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5ZKP
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BU of 5zkp by Molmil
Crystal structure of the human platelet-activating factor receptor in complex with SR 27417
分子名称: FLAVIN MONONUCLEOTIDE, N1,N1-dimethyl-N2-[(pyridin-3-yl)methyl]-N2-{4-[2,4,6-tri(propan-2-yl)phenyl]-1,3-thiazol-2-yl}ethane-1,2-diamine, Platelet-activating factor receptor,Flavodoxin,Platelet-activating factor receptor
著者Cao, C, Zhao, Q, Zhang, X.C, Wu, B.
登録日2018-03-25
公開日2018-06-20
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.81 Å)
主引用文献Structural basis for signal recognition and transduction by platelet-activating-factor receptor.
Nat. Struct. Mol. Biol., 25, 2018
6AFR
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BU of 6afr by Molmil
Crystal Structure of the first bromodomain of human BRD4 in complex with 5-((4-fluoro-1H-imidazol-1-yl)methyl)quinolin-8-ol
分子名称: 5-[(4-fluoranylimidazol-1-yl)methyl]quinolin-8-ol, Bromodomain-containing protein 4
著者Xing, J, Zhang, R.K, Zheng, M.Y, Luo, C, Jiang, X.R.
登録日2018-08-08
公開日2018-12-12
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.998 Å)
主引用文献Rational design of 5-((1H-imidazol-1-yl)methyl)quinolin-8-ol derivatives as novel bromodomain-containing protein 4 inhibitors
Eur J Med Chem, 163, 2018
8GXP
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BU of 8gxp by Molmil
Complex structure of RORgama with betulinic acid
分子名称: Betulinic acid, Nuclear receptor ROR-gamma
著者Zhang, X.L, Xu, C, Bai, F.
登録日2022-09-20
公開日2023-06-07
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Discovery, structural optimization, and anti-tumor bioactivity evaluations of betulinic acid derivatives as a new type of ROR gamma antagonists.
Eur.J.Med.Chem., 257, 2023
4K1I
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BU of 4k1i by Molmil
Induced opening of influenza virus neuraminidase N2 150-loop suggests an important role in inhibitor binding
分子名称: (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
著者Wu, Y, Gao, F, Qi, J.X, Gao, G.F.
登録日2013-04-05
公開日2013-06-05
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Induced opening of influenza virus neuraminidase N2 150-loop suggests an important role in inhibitor binding
Sci Rep, 3, 2013
4YZW
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BU of 4yzw by Molmil
Crystal structure of AgPPO8
分子名称: AGAP004976-PA, COPPER (II) ION
著者Hu, Y.
登録日2015-03-25
公開日2015-12-23
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献The structure of a prophenoloxidase (PPO) from Anopheles gambiae provides new insights into the mechanism of PPO activation.
Bmc Biol., 14, 2016
4K1J
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BU of 4k1j by Molmil
Induced opening of influenza virus neuraminidase N2 150-loop suggests an important role in inhibitor binding
分子名称: (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
著者Wu, Y, Gao, F, Qi, J.X, Gao, G.F.
登録日2013-04-05
公開日2013-06-05
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Induced opening of influenza virus neuraminidase N2 150-loop suggests an important role in inhibitor binding
Sci Rep, 3, 2013
4K1K
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BU of 4k1k by Molmil
Induced opening of influenza virus neuraminidase N2 150-loop suggests an important role in inhibitor binding
分子名称: (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
著者Wu, Y, Gao, F, Qi, J.X, Gao, G.F.
登録日2013-04-05
公開日2013-06-05
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Induced opening of influenza virus neuraminidase N2 150-loop suggests an important role in inhibitor binding
Sci Rep, 3, 2013
4K1H
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BU of 4k1h by Molmil
Induced opening of influenza virus neuraminidase N2 150-loop suggests an important role in inhibitor binding
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Neuraminidase, ...
著者Wu, Y, Gao, F, Qi, J.X, Gao, G.F.
