4ZYO
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![BU of 4zyo by Molmil](/molmil-images/mine/4zyo) | Crystal Structure of Human Integral Membrane Stearoyl-CoA Desaturase with Substrate | Descriptor: | Acyl-CoA desaturase, DODECYL-BETA-D-MALTOSIDE, 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: | 2024-03-06 | 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
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7T5J
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![BU of 7t5j by Molmil](/molmil-images/mine/7t5j) | Crystal Structure of Strictosidine Synthase in complex with S-IPA (2-(1H-indol-3-yl) propan-1-amine) | Descriptor: | (2S)-2-(1H-indol-3-yl)propan-1-amine, Strictosidine synthase | Authors: | Liu, H, Panjikar, S, Futamura, Y, Shao, N, Osada, H, Zou, H. | Deposit date: | 2021-12-12 | Release date: | 2022-12-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.86 Å) | Cite: | beta-Branched Tryptamine Provoked Non Sandwich-Like-Mode Catalysis of Strictosidine Synthase to Antimalarial Indole Alkaloids to be published
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7T5I
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![BU of 7t5i by Molmil](/molmil-images/mine/7t5i) | Crystal Structure of Strictosidine Synthase in complex with R-IPA(2-(1H-indol-3-yl) propan-1-amine) | Descriptor: | (2R)-2-(1H-indol-3-yl)propan-1-amine, Strictosidine synthase | Authors: | Liu, H, Panjikar, S, Futamura, Y, Shao, N, Osada, H, Zou, H. | Deposit date: | 2021-12-12 | Release date: | 2022-12-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.94 Å) | Cite: | Beta-Branched Tryptamine Provoked Non Sandwich-Like-Mode Catalysis of Strictosidine Synthase to Antimalarial Indole Alkaloids to be published
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6N5V
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![BU of 6n5v by Molmil](/molmil-images/mine/6n5v) | Crystal Structure of Strictosidine in complex with 1H-indole-4-ethanamine | Descriptor: | 2-(1H-indol-4-yl)ethan-1-amine, Strictosidine synthase | Authors: | Cai, Y, Shao, N, Xie, H, Futamura, Y, Panjikar, S, Liu, H, Zhu, H, Osada, H, Zou, H. | Deposit date: | 2018-11-22 | Release date: | 2019-11-27 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.549 Å) | Cite: | Crystal Structure of Strictosidine in complex with 1H-indole-4-ethanamine to be published
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1TFT
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![BU of 1tft by Molmil](/molmil-images/mine/1tft) | NMR Structure of an Antagonists of the XIAP-Caspase-9 Interaction Complexed to the BIR3 domain of XIAP | Descriptor: | 1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRYL]-4-PHENOXY-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-YL)-AMIDE, Baculoviral IAP repeat-containing protein 4, ZINC ION | 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: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Discovery of potent antagonists of the antiapoptotic protein XIAP for the treatment of cancer. J.Med.Chem., 47, 2004
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7JYT
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![BU of 7jyt by Molmil](/molmil-images/mine/7jyt) | hALK in complex with 3-(3-methyl-1H-pyrazol-5-yl)pyridine | Descriptor: | 3-(3-methyl-1H-pyrazol-5-yl)pyridine, ALK tyrosine kinase receptor, GLYCEROL | Authors: | McGrath, A.P, Zou, H, Lane, W, Saikatendu, K. | Deposit date: | 2020-08-31 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Novel and Highly Selective Cyclopropane ALK Inhibitors through a Fragment-Assisted, Structure-Based Drug Design. Acs Omega, 5, 2020
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7JY4
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![BU of 7jy4 by Molmil](/molmil-images/mine/7jy4) | hALK in complex with ((1S,2S)-1-(2,4-difluorophenyl)-2-(2-(3-methyl-1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy)cyclopropyl)methanamine | Descriptor: | 1-{(1S,2S)-1-(2,4-difluorophenyl)-2-[2-(3-methyl-1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl}methanamine, ALK tyrosine kinase receptor | Authors: | McGrath, A.P, Zou, H, Lane, W, Saikatendu, K. | Deposit date: | 2020-08-28 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Discovery of Novel and Highly Selective Cyclopropane ALK Inhibitors through a Fragment-Assisted, Structure-Based Drug Design. Acs Omega, 5, 2020
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7JYS
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![BU of 7jys by Molmil](/molmil-images/mine/7jys) | hALK in complex with 3-(3-chlorophenyl)-5-methyl-1H-pyrazole | Descriptor: | 1,2-ETHANEDIOL, 3-(3-chlorophenyl)-5-methyl-1H-pyrazole, ALK tyrosine kinase receptor | Authors: | McGrath, A.P, Zou, H, Lane, W, Saikatendu, K. | Deposit date: | 2020-08-31 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Discovery of Novel and Highly Selective Cyclopropane ALK Inhibitors through a Fragment-Assisted, Structure-Based Drug Design. Acs Omega, 5, 2020
