Sang, B.-C., Nowakowski, J., Kassel, D.B., Cronin, C.N., McRee, D.E.
Deposit date:2003-06-05
Release date:2003-08-12
Last modified:2017-08-09
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structure of a c-Kit Product Complex Reveals the Basis for Kinase Transactivation.
J.Biol.Chem., 278, 2003
1T45
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STRUCTURAL BASIS FOR THE AUTOINHIBITION AND STI-571 INHIBITION OF C-KIT TYROSINE KINASE
Descriptor:Homo sapiens v-kit Hardy-Zuckerman 4 feline sarcoma viral oncogene homolog
Authors:Mol, C.D., Dougan, D.R., Schneider, T.R., Skene, R.J., Kraus, M.L., Scheibe, D.N., Snell, G.P., Zou, H., Sang, B.C., Wilson, K.P.
Deposit date:2004-04-28
Release date:2004-06-15
Last modified:2017-08-23
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural basis for the autoinhibition and STI-571 inhibition of c-Kit tyrosine kinase.
J.Biol.Chem., 279, 2004
1T46
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STRUCTURAL BASIS FOR THE AUTOINHIBITION AND STI-571 INHIBITION OF C-KIT TYROSINE KINASE
Descriptor:Homo sapiens v-kit Hardy-Zuckerman 4 feline sarcoma viral oncogene homolog, PHOSPHATE ION, 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE
Authors:Mol, C.D., Dougan, D.R., Schneider, T.R., Skene, R.J., Kraus, M.L., Scheibe, D.N., Snell, G.P., Zou, H., Sang, B.C., Wilson, K.P.
Deposit date:2004-04-28
Release date:2004-06-15
Last modified:2017-08-23
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural basis for the autoinhibition and STI-571 inhibition of c-Kit tyrosine kinase.
J.Biol.Chem., 279, 2004
5VP0
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DISCOVERY OF CLINICAL CANDIDATE N-{(1S)-1-[3-FLUORO-4-(TRIFLUOROMETHOXY)PHENYL]-2-METHOXYETHYL}-7-METHOXY-2-OXO-2,3-DIHYDROPYRIDO[2,3-B]PYRAZINE-4(1H)-CARBOXAMIDE (TAK-915), A HIGHLY POTENT, SELECTIVE, AND BRAIN-PENETRATING PHOSPHODIESTERASE 2A INHIBITOR FOR THE TREATMENT OF COGNITIVE DISORDERS
Descriptor:cGMP-dependent 3',5'-cyclic phosphodiesterase, ZINC ION, MAGNESIUM ION, ...
Authors:Hoffman, I.D.
Deposit date:2017-05-03
Release date:2017-08-23
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of Clinical Candidate N-((1S)-1-(3-Fluoro-4-(trifluoromethoxy)phenyl)-2-methoxyethyl)-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915): A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor for the Treatment of Cognitive Disorders.
J. Med. Chem., 60, 2017
4YUU
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CRYSTAL STRUCTURE OF OXYGEN-EVOLVING PHOTOSYSTEM II FROM A RED ALGA
Descriptor:Photosystem II protein D1, Photosystem II CP47 reaction center protein, Photosystem II CP43 reaction center protein, ...
Authors:Ago, H., Shen, J.-R.
Deposit date:2015-03-19
Release date:2016-01-20
Last modified:2016-03-23
Method:X-RAY DIFFRACTION (2.770004 Å)
Cite:Novel Features of Eukaryotic Photosystem II Revealed by Its Crystal Structure Analysis from a Red Alga
J.Biol.Chem., 291, 2016
5F9E
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STRUCTURE OF PROTEIN KINASE C THETA WITH COMPOUND 10: 2,2-DIMETHYL-7-(2-OXIDANYLIDENE-3~{H}-IMIDAZO[4,5-B]PYRIDIN-1-YL)-1-(PHENYLMETHYL)-3~{H}-QUINAZOLIN-4-ONE
Descriptor:Protein kinase C theta type, 2,2-dimethyl-7-(2-oxidanylidene-3~{H}-imidazo[4,5-b]pyridin-1-yl)-1-(phenylmethyl)-3~{H}-quinazolin-4-one
Authors:Klein, M.
Deposit date:2015-12-09
Release date:2016-05-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery and optimization of 1,7-disubstituted-2,2-dimethyl-2,3-dihydroquinazolin-4(1H)-ones as potent and selective PKC theta inhibitors.
Bioorg.Med.Chem., 24, 2016
5VP1
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DISCOVERY OF CLINICAL CANDIDATE N-{(1S)-1-[3-FLUORO-4-(TRIFLUOROMETHOXY)PHENYL]-2-METHOXYETHYL}-7-METHOXY-2-OXO-2,3-DIHYDROPYRIDO[2,3-B]PYRAZINE-4(1H)-CARBOXAMIDE (TAK-915), A HIGHLY POTENT, SELECTIVE, AND BRAIN-PENETRATING PHOSPHODIESTERASE 2A INHIBITOR FOR THE TREATMENT OF COGNITIVE DISORDERS
Descriptor:cGMP-dependent 3',5'-cyclic phosphodiesterase, ZINC ION, MAGNESIUM ION, ...
