7WT5
 
 | | Crystal structure of HLA-A*2450 complexed with 8-mer model peptide | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 8-mer model peptide, ... | | Authors: | Asa, M, Morita, D, Sugita, M. | | Deposit date: | 2022-02-03 | | Release date: | 2022-06-22 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.0950768 Å) | | Cite: | Crystal structures of N-myristoylated lipopeptide-bound HLA class I complexes indicate reorganization of B-pocket architecture upon ligand binding.
J.Biol.Chem., 298, 2022
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7WT3
 | | Crystal structure of HLA-A*2402 complexed with 4-mer lipopeptide | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-mer lipopeptide, ... | | Authors: | Asa, M, Morita, D, Sugita, M. | | Deposit date: | 2022-02-03 | | Release date: | 2022-06-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.887655 Å) | | Cite: | Crystal structures of N-myristoylated lipopeptide-bound HLA class I complexes indicate reorganization of B-pocket architecture upon ligand binding.
J.Biol.Chem., 298, 2022
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2ZBD
 | | Crystal Structure of the SR Calcium Pump with Bound Aluminium Fluoride, ADP and Calcium | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ADENOSINE-5'-DIPHOSPHATE, CALCIUM ION, ... | | Authors: | Toyoshima, C, Nomura, H, Tsuda, T, Ogawa, H, Norimatsu, Y. | | Deposit date: | 2007-10-20 | | Release date: | 2007-11-20 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Lumenal gating mechanism revealed in calcium pump crystal structures with phosphate analogues
Nature, 432, 2004
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7DDA
 | | Envelope protein VP37 a crystal structure from White Spot Syndrome Virus | | Descriptor: | Envelope protein, SULFATE ION | | Authors: | Somsoros, W, Sangawa, T, Takebe, K, Attarataya, J, Suzuki, M, Khunrae, P. | | Deposit date: | 2020-10-28 | | Release date: | 2021-06-23 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Crystal structure of the C-terminal domain of envelope protein VP37 from white spot syndrome virus reveals sulphate binding sites responsible for heparin binding.
J.Gen.Virol., 102, 2021
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7DAJ
 | | The crystal structure of serotonin N-acetyltransferase in complex with acetyl-CoA from Oryza Sativa | | Descriptor: | ACETYL COENZYME *A, Serotonin N-acetyltransferase 1, chloroplastic | | Authors: | Zhou, Y.Z, Liao, L.J, Tang, T, Guo, Y, Liu, X.K, Liu, B, Zhao, Y.C. | | Deposit date: | 2020-10-16 | | Release date: | 2021-09-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and Molecular Dynamics Analysis of Plant Serotonin N-Acetyltransferase Reveal an Acid/Base-Assisted Catalysis in Melatonin Biosynthesis.
Angew.Chem.Int.Ed.Engl., 60, 2021
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7DAI
 | | The crystal structure of a serotonin N-acetyltransferase from Oryza Sativa | | Descriptor: | Serotonin N-acetyltransferase 1, chloroplastic | | Authors: | Zhou, Y.Z, Liao, L.J, Tang, T, Guo, Y, Liu, X.K, Liu, B, Zhao, Y.C. | | Deposit date: | 2020-10-16 | | Release date: | 2021-09-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and Molecular Dynamics Analysis of Plant Serotonin N-Acetyltransferase Reveal an Acid/Base-Assisted Catalysis in Melatonin Biosynthesis.
Angew.Chem.Int.Ed.Engl., 60, 2021
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7DAL
 | | The crystal structure of a serotonin N-acetyltransferase in complex with serotonin and acetyl-CoA from Oryza Sativa | | Descriptor: | ACETYL COENZYME *A, SEROTONIN, Serotonin N-acetyltransferase 1, ... | | Authors: | Zhou, Y.Z, Liao, L.J, Tang, T, Guo, Y, Liu, X.K, Liu, B, Zhao, Y.C. | | Deposit date: | 2020-10-16 | | Release date: | 2021-09-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural and Molecular Dynamics Analysis of Plant Serotonin N-Acetyltransferase Reveal an Acid/Base-Assisted Catalysis in Melatonin Biosynthesis.
Angew.Chem.Int.Ed.Engl., 60, 2021
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7DAK
 | | The crystal structure of a serotonin N-acetyltransferase in complex with 5-Methoxytryptamine and acetyl-CoA from Oryza Sativa | | Descriptor: | 2-(5-methoxy-1H-indol-3-yl)ethanamine, ACETYL COENZYME *A, Serotonin N-acetyltransferase 1, ... | | Authors: | Zhou, Y.Z, Liao, L.J, Tang, T, Guo, Y, Liu, X.K, Liu, B, Zhao, Y.C. | | Deposit date: | 2020-10-16 | | Release date: | 2021-09-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural and Molecular Dynamics Analysis of Plant Serotonin N-Acetyltransferase Reveal an Acid/Base-Assisted Catalysis in Melatonin Biosynthesis.
