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5WHC
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BU of 5whc by Molmil
USP7 in complex with Cpd2 (4-(3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl)phenol)
分子名称: 4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol, GLYCEROL, Ubiquitin carboxyl-terminal hydrolase 7
著者Murray, J.M, Rouge, L.
登録日2017-07-16
公開日2017-12-13
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.548 Å)
主引用文献Discovery of Small-Molecule Inhibitors of Ubiquitin Specific Protease 7 (USP7) Using Integrated NMR and in Silico Techniques.
J. Med. Chem., 60, 2017
1OBM
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BU of 1obm by Molmil
RECOMBINANT SPERM WHALE MYOGLOBIN 29F/64Q/68F/122N MUTANT (MET)
分子名称: MYOGLOBIN, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION
著者Brucker, E.A, Lile, R.A, Phillips Jr, G.N.
登録日1997-12-19
公開日1998-04-08
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Solution and crystal structures of a sperm whale myoglobin triple mutant that mimics the sulfide-binding hemoglobin from Lucina pectinata.
J.Biol.Chem., 273, 1998
6IVE
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BU of 6ive by Molmil
Molecular structure of a thermostable and a Zinc ion binding gamma-class carbonic anhydrase
分子名称: Ferripyochelin-binding protein, PHOSPHATE ION, ZINC ION
著者Wang, W.M, Wang, H.F.
登録日2018-12-03
公開日2019-04-03
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Molecular structure of thermostable and zinc-ion-binding gamma-class carbonic anhydrases.
Biometals, 32, 2019
4PHW
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BU of 4phw by Molmil
Crystal Structure of PDE10A with 1H-benzimidazol-2-yl(4-((3-(tetrahydro-2H-pyran-4-yl)-2-pyridinyl)oxy)phenyl)methanone
分子名称: 1H-benzimidazol-2-yl(4-{[3-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]oxy}phenyl)methanone, SULFATE ION, ZINC ION, ...
著者Chmait, S.
登録日2014-05-07
公開日2014-08-06
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery of Clinical Candidate 1-(4-(3-(4-(1H-Benzo[d]imidazole-2-carbonyl)phenoxy)pyrazin-2-yl)piperidin-1-yl)ethanone (AMG 579), A Potent, Selective, and Efficacious Inhibitor of Phosphodiesterase 10A (PDE10A).
J.Med.Chem., 57, 2014
4P1R
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BU of 4p1r by Molmil
Crystal Structure of PDE10A with Imidazo[4,5-b]pyridines as Potent and Selective Inhibitors
分子名称: GLYCEROL, N-[4-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)phenyl]-5-methylpyridin-2-amine, SULFATE ION, ...
著者Chmait, S.
登録日2014-02-27
公開日2014-07-23
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.243 Å)
主引用文献Discovery of Novel Imidazo[4,5-b]pyridines as Potent and Selective Inhibitors of Phosphodiesterase 10A (PDE10A).
Acs Med.Chem.Lett., 5, 2014
7B7V
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BU of 7b7v by Molmil
Structure of NUDT15 in complex with Acyclovir monophosphate
分子名称: 2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl dihydrogen phosphate, CHLORIDE ION, MAGNESIUM ION, ...
著者Rehling, D, Stenmark, P.
登録日2020-12-11
公開日2021-05-19
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献NUDT15 polymorphism influences the metabolism and therapeutic effects of acyclovir and ganciclovir.
Nat Commun, 12, 2021
4TPP
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BU of 4tpp by Molmil
2-(3-alkoxy-1-azetidinyl) quinolines as novel PDE10A inhibitors
分子名称: 1-[4-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}quinoxalin-2-yl)piperidin-1-yl]ethanone, GLYCEROL, SULFATE ION, ...
著者Chmait, S.
登録日2014-06-09
公開日2014-12-17
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Synthesis and preliminary biological evaluation of potent and selective 2-(3-alkoxy-1-azetidinyl) quinolines as novel PDE10A inhibitors with improved solubility.
Bioorg.Med.Chem., 22, 2014
4TPM
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BU of 4tpm by Molmil
Crystal structure of 2-(3-alkoxy-1-azetidinyl) quinolines as PDE10A Inhibitors
分子名称: GLYCEROL, SULFATE ION, ZINC ION, ...
著者Chmait, S.