Authors:Hoffman, I.D.
Deposit date:2017-05-03
Release date:2017-12-27
Last modified:2018-05-23
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Discovery of a Novel Series of Pyrazolo[1,5-a]pyrimidine-Based Phosphodiesterase 2A Inhibitors Structurally Different from N-((1S)-1-(3-Fluoro-4-(trifluoromethoxy)phenyl)-2-methoxyethyl)-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915), for the Treatment of Cognitive Disorders.
Chem. Pharm. Bull., 65, 2017
3ZXZ
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X-RAY STRUCTURE OF PF-04217903 BOUND TO THE KINASE DOMAIN OF C-MET
Descriptor:HEPATOCYTE GROWTH FACTOR RECEPTOR, 2-{4-[1-(QUINOLIN-6-YLMETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRAZIN-6-YL]-1H-PYRAZOL-1-YL}ETHANOL
Authors:McTigue, M., Grodsky, N., Ryan, K., Cui, J.J.
Deposit date:2011-08-16
Release date:2011-08-31
Last modified:2012-10-10
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer.
J.Med.Chem., 55, 2012
3ZZE
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CRYSTAL STRUCTURE OF C-MET KINASE DOMAIN IN COMPLEX WITH N'-((3Z)-4- CHLORO-7-METHYL-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)-2-(4- HYDROXYPHENYL)PROPANOHYDRAZIDE
Descriptor:HEPATOCYTE GROWTH FACTOR RECEPTOR, (2S)-N'-[(3R)-4-chloro-7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]-2-(4-hydroxyphenyl)propanehydrazide
Authors:McTigue, M., Deng, Y., Ryan, K., Cui, J.J.
Deposit date:2011-08-31
Release date:2011-09-14
Last modified:2012-10-10
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer.
J.Med.Chem., 55, 2012
4AOI
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CRYSTAL STRUCTURE OF C-MET KINASE DOMAIN IN COMPLEX WITH 4-(3-((1H- PYRROLO(2,3-B)PYRIDIN-3-YL)METHYL)-(1,2,4)TRIAZOLO(4,3-B)(1,2,4) TRIAZIN-6-YL)BENZONITRILE
Descriptor:HEPATOCYTE GROWTH FACTOR RECEPTOR, 4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzenecarbonitrile
Authors:McTigue, M., Grodsky, N., Ryan, K., Cui, J.J.
Deposit date:2012-03-27
Release date:2012-09-26
Last modified:2012-10-10
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer.
J.Med.Chem., 55, 2012
4AP7
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CRYSTAL STRUCTURE OF C-MET KINASE DOMAIN IN COMPLEX WITH 4-((6-(4- FLUOROPHENYL)-(1,2,4)TRIAZOLO(4,3-B)(1,2,4)TRIAZIN-3-YL)METHYL)PHENOL
Descriptor:HEPATOCYTE GROWTH FACTOR RECEPTOR, 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol
Authors:McTigue, M., Wickersham, J.
Deposit date:2012-03-30
Release date:2012-09-26
Last modified:2012-10-10
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer.
J.Med.Chem., 55, 2012
5IXC
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HUMAN GIVD CYTOSOLIC PHOSPHOLIPASE A2 IN COMPLEX WITH METHYL GAMMA-LINOLENYL FLUOROPHOSPHONATE
Descriptor:Cytosolic phospholipase A2 delta, methyl (R)-(6Z,9Z,12Z)-octadeca-6,9,12-trien-1-ylphosphonofluoridate, BARIUM ION
Authors:Wang, H., Klein, M.G.
Deposit date:2016-03-23
Release date:2016-06-08
Last modified:2016-06-22
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structure of Human GIVD Cytosolic Phospholipase A2 Reveals Insights into Substrate Recognition.
J.Mol.Biol., 428, 2016
5IZ5
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HUMAN GIVD CYTOSOLIC PHOSPHOLIPASE A2
Descriptor:Cytosolic phospholipase A2 delta, SULFATE ION
Authors:Wang, H., Klein, M.G.
Deposit date:2016-03-24
Release date:2016-06-08
Last modified:2016-06-22
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure of Human GIVD Cytosolic Phospholipase A2 Reveals Insights into Substrate Recognition.
J.Mol.Biol., 428, 2016
5IZR
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HUMAN GIVD CYTOSOLIC PHOSPHOLIPASE A2 IN COMPLEX WITH METHYL GAMMA-LINOLENYL FLUOROPHOSPHONATE INHIBITOR AND TERBIUM CHLORIDE
Descriptor:Cytosolic phospholipase A2 delta, methyl (R)-(6Z,9Z,12Z)-octadeca-6,9,12-trien-1-ylphosphonofluoridate, TERBIUM(III) ION
Authors:Wang, H., Klein, M.G.
Deposit date:2016-03-25
Release date:2016-06-08
Last modified:2016-06-22
Method:X-RAY DIFFRACTION (3.25 Å)
Cite:Structure of Human GIVD Cytosolic Phospholipase A2 Reveals Insights into Substrate Recognition.