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1TFQ
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![BU of 1tfq by Molmil](/molmil-images/mine/1tfq) | 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, N-METHYLALANYL-3-METHYLVALYL-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE, ZINC ION | 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: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Discovery of Potent Antagonists of the Antiapoptotic Protein XIAP for the Treatment of Cancer. J.Med.Chem., 47, 2004
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7JYR
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![BU of 7jyr by Molmil](/molmil-images/mine/7jyr) | hALK in complex with 1-[(1R,2R)-1-(2,4-difluorophenyl)-2-[2-(5-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl]methanamine | Descriptor: | 1,2-ETHANEDIOL, 4-{[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy}-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile, ALK tyrosine kinase receptor | Authors: | McGrath, A.P, Zou, H, Lane, W, Saikatendu, K. | Deposit date: | 2020-08-31 | Release date: | 2021-01-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Discovery of Novel and Highly Selective Cyclopropane ALK Inhibitors through a Fragment-Assisted, Structure-Based Drug Design. Acs Omega, 5, 2020
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1T46
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![BU of 1t46 by Molmil](/molmil-images/mine/1t46) | STRUCTURAL BASIS FOR THE AUTOINHIBITION AND STI-571 INHIBITION OF C-KIT TYROSINE KINASE | Descriptor: | 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, Homo sapiens v-kit Hardy-Zuckerman 4 feline sarcoma viral oncogene homolog, PHOSPHATE ION | 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: | 2024-02-14 | 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
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1T45
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![BU of 1t45 by Molmil](/molmil-images/mine/1t45) | 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: | 2023-08-23 | 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
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1PKG
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![BU of 1pkg by Molmil](/molmil-images/mine/1pkg) | Structure of a c-Kit Kinase Product Complex | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, c-kit protein | 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
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3V1S
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![BU of 3v1s by Molmil](/molmil-images/mine/3v1s) | 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: | 2-(1H-indol-1-yl)ethanamine, Strictosidine synthase | 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 | Last modified: | 2023-11-08 | 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
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2XP2
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![BU of 2xp2 by Molmil](/molmil-images/mine/2xp2) | Structure of the Human Anaplastic Lymphoma Kinase in Complex with Crizotinib (PF-02341066) | Descriptor: | 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine, TYROSINE-PROTEIN KINASE RECEPTOR | 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: | 2023-12-20 | 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
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4YUU
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![BU of 4yuu by Molmil](/molmil-images/mine/4yuu) | Crystal structure of oxygen-evolving photosystem II from a red alga | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Ago, H, Shen, J.-R. | Deposit date: | 2015-03-19 | Release date: | 2016-01-20 | Last modified: | 2020-02-05 | Method: | X-RAY DIFFRACTION (2.7700038 Å) | Cite: | Novel Features of Eukaryotic Photosystem II Revealed by Its Crystal Structure Analysis from a Red Alga J.Biol.Chem., 291, 2016
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6OVA
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![BU of 6ova by Molmil](/molmil-images/mine/6ova) | Crystal Structure of TYK2 with novel pyrrolidinone inhibitor | Descriptor: | 6-({4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]pyridin-2-yl}amino)-N,N-dimethylpyridine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Skene, R.J, Hoffman, I.D. | Deposit date: | 2019-05-07 | Release date: | 2020-02-12 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Efficient synthesis of tert-butyl 3-cyano-3-cyclopropyl-2-oxopyrrolidine-4-carboxylates: Highly functionalized 2-pyrrolidinone enabling access to novel macrocyclic Tyk2 inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