登録日2013-04-05
公開日2013-06-05
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.797 Å)
主引用文献Induced opening of influenza virus neuraminidase N2 150-loop suggests an important role in inhibitor binding
Sci Rep, 3, 2013
4NWW
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BU of 4nww by Molmil
Crystal structure of an N-terminally truncated capsid protein mutant of Orsay virus
分子名称: CALCIUM ION, Capsid protein
著者Tao, Y.J, Guo, Y.R.
登録日2013-12-06
公開日2014-08-20
最終更新日2017-11-22
実験手法X-RAY DIFFRACTION (3.75 Å)
主引用文献Crystal structure of a nematode-infecting virus.
Proc.Natl.Acad.Sci.USA, 111, 2014
2BX3
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BU of 2bx3 by Molmil
Crystal Structure of SARS Coronavirus Main Proteinase (P43212)
分子名称: 3C-like proteinase nsp5
著者Verschueren, K.H.G, Mesters, J.R, Hilgenfeld, R.
登録日2005-07-22
公開日2005-09-26
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Ph-Dependent Conformational Flexibility of the Sars-Cov Main Proteinase (M(Pro)) Dimer: Molecular Dynamics Simulations and Multiple X-Ray Structure Analyses.
J.Mol.Biol., 354, 2005
2BX4
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BU of 2bx4 by Molmil
Crystal Structure of SARS Coronavirus Main Proteinase (P21212)
分子名称: 3C-like proteinase nsp5
著者Verschueren, K.H.G, Mesters, J.R, Bigalke, J, Hilgenfeld, R.
登録日2005-07-22
公開日2005-09-26
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.79 Å)
主引用文献Ph-Dependent Conformational Flexibility of the Sars-Cov Main Proteinase (M(Pro)) Dimer: Molecular Dynamics Simulations and Multiple X-Ray Structure Analyses.
J.Mol.Biol., 354, 2005
4OEX
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BU of 4oex by Molmil
Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors
分子名称: 6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ...
著者Chen, T.T, Ren, J, Xu, Y.C.
登録日2014-01-14
公開日2015-04-01
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors.
J.Med.Chem., 57, 2014
6IUP
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BU of 6iup by Molmil
Crystal structure of FGFR4 kinase domain in complex with compound 5
分子名称: DIMETHYL SULFOXIDE, Fibroblast growth factor receptor 4, N-{4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl}prop-2-enamide
著者Xu, Y, Liu, Q.
登録日2018-11-29
公開日2019-11-06
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery and Development of a Series of Pyrazolo[3,4-d]pyridazinone Compounds as the Novel Covalent Fibroblast Growth Factor Receptor Inhibitors by the Rational Drug Design.
J.Med.Chem., 62, 2019
4OEW
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BU of 4oew by Molmil
Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors
分子名称: 6-ethyl-5-iodo-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ...
著者Chen, T.T, Ren, J, Xu, Y.C.
登録日2014-01-14
公開日2015-04-01
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.44 Å)
主引用文献Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors.
J.Med.Chem., 57, 2014
4NWV
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BU of 4nwv by Molmil
Crystal structure of Orsay virus-like particle
分子名称: CALCIUM ION, Capsid protein
著者Tao, Y.J, Guo, Y.R.
登録日2013-12-06
公開日2014-08-20
最終更新日2017-11-22
実験手法X-RAY DIFFRACTION (3.25 Å)
主引用文献Crystal structure of a nematode-infecting virus.
Proc.Natl.Acad.Sci.USA, 111, 2014
1J4H
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BU of 1j4h by Molmil
crystal structure analysis of the FKBP12 complexed with 000107 small molecule
分子名称: 3-PHENYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-CARBONYL]-AMINO}-PROPIONIC ACID ETHYL ESTER, FKBP12
著者Li, P, Ding, Y, Wang, L, Wu, B, Shu, C, Li, S, Shen, B, Rao, Z.
登録日2001-09-30
公開日2003-06-03
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Design and structure-based study of new potential FKBP12 inhibitors.