登録日2014-06-08
公開日2014-12-17
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2.77 Å)
主引用文献Synthesis and preliminary biological evaluation of potent and selective 2-(3-alkoxy-1-azetidinyl) quinolines as novel PDE10A inhibitors with improved solubility.
Bioorg.Med.Chem., 22, 2014
5KBX
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BU of 5kbx by Molmil
Co-crystal structure of the Saccharomyces cerevisiae histidine phosphotransfer signaling protein Ypd1 and the receiver domain of its downstream response regulator Ssk1
分子名称: GLYCEROL, Osmolarity two-component system protein SSK1, PHOSPHATE ION, ...
著者Menon, S.K, West, A.H.
登録日2016-06-03
公開日2017-06-07
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Insights revealed by the co-crystal structure of the Saccharomyces cerevisiae histidine phosphotransfer signaling protein Ypd1 and the receiver domain of its downstream response regulator Ssk1
To Be Published
6M3C
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BU of 6m3c by Molmil
hAPC-h1573 Fab complex
分子名称: Vitamin K-dependent protein C heavy chain, Vitamin K-dependent protein C light chain, h1573 Fab H chain, ...
著者Wang, X, Wang, D, Zhao, X, Egner, U.
登録日2020-03-03
公開日2020-07-08
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (3.7 Å)
主引用文献Targeted inhibition of activated protein C by a non-active-site inhibitory antibody to treat hemophilia.
Nat Commun, 11, 2020
6M3B
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BU of 6m3b by Molmil
hAPC-c25k23 Fab complex
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Vitamin K-dependent protein C heavy chain, Vitamin K-dependent protein C light chain, ...
著者Wang, X, Li, L, Zhao, X, Egner, U.
登録日2020-03-03
公開日2020-07-08
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Targeted inhibition of activated protein C by a non-active-site inhibitory antibody to treat hemophilia.
Nat Commun, 11, 2020
7YHW
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BU of 7yhw by Molmil
Cryo-EM structure of SARS-CoV-2 Omicron BA.2.12.1 RBD in complex with human ACE2 (local refinement)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Zhao, Z.N, Xie, Y.F, Qi, J.X, Gao, G.F.
登録日2022-07-14
公開日2023-07-19
最終更新日2025-07-02
実験手法ELECTRON MICROSCOPY (3.09 Å)
主引用文献Structural basis for receptor binding and broader interspecies receptor recognition of currently circulating Omicron sub-variants.
Nat Commun, 14, 2023
4N7M
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BU of 4n7m by Molmil
Tailoring Small Molecules for an Allosteric Site on Procaspase-6
分子名称: 3-(pyrrolidin-1-yl)isoquinolin-1(2H)-one, Caspase-6, PHOSPHATE ION
著者Murray, J.M, Steffek, M.
登録日2013-10-15
公開日2013-12-18
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.125 Å)
主引用文献Tailoring small molecules for an allosteric site on procaspase-6.
Chemmedchem, 9, 2014
4N7J
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BU of 4n7j by Molmil
Tailoring Small Molecules for an Allosteric Site on Procaspase-6
分子名称: 3-(pyrrolidin-1-yl)isoquinolin-1(2H)-one, Caspase-6, PHOSPHATE ION
著者Murray, J.M, Steffek, M.
登録日2013-10-15
公開日2013-12-18
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.673 Å)
主引用文献Tailoring small molecules for an allosteric site on procaspase-6.
Chemmedchem, 9, 2014
4NBN
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BU of 4nbn by Molmil
Tailoring Small Molecules for an Allosteric Site on Procaspase-6
分子名称: 2,2'-[pyrimidine-4,6-diylbis(iminomethanediyl)]diphenol, Caspase-6, PHOSPHATE ION
著者Murray, J.M, Steffek, M.
登録日2013-10-23
公開日2013-12-18
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Tailoring small molecules for an allosteric site on procaspase-6.
Chemmedchem, 9, 2014
4N5D
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BU of 4n5d by Molmil
Tailoring Small Molecules for an Allosteric Site on Procaspase-6: Cpd1
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 6-amino-2,8-dimethylpyrido[2,3-d]pyrimidin-7(8H)-one, Caspase-6, ...
著者Murray, J.M, Steffek, M.
登録日2013-10-09
公開日2013-12-18
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Tailoring small molecules for an allosteric site on procaspase-6.