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5VP0
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![BU of 5vp0 by Molmil](/molmil-images/mine/5vp0) | 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: | MAGNESIUM ION, N-{(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide, ZINC ION, ... | Authors: | Hoffman, I.D. | Deposit date: | 2017-05-03 | Release date: | 2017-08-23 | Last modified: | 2024-03-13 | 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
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6EDL
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![BU of 6edl by Molmil](/molmil-images/mine/6edl) | hALK in complex with compound 1 (S)-N-(1-(2,4-difluorophenyl)ethyl)-3-(3-methyl-1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-6-amine | Descriptor: | ALK tyrosine kinase receptor, N-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-6-amine | Authors: | Lane, W, Saikatendu, K. | Deposit date: | 2018-08-09 | Release date: | 2019-05-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.799 Å) | Cite: | Discovery of Potent, Selective, and Brain-Penetrant 1 H-Pyrazol-5-yl-1 H-pyrrolo[2,3- b]pyridines as Anaplastic Lymphoma Kinase (ALK) Inhibitors. J.Med.Chem., 62, 2019
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6EBW
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![BU of 6ebw by Molmil](/molmil-images/mine/6ebw) | hALK in complex with compound 9 (6-(((1S)-1-(5-Fluoropyridin-2-yl)ethyl)amino)-1-(3-methyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)(morpholin-4-yl)methanone | Descriptor: | ALK tyrosine kinase receptor, [6-{[(1S)-1-(5-fluoropyridin-2-yl)ethyl]amino}-1-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl](morpholin-4-yl)methanone | Authors: | Lane, W, Saikatendu, K. | Deposit date: | 2018-08-07 | Release date: | 2019-05-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.455 Å) | Cite: | Discovery of Potent, Selective, and Brain-Penetrant 1 H-Pyrazol-5-yl-1 H-pyrrolo[2,3- b]pyridines as Anaplastic Lymphoma Kinase (ALK) Inhibitors. J.Med.Chem., 62, 2019
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6E0R
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![BU of 6e0r by Molmil](/molmil-images/mine/6e0r) | hALK in complex with compound 7 N-((1S)-1-(5-fluoropyridin-2-yl)ethyl)-1-(5-methyl-1H-pyrazol-3-yl)-3-(oxetan-3-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-6-amine | Descriptor: | ALK tyrosine kinase receptor, N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-[(oxetan-3-yl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-6-amine | Authors: | Lane, W, Saikatendu, K. | Deposit date: | 2018-07-06 | Release date: | 2019-05-01 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.303 Å) | Cite: | Discovery of Potent, Selective, and Brain-Penetrant 1 H-Pyrazol-5-yl-1 H-pyrrolo[2,3- b]pyridines as Anaplastic Lymphoma Kinase (ALK) Inhibitors. J.Med.Chem., 62, 2019
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6CKX
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![BU of 6ckx by Molmil](/molmil-images/mine/6ckx) | |
6BOZ
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![BU of 6boz by Molmil](/molmil-images/mine/6boz) | Structure of human SETD8 in complex with covalent inhibitor MS4138 | Descriptor: | 1,2-ETHANEDIOL, N-(3-{[7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)prop-2-enamide, N-lysine methyltransferase KMT5A | Authors: | Babault, N, Anqi, M, Jin, J. | Deposit date: | 2017-11-21 | Release date: | 2019-05-01 | Last modified: | 2019-12-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The dynamic conformational landscape of the protein methyltransferase SETD8. Elife, 8, 2019
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5VP1
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![BU of 5vp1 by Molmil](/molmil-images/mine/5vp1) | 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: | MAGNESIUM ION, N-{(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl}-6-methyl-5-(3-methyl-1H-1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide, ZINC ION, ... | Authors: | Hoffman, I.D. | Deposit date: | 2017-05-03 | Release date: | 2017-12-27 | Last modified: | 2024-03-13 | 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
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5F9E
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![BU of 5f9e by Molmil](/molmil-images/mine/5f9e) | 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: | 2,2-dimethyl-7-(2-oxidanylidene-3~{H}-imidazo[4,5-b]pyridin-1-yl)-1-(phenylmethyl)-3~{H}-quinazolin-4-one, Protein kinase C theta type | 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
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