Biophys.J., 85, 2003
1J4I
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BU of 1j4i by Molmil
crystal structure analysis of the FKBP12 complexed with 000308 small molecule
分子名称: 4-METHYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-CARBONYL]-AMINO}-PENTANOIC ACID, FKBP12
著者Li, P, Ding, Y, Wang, L, Wu, B, Shu, C, Li, S, Shen, B, Rao, Z.
登録日2001-09-30
公開日2003-06-03
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Design and structure-based study of new potential FKBP12 inhibitors.
Biophys.J., 85, 2003
6IZH
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BU of 6izh by Molmil
Crystal structure of deaminase AmnE from Pseudomonas sp. AP-3
分子名称: 2-aminomuconate deaminase, MAGNESIUM ION
著者Chen, Y.J, Chen, Y.P, Su, D.
登録日2018-12-19
公開日2019-01-02
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.754 Å)
主引用文献A Unique Homo-Hexameric Structure of 2-Aminomuconate Deaminase in the BacteriumPseudomonas species AP-3.
Front Microbiol, 10, 2019
2GHU
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BU of 2ghu by Molmil
Crystal structure of falcipain-2 from Plasmodium falciparum
分子名称: falcipain 2
著者Hogg, T, Nagarajan, K, Schmidt, C.L, Hilgenfeld, R.
登録日2006-03-27
公開日2006-06-06
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Structural and Functional Characterization of Falcipain-2, a Hemoglobinase from the Malarial Parasite Plasmodium falciparum.
J.Biol.Chem., 281, 2006
2H12
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BU of 2h12 by Molmil
Structure of Acetobacter aceti citrate synthase complexed with oxaloacetate and carboxymethyldethia coenzyme A (CMX)
分子名称: CARBOXYMETHYLDETHIA COENZYME *A, Citrate synthase, OXALOACETATE ION, ...
著者Starks, C.M, Kappock, T.J.
登録日2006-05-15
公開日2006-09-26
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Structure of a NADH-insensitive hexameric citrate synthase that resists acid inactivation.
Biochemistry, 45, 2006
2JQC
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BU of 2jqc by Molmil
A L-amino acid mutant of a D-amino acid containing conopeptide
分子名称: L-mr12
著者Huang, F, Du, W, Han, Y, Wang, C, Chi, C.
登録日2007-05-31
公開日2008-04-15
最終更新日2023-12-20
実験手法SOLUTION NMR
主引用文献Purification and structural characterization of a d-amino acid-containing conopeptide, conomarphin, from Conus marmoreus
Febs J., 275, 2008
3SIE
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BU of 3sie by Molmil
Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors
分子名称: 5-bromo-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, cGMP-specific 3',5'-cyclic phosphodiesterase
著者Chen, T.T, Chen, T, Xu, Y.C.
登録日2011-06-17
公開日2011-08-24
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors.
J.Med.Chem., 54, 2011
3SHZ
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BU of 3shz by Molmil
Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors
分子名称: 5-chloro-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ...
著者Chen, T.T, Chen, T, Xu, Y.C.
登録日2011-06-17
公開日2011-08-24
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.449 Å)
主引用文献Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors.
J.Med.Chem., 54, 2011
5W54
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BU of 5w54 by Molmil
Cytokine-like Stress Response Peptide-2 in Manduca Sexta
分子名称: Stress Response Peptide-2
著者Schrag, L.G, Herrera, A.I, Prakash, O.
登録日2017-06-14
公開日2017-07-12
最終更新日2023-06-14
実験手法SOLUTION NMR
主引用文献Solution Structure and Expression Profile of an Insect Cytokine: Manduca sexta Stress Response Peptide-2.
Protein Pept. Lett., 24, 2017
3SHY
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BU of 3shy by Molmil
Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors
分子名称: 6-ethyl-5-fluoro-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ...
著者Chen, T.T, Chen, T, Xu, Y.C.
登録日2011-06-17
公開日2011-08-24
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.647 Å)
主引用文献Utilization of Halogen Bond in Lead Optimization: A Case Study of Rational Design of Potent Phosphodiesterase Type 5 (PDE5) Inhibitors.
J.Med.Chem., 54, 2011

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