3VQU
 
 | | CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH 4-[(4-amino-5-cyano-6-ethoxypyridin-2- yl)amino]benzamide | | Descriptor: | 4-[(4-amino-5-cyano-6-ethoxypyridin-2-yl)amino]benzamide, Dual specificity protein kinase TTK, IODIDE ION | | Authors: | Kusakabe, K, Ide, N, Daigo, Y, Itoh, T, Higashino, K, Okano, Y, Tadano, G, Tachibana, Y, Sato, Y, Inoue, M, Wada, T, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Tagashira, S, Kido, Y, Sakamoto, S, Yasuo, K, Maeda, M, Yamamoto, T, Higaki, M, Endoh, T, Ueda, K, Shiota, T, Murai, H, Nakamura, Y. | | Deposit date: | 2012-03-30 | | Release date: | 2012-06-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Diaminopyridine-based potent and selective mps1 kinase inhibitors binding to an unusual flipped-Peptide conformation.
Acs Med.Chem.Lett., 3, 2012
|
|
3W1F
 | | Crystal structure of Human MPS1 catalytic domain in complex with 5-(5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl)-2-methylbenzenesulfonamide | | Descriptor: | 5-[5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-methylbenzenesulfonamide, Dual specificity protein kinase TTK | | Authors: | Kusakabe, K, Ide, N, Daigo, Y, Tachibana, Y, Itoh, T, Yamamoto, T, Hashizume, H, Hato, Y, Higashino, K, Okano, Y, Sato, Y, Inoue, M, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Kido, Y, Sakamoto, S, Yasuo, K, Maeda, M, Higaki, M, Ueda, K, Yoshizawa, H, Baba, Y, Shiota, T, Murai, H, Nakamura, Y. | | Deposit date: | 2012-11-14 | | Release date: | 2013-06-26 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Indazole-based potent and cell-active Mps1 kinase inhibitors: rational design from pan-kinase inhibitor anthrapyrazolone (SP600125)
J.Med.Chem., 56, 2013
|
|
3WZJ
 | | CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH 4-(6-(cyclohexylamino)-8-(((tetrahydro-2H-pyran-4-yl)methyl)amino)imidazo[1,2-b]pyridazin-3-yl)-N-cyclopropylbenzamide | | Descriptor: | 4-{6-(cyclohexylamino)-8-[(tetrahydro-2H-pyran-4-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}-N-cyclopropylbenzamide, Dual specificity protein kinase TTK | | Authors: | Kusakabe, K, Ide, N, Daigo, Y, Itoh, T, Yamamoto, T, Kojima, E, Mitsuoka, Y, Tadano, G, Tagashira, S, Higashino, K, Okano, Y, Sato, Y, Inoue, M, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Kido, Y, Sakamoto, S, Ando, S, Maeda, M, Higaki, M, Yoshizawa, H, Mura, H, Nakamura, Y. | | Deposit date: | 2014-09-29 | | Release date: | 2015-02-11 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Discovery of imidazo[1,2-b]pyridazine derivatives: selective and orally available Mps1 (TTK) kinase inhibitors exhibiting remarkable antiproliferative activity.
J.Med.Chem., 58, 2015
|
|
3WZK
 | | CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH N-cyclopropyl-4-(8-((thiophen-2-ylmethyl)amino)imidazo[1,2-a]pyrazin-3-yl)benzamide | | Descriptor: | CHLORIDE ION, Dual specificity protein kinase TTK, N-cyclopropyl-4-{8-[(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide | | Authors: | Kusakabe, K, Ide, N, Daigo, Y, Itoh, T, Yamamoto, T, Kojima, E, Mitsuoka, Y, Tadano, G, Tagashira, S, Higashino, K, Okano, Y, Sato, Y, Inoue, M, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Kido, Y, Sakamoto, S, Ando, S, Maeda, M, Higaki, M, Yoshizawa, H, Mura, H, Nakamura, Y. | | Deposit date: | 2014-09-29 | | Release date: | 2015-02-11 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of imidazo[1,2-b]pyridazine derivatives: selective and orally available Mps1 (TTK) kinase inhibitors exhibiting remarkable antiproliferative activity.