Chemmedchem, 9, 2014
4N6G
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BU of 4n6g by Molmil
Tailoring Small Molecules for an Allosteric Site on Procaspase-6
分子名称: 3-(pyrrolidin-1-yl)isoquinolin-1(2H)-one, Caspase-6, PHOSPHATE ION
著者Murray, J.M, Steffek, M.
登録日2013-10-11
公開日2014-01-01
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.142 Å)
主引用文献Tailoring small molecules for an allosteric site on procaspase-6.
Chemmedchem, 9, 2014
4NBK
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BU of 4nbk by Molmil
Tailoring Small Molecules for an Allosteric Site on Procaspase-6
分子名称: 2-{[(3-methylpyridin-2-yl)amino]methyl}phenol, Caspase-6, PHOSPHATE ION
著者Murray, J.M, Steffek, M.
登録日2013-10-23
公開日2014-01-01
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.936 Å)
主引用文献Tailoring small molecules for an allosteric site on procaspase-6.
Chemmedchem, 9, 2014
4NBL
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BU of 4nbl by Molmil
Tailoring Small Molecules for an Allosteric Site on Procaspase-6
分子名称: 5-fluoro-2-({[3-(pyrimidin-2-yl)pyridin-2-yl]amino}methyl)phenol, Caspase-6, PHOSPHATE ION
著者Murray, J.M, Steffek, M.
登録日2013-10-23
公開日2014-01-01
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.756 Å)
主引用文献Tailoring small molecules for an allosteric site on procaspase-6.
Chemmedchem, 9, 2014
4P0N
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BU of 4p0n by Molmil
Crystal structure of PDE10a with a novel Imidazo[4,5-b]pyridine inhibitor
分子名称: GLYCEROL, N-[cis-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine, N-[trans-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine, ...
著者Chmait, S.
登録日2014-02-21
公開日2014-10-01
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Discovery of Novel Imidazo[4,5-b]pyridines as Potent and Selective Inhibitors of Phosphodiesterase 10A (PDE10A).
Acs Med.Chem.Lett., 5, 2014
6IHB
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BU of 6ihb by Molmil
Adeno-Associated Virus 2 in complex with AAVR
分子名称: Capsid protein VP1, Dyslexia-associated protein KIAA0319-like protein
著者Lou, Z.Y, Zhang, R.
登録日2018-09-29
公開日2019-03-20
最終更新日2025-06-25
実験手法ELECTRON MICROSCOPY (2.84 Å)
主引用文献Adeno-associated virus 2 bound to its cellular receptor AAVR.
Nat Microbiol, 4, 2019
6J0W
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BU of 6j0w by Molmil
Crystal Structure of Yeast Rtt107 and Nse6
分子名称: Peptide from DNA repair protein KRE29, Regulator of Ty1 transposition protein 107
著者Wan, B, Wu, J, Lei, M.
登録日2018-12-27
公開日2019-08-14
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Molecular Basis for Control of Diverse Genome Stability Factors by the Multi-BRCT Scaffold Rtt107.
Mol.Cell, 75, 2019
6J0V
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BU of 6j0v by Molmil
Crystal Structure of Yeast Rtt107
分子名称: Regulator of Ty1 transposition protein 107
著者Wan, B, Wu, J, Lei, M.
登録日2018-12-27
公開日2019-08-14
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (2.314 Å)
主引用文献Molecular Basis for Control of Diverse Genome Stability Factors by the Multi-BRCT Scaffold Rtt107.
Mol.Cell, 75, 2019
6J0Y
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BU of 6j0y by Molmil
Crystal Structure of Yeast Rtt107 and Slx4
分子名称: Peptide from Structure-specific endonuclease subunit SLX4, Regulator of Ty1 transposition protein 107
著者Wan, B, Wu, J, Lei, M.
登録日2018-12-27
公開日2019-08-14
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Molecular Basis for Control of Diverse Genome Stability Factors by the Multi-BRCT Scaffold Rtt107.
Mol.Cell, 75, 2019
6J0X
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BU of 6j0x by Molmil
Crystal Structure of Yeast Rtt107 and Mms22
分子名称: Peptide from E3 ubiquitin-protein ligase substrate receptor MMS22, Regulator of Ty1 transposition protein 107
著者Wan, B, Wu, J, Lei, M.
登録日2018-12-27
公開日2019-08-14
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.31 Å)
主引用文献Molecular Basis for Control of Diverse Genome Stability Factors by the Multi-BRCT Scaffold Rtt107.
Mol.Cell, 75, 2019

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