Angew.Chem.Int.Ed.Engl., 60, 2021
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2ZBF
 | | Calcium pump crystal structure with bound BeF3 and TG in the absence of calcium | | Descriptor: | BERYLLIUM TRIFLUORIDE ION, MAGNESIUM ION, OCTANOIC ACID [3S-[3ALPHA, ... | | Authors: | Toyoshima, C, Ogawa, H, Norimatsu, Y. | | Deposit date: | 2007-10-20 | | Release date: | 2007-12-11 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | How processing of aspartylphosphate is coupled to lumenal gating of the ion pathway in the calcium pump
Proc.Natl.Acad.Sci.Usa, 104, 2007
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1FN3
 | | CRYSTAL STRUCTURE OF NICKEL RECONSTITUTED HEMOGLOBIN-A CASE FOR PERMANENT, T-STATE HEMOGLOBIN | | Descriptor: | HEMOGLOBIN ALPHA CHAIN, HEMOGLOBIN BETA CHAIN, PROTOPORPHYRIN IX CONTAINING NI(II) | | Authors: | Venkateshrao, S, Deepthi, S, Pattabhi, V, Manoharan, P.T. | | Deposit date: | 2000-08-20 | | Release date: | 2003-10-07 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Crystal Structure of Nickel Reconstituted Hemoglobin - A Case for Permanent, T-State Hemoglobin
CURR.SCI., 84, 2003
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2FL2
 | | crystal structure of KSP in complex with inhibitor 19 | | Descriptor: | (1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | | Authors: | Yan, Y. | | Deposit date: | 2006-01-05 | | Release date: | 2006-02-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Kinesin spindle protein (KSP) inhibitors. Part 2: the design, synthesis, and characterization of 2,4-diaryl-2,5-dihydropyrrole inhibitors of the mitotic kinesin KSP.
Bioorg.Med.Chem.Lett., 16, 2006
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3AU5
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2FL6
 | | crystal structure of KSP in complex with inhibitor 6 | | Descriptor: | (2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | | Authors: | Yan, Y. | | Deposit date: | 2006-01-05 | | Release date: | 2006-02-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Kinesin spindle protein (KSP) inhibitors. Part 2: the design, synthesis, and characterization of 2,4-diaryl-2,5-dihydropyrrole inhibitors of the mitotic kinesin KSP.
Bioorg.Med.Chem.Lett., 16, 2006
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1MDV
 | | KEY ROLE OF PHENYLALANINE 20 IN CYTOCHROME C3: STRUCTURE, STABILITY AND FUNCTION STUDIES | | Descriptor: | CYTOCHROME C3, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Dolla, A, Arnoux, P, Protasevich, I, Lobachov, V, Brugna, M, Guidici-Orticoni, M.T, Haser, R, Czjzek, M, Makarov, A, Brushi, M. | | Deposit date: | 1998-09-08 | | Release date: | 1999-05-04 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Key role of phenylalanine 20 in cytochrome c3: structure, stability, and function studies.
Biochemistry, 38, 1999
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2G1Q
 | | crystal structure of KSP in complex with inhibitor 9h | | Descriptor: | (5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | | Authors: | Yan, Y. | | Deposit date: | 2006-02-14 | | Release date: | 2006-10-03 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Kinesin spindle protein (KSP) inhibitors. Part 4: Structure-based design of 5-alkylamino-3,5-diaryl-4,5-dihydropyrazoles as potent, water-soluble inhibitors of the mitotic kinesin KSP.
Bioorg.Med.Chem.Lett., 16, 2006
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2FKY
 | | crystal structure of KSP in complex with inhibitor 13 | | Descriptor: | (2S)-4-(2,5-DIFLUOROPHENYL)-N-METHYL-2-PHENYL-N-PIPERIDIN-4-YL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | | Authors: | Yan, Y. | | Deposit date: | 2006-01-05 | | Release date: | 2006-02-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Kinesin spindle protein (KSP) inhibitors. Part 2: the design, synthesis, and characterization of 2,4-diaryl-2,5-dihydropyrrole inhibitors of the mitotic kinesin KSP.
Bioorg.Med.Chem.Lett., 16, 2006
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2ZBE
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5XKM
 | | Crystal structure of human phosphodiesterase 2A in complex with 6-methyl-N-(1-(4-(trifluoromethoxy)phenyl)propyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide | | Descriptor: | 6-methyl-N-[(1R)-1-[4-(trifluoromethyloxy)phenyl]propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, MAGNESIUM ION, ZINC ION, ... | | Authors: | Oki, H, Kondo, M, Snell, G, Lane, W. | | Deposit date: | 2017-05-08 | | Release date: | 2017-08-16 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Discovery of an Orally Bioavailable, Brain-Penetrating, in Vivo Active Phosphodiesterase 2A Inhibitor Lead Series for the Treatment of Cognitive Disorders.
J. Med. Chem., 60, 2017
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7CLZ
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2CYP
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3VSY
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3WYM
 | | Crystal structure of the catalytic domain of PDE10A complexed with 1-(2-fluoro-4-(1H-pyrazol-1-yl)phenyl)-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one | | Descriptor: | 1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Oki, H, Hayano, Y. | | Deposit date: | 2014-09-01 | | Release date: | 2014-11-19 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of 1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one (TAK-063), a highly potent, selective, and orally active phosphodiesterase 10A (PDE10A) inhibitor.
J.Med.Chem., 57, 2014
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3WYL
 | | Crystal structure of the catalytic domain of PDE10A complexed with 5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)-1-(3-(trifluoromethyl)phenyl)pyridazin-4(1H)-one | | Descriptor: | 5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Oki, H, Hayano, Y. | | Deposit date: | 2014-09-01 | | Release date: | 2014-11-19 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Discovery of 1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one (TAK-063), a highly potent, selective, and orally active phosphodiesterase 10A (PDE10A) inhibitor.
J.Med.Chem., 57, 2014
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3WYK
 | | Crystal structure of the catalytic domain of PDE10A complexed with 3-(1-phenyl-1H-pyrazol-5-yl)-1-(3-(trifluoromethyl)phenyl)pyridazin-4(1H)-one | | Descriptor: | 3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Oki, H, Hayano, Y. | | Deposit date: | 2014-09-01 | | Release date: | 2014-11-19 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of 1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one (TAK-063), a highly potent, selective, and orally active phosphodiesterase 10A (PDE10A) inhibitor.
J.Med.Chem., 57, 2014
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