J.Med.Chem., 58, 2015
|
|
3WYY
 | | CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH (E)-3-(4-((6-(((3s,5s,7s)-adamantan-1-yl)amino)-4-amino-5-cyanopyridin-2-yl)amino)-2-(cyanomethoxy)phenyl)-N-(2-methoxyethyl)acrylamide | | Descriptor: | (2E)-3-[4-({4-amino-5-cyano-6-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]pyridin-2-yl}amino)-2-(cyanomethoxy)phenyl]-N-(2-methoxyethyl)prop-2-enamide, Dual specificity protein kinase TTK | | Authors: | Kusakabe, K, Ide, N, Daigo, Y, Itoh, T, Yamamoto, T, Kojima, E, Mitsuoka, Y, Tadano, G, Tagashira, S, Higashino, K, Okano, Y, Sato, Y, Inoue, M, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Kido, Y, Sakamoto, S, Ando, S, Maeda, M, Higaki, M, Yoshizawa, H, Murai, H, Nakamura, Y. | | Deposit date: | 2014-09-10 | | Release date: | 2015-04-08 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | A unique hinge binder of extremely selective aminopyridine-based Mps1 (TTK) kinase inhibitors with cellular activity.
Bioorg.Med.Chem., 23, 2015
|
|
3WYX
 | | CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH 6-((3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-2-(cyclohexylamino)nicotinonitrile | | Descriptor: | 6-{[3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl]amino}-2-(cyclohexylamino)pyridine-3-carbonitrile, Dual specificity protein kinase TTK, IODIDE ION | | Authors: | Kusakabe, K, Ide, N, Daigo, Y, Itoh, T, Yamamoto, T, Kojima, E, Mitsuoka, Y, Tadano, G, Tagashira, S, Higashino, K, Okano, Y, Sato, Y, Inoue, M, Iguchi, M, Kanazawa, T, Ishioka, Y, Dohi, K, Kido, Y, Sakamoto, S, Ando, S, Maeda, M, Higaki, M, Yoshizawa, H, Mura, H, Nakamura, Y. | | Deposit date: | 2014-09-09 | | Release date: | 2015-04-08 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | A unique hinge binder of extremely selective aminopyridine-based Mps1 (TTK) kinase inhibitors with cellular activity.
Bioorg.Med.Chem., 23, 2015
|
|
5IX5
 | | NMR structure of antibacterial factor-2 | | Descriptor: | Antibacterial factor-related peptide 2 | | Authors: | Masakatsu, K, Umetsu, Y, Rumi, F, Kikukawa, T, Ohki, S, Mizuguchi, M, Demura, M, Aizawa, T. | | Deposit date: | 2016-03-23 | | Release date: | 2017-03-29 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | NMR structure of ABF-2 (antibacterial factor-2) from C. elegans and the interaction with membrane mimetic systems
To Be Published
|
|
8WX3
 | |
8WX4
 | |
7WM4
 | | Cryo-EM structure of tetrameric TLR3 in complex with dsRNA (90 bp) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, RNA (81-MER), ... | | Authors: | Sakaniwa, K, Ohto, U, Shimizu, T. | | Deposit date: | 2022-01-14 | | Release date: | 2023-01-25 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | TLR3 forms a laterally aligned multimeric complex along double-stranded RNA for efficient signal transduction.
Nat Commun, 14, 2023
|
|
6IR4
 | | Crystal structure of BioU from Synechocystis sp.PCC6803 (apo form) | | Descriptor: | Slr0355 protein | | Authors: | Sakaki, K, Oishi, K, Shimizu, T, Tomita, T, Kuzuyama, T, Nishiyama, M. | | Deposit date: | 2018-11-10 | | Release date: | 2020-01-15 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A suicide enzyme catalyzes multiple reactions for biotin biosynthesis in cyanobacteria.
Nat.Chem.Biol., 16, 2020
|
|
6K36
 | |
6ITD
 | | Crystal structure of BioU (K124A) from Synechocystis sp.PCC6803 in complex with the analog of reaction intermediate, 3-(1-aminoethyl)-nonanedioic acid | | Descriptor: | 3-(1-AMINOETHYL)NONANEDIOIC ACID, Slr0355 protein | | Authors: | Sakaki, K, Tomita, T, Kuzuyama, T, Nishiyama, M. | | Deposit date: | 2018-11-21 | | Release date: | 2020-01-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A suicide enzyme catalyzes multiple reactions for biotin biosynthesis in cyanobacteria.
Nat.Chem.Biol., 16, 2020
|
|
6K38
 | |
6K37
 | | Crystal structure of BioU (K124A) from Synechocystis sp.PCC6803 in complex with NAD+ and the analog of reaction intermediate, 3-(1-aminoethyl)-nonanedioic acid | | Descriptor: | (3R)-3-[(1R)-1-azanylethyl]nonanedioic acid, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Slr0355 protein | | Authors: | Sakaki, K, Tomita, T, Nishiyama, M. | | Deposit date: | 2019-05-16 | | Release date: | 2020-02-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A suicide enzyme catalyzes multiple reactions for biotin biosynthesis in cyanobacteria.
