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7T5I
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BU of 7t5i by Molmil
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
7T5J
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BU of 7t5j by Molmil
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
4ZYO
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BU of 4zyo by Molmil
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
1TFT
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BU of 1tft by Molmil
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:2022-03-02
Method:SOLUTION NMR
Cite:Discovery of potent antagonists of the antiapoptotic protein XIAP for the treatment of cancer.
J.Med.Chem., 47, 2004
1TFQ
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BU of 1tfq by Molmil
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:2022-03-02
Method:SOLUTION NMR
Cite:Discovery of Potent Antagonists of the Antiapoptotic Protein XIAP for the Treatment of Cancer.
J.Med.Chem., 47, 2004
3V1S
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BU of 3v1s by Molmil
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
6N5V
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BU of 6n5v by Molmil
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
1T46
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BU of 1t46 by Molmil
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
1T45
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BU of 1t45 by Molmil
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
1PKG
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BU of 1pkg by Molmil
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
7JYT
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BU of 7jyt by Molmil
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
7JY4
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BU of 7jy4 by Molmil
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
7JYS
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BU of 7jys by Molmil
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
7JYR
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BU of 7jyr by Molmil
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
5F9E
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BU of 5f9e by Molmil
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
5VP0
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BU of 5vp0 by Molmil
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
4YUU
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BU of 4yuu by Molmil
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
5VP1
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BU of 5vp1 by Molmil
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
5V2N
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BU of 5v2n by Molmil
Crystal Structure of APO Human SETD8
Descriptor: 1,2-ETHANEDIOL, N-lysine methyltransferase KMT5A
Authors:Skene, R.J.
Deposit date:2017-03-05
Release date:2018-03-07
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2 Å)
Cite:The dynamic conformational landscape of the protein methyltransferase SETD8.
Elife, 8, 2019
6CKX
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BU of 6ckx by Molmil
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-K, Cyclin-dependent kinase 12, 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
6C3E
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BU of 6c3e by Molmil
CRYSTAL STRUCTURE OF RIP1 KINASE BOUND TO INHIBITOR
Descriptor: 2-benzyl-5-nitro-1H-benzimidazole, Receptor-interacting serine/threonine-protein kinase 1
Authors:Saikatendu, K.S, Yoshikawa, M.
Deposit date:2018-01-09
Release date:2018-03-21
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of 7-Oxo-2,4,5,7-tetrahydro-6 H-pyrazolo[3,4- c]pyridine Derivatives as Potent, Orally Available, and Brain-Penetrating Receptor Interacting Protein 1 (RIP1) Kinase Inhibitors: Analysis of Structure-Kinetic Relationships.
J. Med. Chem., 61, 2018
6E0R
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BU of 6e0r by Molmil
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
6EDL
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BU of 6edl by Molmil
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
6EBW
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BU of 6ebw by Molmil
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
2WGJ
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X-ray Structure of PF-02341066 bound to the kinase domain of c-Met
Descriptor: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine, HEPATOCYTE GROWTH FACTOR RECEPTOR
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:2023-12-13
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

 

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