J.Mol.Biol., 428, 2016
6CKX
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STRUCTURE OF CDK12/CYCK IN COMPLEX WITH A SMALL MOLECULE INHIBITOR N-(4-(1-METHYL-1H-PYRAZOL-4-YL)PHENYL)-N-((1R,4R)-4-(QUINAZOLIN-2-YLAMINO)CYCLOHEXYL)ACETAMIDE
Descriptor:Cyclin-dependent kinase 12, Cyclin-K, MAGNESIUM ION, ...
Authors:Klein, M.G.
Deposit date:2018-03-01
Release date:2018-08-29
Last modified:2018-09-26
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Discovery of 3-Benzyl-1-( trans-4-((5-cyanopyridin-2-yl)amino)cyclohexyl)-1-arylurea Derivatives as Novel and Selective Cyclin-Dependent Kinase 12 (CDK12) Inhibitors.
J. Med. Chem., 61, 2018
2WGJ
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X-RAY STRUCTURE OF PF-02341066 BOUND TO THE KINASE DOMAIN OF C-MET
Descriptor:HEPATOCYTE GROWTH FACTOR RECEPTOR, 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine
Authors:McTigue, M., Grodsky, N., Ryan, K., Tran-Dube, M., Cui, J.J., Mroczkowski, B.
Deposit date:2009-04-20
Release date:2009-06-02
Last modified:2011-09-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure Based Drug Design of Crizotinib (Pf-02341066), a Potent and Selective Dual Inhibitor of Mesenchymal-Epithelial Transition Factor (C-met) Kinase and Anaplastic Lymphoma Kinase (Alk).
J.Med.Chem, 54, 2011
2WKM
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X-RAY STRUCTURE OF PHA-00665752 BOUND TO THE KINASE DOMAIN OF C-MET
Descriptor:HEPATOCYTE GROWTH FACTOR RECEPTOR, (3Z)-5-[(2,6-DICHLOROBENZYL)SULFONYL]-3-[(3,5-DIMETHYL-4-{[(2S)-2-(PYRROLIDIN-1-YLMETHYL)PYRROLIDIN-1-YL]CARBONYL}-1H-PYRROL-2-YL)METHYLIDENE]-1,3-DIHYDRO-2H-INDOL-2-ONE
Authors:McTigue, M., Grodsky, N., Ryan, K., Cui, J.J.
Deposit date:2009-06-15
Release date:2010-08-25
Last modified:2011-09-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure Based Drug Design of Crizotinib (Pf-02341066), a Potent and Selective Dual Inhibitor of Mesenchymal-Epithelial Transition Factor (C-met) Kinase and Anaplastic Lymphoma Kinase (Alk).
J.Med.Chem, 54, 2011
2XP2
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STRUCTURE OF THE HUMAN ANAPLASTIC LYMPHOMA KINASE IN COMPLEX WITH CRIZOTINIB (PF-02341066)
Descriptor:TYROSINE-PROTEIN KINASE RECEPTOR, 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine
Authors:McTigue, M., Deng, Y., Liu, W., Brooun, A., Timofeevski, S., Marrone, T., Cui, J.J.
Deposit date:2010-08-24
Release date:2010-09-15
Last modified:2011-09-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure Based Drug Design of Crizotinib (Pf-02341066), a Potent and Selective Dual Inhibitor of Mesenchymal-Epithelial Transition Factor (C-met) Kinase and Anaplastic Lymphoma Kinase (Alk).
J.Med.Chem, 54, 2011
3POZ
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EGFR KINASE DOMAIN COMPLEXED WITH TAK-285
Descriptor:Epidermal growth factor receptor, SULFATE ION, N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide
Authors:Aertgeerts, K., Skene, R., Sogabe, S.
Deposit date:2010-11-23
Release date:2011-03-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural Analysis of the Mechanism of Inhibition and Allosteric Activation of the Kinase Domain of HER2 Protein.
J.Biol.Chem., 286, 2011
3PP0
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CRYSTAL STRUCTURE OF THE KINASE DOMAIN OF HUMAN HER2 (ERBB2).
Descriptor:Receptor tyrosine-protein kinase erbB-2, 2-{2-[4-({5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy}ethanol
Authors:Skene, R.J., Aertgeerts, K., Sogabe, S.
Deposit date:2010-11-23
Release date:2011-03-30
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structural Analysis of the Mechanism of Inhibition and Allosteric Activation of the Kinase Domain of HER2 Protein.
J.Biol.Chem., 286, 2011
3TDC
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CRYSTAL STRUCTURE OF HUMAN ACETYL-COA CARBOXYLASE 2
Descriptor:Acetyl-CoA carboxylase 2 variant, 1-[3-({4-[(5S)-3,3-dimethyl-1-oxo-2-oxa-7-azaspiro[4.5]dec-7-yl]piperidin-1-yl}carbonyl)-1-benzothiophen-2-yl]-3-ethylurea
Authors:Dougan, D.R., Mol, C.D.
Deposit date:2011-08-10
Release date:2011-10-12
Last modified:2011-11-16
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Design, synthesis, and structure-activity relationships of spirolactones bearing 2-ureidobenzothiophene as acetyl-CoA carboxylases inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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