Nat.Chem.Biol., 16, 2020
|
|
7CRF
 | | Crystal structure of human TLR8 in complex with CU-CPD107 | | Descriptor: | 1-[2-(ethoxymethyl)-4-iodanyl-5-phenyl-imidazol-1-yl]-2-methyl-propan-2-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Toll-like receptor 8, ... | | Authors: | Sakaniwa, K, Tanji, H, Ohto, U, Shimizu, T. | | Deposit date: | 2020-08-13 | | Release date: | 2021-06-23 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Tetrasubstituted imidazoles as incognito Toll-like receptor 8 a(nta)gonists.
Nat Commun, 12, 2021
|
|
2EO8
 | |
2DDX
 | |
2ZOP
 | | X-ray crystal structure of a CRISPR-associated Cmr5 family protein from Thermus thermophilus HB8 | | Descriptor: | Putative uncharacterized protein TTHB164, SULFATE ION | | Authors: | Sakamoto, K, Agari, Y, Shinkai, A, Yokoyama, S, Kuramitsu, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2008-05-28 | | Release date: | 2009-02-10 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | X-ray crystal structure of a CRISPR-associated RAMP superfamily protein, Cmr5, from Thermus thermophilus HB8
Proteins, 75, 2009
|
|
3AAI
 | |
7YV1
 | | Human K-Ras G12D (GDP-bound) in complex with cyclic peptide inhibitor LUNA18 and KA30L Fab | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, KA30L Fab H-chain, ... | | Authors: | Irie, M, Fukami, T.A, Matsuo, A, Saka, K, Nishimura, M, Saito, H, Torizawa, T, Tanada, M, Ohta, A. | | Deposit date: | 2022-08-18 | | Release date: | 2023-07-26 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.454 Å) | | Cite: | Validation of a New Methodology to Create Oral Drugs beyond the Rule of 5 for Intracellular Tough Targets.
J.Am.Chem.Soc., 145, 2023
|
|
3ZSU
 | | Structure of the CyanoQ protein from Thermosynechococcus elongatus | | Descriptor: | SULFATE ION, TLL2057 PROTEIN | | Authors: | Michoux, F, Takasaka, K, Nixon, P.J, Murray, J.W. | | Deposit date: | 2011-06-30 | | Release date: | 2012-06-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal Structure of Cyanoq from the Thermophilic Cyanobacterium Thermosynechococcus Elongatus and Detection in Isolated Photosystem II Complexes.
Photosynth.Res., 122, 2014
|
|
8ZMF
 | | Crystal structure of an inverse agonist antipsychotic drug derivative-bound 5-HT2C | | Descriptor: | 1-[(4-fluorophenyl)methyl]-1-[(8~{S})-5-methyl-5-azaspiro[2.5]octan-8-yl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea, 5-hydroxytryptamine receptor 2C,Soluble cytochrome b562 | | Authors: | Oguma, T, Asada, H, Sekiguchi, Y, Imono, M, Iwata, S, Kusakabe, K. | | Deposit date: | 2024-05-23 | | Release date: | 2024-08-28 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Dual 5-HT 2A and 5-HT 2C Receptor Inverse Agonist That Affords In Vivo Antipsychotic Efficacy with Minimal hERG Inhibition for the Treatment of Dementia-Related Psychosis.
J.Med.Chem., 67, 2024
|
|
8ZMG
 | | Crystal structure of an inverse agonist antipsychotic drug pimavanserin-bound 5-HT2A | | Descriptor: | 5-hydroxytryptamine receptor 2A,Soluble cytochrome b562, Pimavanserin | | Authors: | Oguma, T, Asada, H, Sekiguchi, Y, Imono, M, Iwata, S, Kusakabe, K. | | Deposit date: | 2024-05-23 | | Release date: | 2024-08-28 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Dual 5-HT 2A and 5-HT 2C Receptor Inverse Agonist That Affords In Vivo Antipsychotic Efficacy with Minimal hERG Inhibition for the Treatment of Dementia-Related Psychosis.
J.Med.Chem., 67, 2024
|
|
4WR5
 | | Crystal Structure of GST Mutated with Halogenated Tyrosine (7cGST-1) | | Descriptor: | GLUTATHIONE, Glutathione S-transferase class-mu 26 kDa isozyme, SULFATE ION | | Authors: | Akasaka, R, Kawazoe, M, Tomabechi, Y, Ohtake, K, Itagaki, T, Takemoto, C, Shirouzu, M, Yokoyama, S, Sakamoto, K. | | Deposit date: | 2014-10-23 | | Release date: | 2015-08-19 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Protein stabilization utilizing a redefined codon
Sci Rep, 5, 2015
|
|
