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6TV3
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BU of 6tv3 by Molmil
HumRadA1 in complex with 3-amino-2-naphthoic acid
分子名称: 3-azanylnaphthalene-2-carboxylic acid, DNA repair and recombination protein RadA, GLYCEROL, ...
著者Marsh, M.E, Hyvonen, M.
登録日2020-01-08
公開日2021-01-27
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献A small-molecule inhibitor of the BRCA2-RAD51 interaction modulates RAD51 assembly and potentiates DNA damage-induced cell death.
Cell Chem Biol, 28, 2021
4DJP
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BU of 4djp by Molmil
Crystal Structure of wild-type HIV-1 Protease in Complex with MKP73
分子名称: PHOSPHATE ION, Pol polyprotein, methyl (2S)-3-({[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamoyl}oxy)-2-methylpropanoate
著者Schiffer, C.A, Nalam, M.N.L.
登録日2012-02-02
公開日2012-08-01
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Design, synthesis, and biological and structural evaluations of novel HIV-1 protease inhibitors to combat drug resistance.
J.Med.Chem., 55, 2012
4DJR
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BU of 4djr by Molmil
Crystal Structure of wild-type HIV-1 Protease in Complex with MKP97
分子名称: PHOSPHATE ION, Pol polyprotein, [(2S)-5-oxopyrrolidin-2-yl]methyl [(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
著者Schiffer, C.A, Nalam, M.N.L.
登録日2012-02-02
公開日2012-08-01
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Design, synthesis, and biological and structural evaluations of novel HIV-1 protease inhibitors to combat drug resistance.
J.Med.Chem., 55, 2012
4DJO
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BU of 4djo by Molmil
Crystal Structure of wild-type HIV-1 Protease in Complex with MKP56
分子名称: 2-[(dichloroacetyl)amino]ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate, ACETATE ION, GLYCEROL, ...
著者Schiffer, C.A, Nalam, M.N.L.
登録日2012-02-02
公開日2012-08-01
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Design, synthesis, and biological and structural evaluations of novel HIV-1 protease inhibitors to combat drug resistance.
J.Med.Chem., 55, 2012
4DJQ
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BU of 4djq by Molmil
Crystal Structure of wild-type HIV-1 Protease in Complex with MKP86
分子名称: 2-(2-oxoimidazolidin-1-yl)ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate, PHOSPHATE ION, Pol polyprotein
著者Schiffer, C.A, Nalam, M.N.L.
登録日2012-02-02
公開日2012-08-01
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Design, synthesis, and biological and structural evaluations of novel HIV-1 protease inhibitors to combat drug resistance.
J.Med.Chem., 55, 2012
8COJ
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BU of 8coj by Molmil
Crystal structure of human soluble adenylyl cyclase catalytic domain in complex with the inhibitor TDI-10228
分子名称: 1,2-ETHANEDIOL, 4-chloranyl-6-[4-[(3-fluorophenyl)methyl]-1-methyl-pyrazol-3-yl]pyrimidin-2-amine, ACETATE ION, ...
著者Steegborn, C, Fushimi, M.
登録日2023-02-28
公開日2023-04-26
最終更新日2023-05-17
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation.
J.Chem.Inf.Model., 63, 2023
8COT
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BU of 8cot by Molmil
Complex of human soluble adenylyl cyclase 10 catalytic core with inhibitor TDI-10962
分子名称: 1,2-ETHANEDIOL, 2-(dimethylamino)ethyl 5-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-2-methyl-4-(phenylmethyl)pyrazole-3-carboxylate, ACETATE ION, ...
著者Steegborn, C, Fushimi, M.
登録日2023-02-28
公開日2023-04-26
最終更新日2023-05-17
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation.
J.Chem.Inf.Model., 63, 2023
8CO7
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BU of 8co7 by Molmil
Crystal structure of human soluble adenylyl cyclase (sAC) in complex with inhibitor TDI-09066
分子名称: 1,2-ETHANEDIOL, 4-chloranyl-6-[1-methyl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrimidin-2-amine, ACETATE ION, ...
著者Steegborn, C.
登録日2023-02-27
公開日2024-01-03
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation.
J.Chem.Inf.Model., 63, 2023
8CNH
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BU of 8cnh by Molmil
Crystal structure of human soluble adenylyl cyclase (sAC) in complex with inhibitor TDI-10512
分子名称: 1,2-ETHANEDIOL, ACETATE ION, Adenylate cyclase type 10, ...
著者Steegborn, C.
登録日2023-02-23
公開日2023-04-26
最終更新日2023-05-17
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation.
J.Chem.Inf.Model., 63, 2023
8B75
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BU of 8b75 by Molmil
CRYSTAL STRUCTURE OF HUMAN SOLUBLE ADENYLYL CYCLASE IN COMPLEX WITH THE INHIBITOR TDI-011861
分子名称: Adenylate cyclase type 10, [(3~{R})-4-[2-[2-[[3-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-1-[bis(fluoranyl)methyl]pyrazol-4-yl]methyl]phenoxy]ethyl]morpholin-3-yl]methanol
著者Steegborn, C, Kehr, M.
登録日2022-09-28
公開日2023-03-29
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Design, Synthesis, and Pharmacological Evaluation of Second-Generation Soluble Adenylyl Cyclase (sAC, ADCY10) Inhibitors with Slow Dissociation Rates.
J.Med.Chem., 65, 2022
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