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5NMM
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BU of 5nmm by Molmil
The structure of the polo-box domain (PBD) of Plk1 in complex with Alpha-Bromo-3-Iodotoluene.
Descriptor: Alpha-Bromo-3-Iodotoluene, Serine/threonine-protein kinase PLK1
Authors:Kunciw, D.L, Rossmann, M, Stokes, J.E, De Fusco, C, Spring, D.R, Hyvonen, M.
Deposit date:2017-04-06
Release date:2018-02-21
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:A cryptic hydrophobic pocket in the polo-box domain of the polo-like kinase PLK1 regulates substrate recognition and mitotic chromosome segregation.
Sci Rep, 9, 2019
4DJP
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BU of 4djp by Molmil
Crystal Structure of wild-type HIV-1 Protease in Complex with MKP73
Descriptor: 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
Authors:Schiffer, C.A, Nalam, M.N.L.
Deposit date:2012-02-02
Release date:2012-08-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.4 Å)
Cite: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
Descriptor: 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
Authors:Schiffer, C.A, Nalam, M.N.L.
Deposit date:2012-02-02
Release date:2012-08-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.55 Å)
Cite: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
Descriptor: 2-[(dichloroacetyl)amino]ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate, ACETATE ION, GLYCEROL, ...
Authors:Schiffer, C.A, Nalam, M.N.L.
Deposit date:2012-02-02
Release date:2012-08-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.78 Å)
Cite: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
Descriptor: 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
Authors:Schiffer, C.A, Nalam, M.N.L.
Deposit date:2012-02-02
Release date:2012-08-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Design, synthesis, and biological and structural evaluations of novel HIV-1 protease inhibitors to combat drug resistance.
J.Med.Chem., 55, 2012
8B75
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BU of 8b75 by Molmil
CRYSTAL STRUCTURE OF HUMAN SOLUBLE ADENYLYL CYCLASE IN COMPLEX WITH THE INHIBITOR TDI-011861
Descriptor: 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
Authors:Steegborn, C, Kehr, M.
Deposit date:2022-09-28
Release date:2023-03-29
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Design, Synthesis, and Pharmacological Evaluation of Second-Generation Soluble Adenylyl Cyclase (sAC, ADCY10) Inhibitors with Slow Dissociation Rates.
J.Med.Chem., 65, 2022
8CNH
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BU of 8cnh by Molmil
Crystal structure of human soluble adenylyl cyclase (sAC) in complex with inhibitor TDI-10512
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, Adenylate cyclase type 10, ...
Authors:Steegborn, C.
Deposit date:2023-02-23
Release date:2023-04-26
Last modified:2023-05-17
Method:X-RAY DIFFRACTION (2 Å)
Cite:Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation.
J.Chem.Inf.Model., 63, 2023
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
Descriptor: 1,2-ETHANEDIOL, 4-chloranyl-6-[4-[(3-fluorophenyl)methyl]-1-methyl-pyrazol-3-yl]pyrimidin-2-amine, ACETATE ION, ...
Authors:Steegborn, C, Fushimi, M.
Deposit date:2023-02-28
Release date:2023-04-26
Last modified:2023-05-17
Method:X-RAY DIFFRACTION (2.1 Å)
Cite: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
Descriptor: 1,2-ETHANEDIOL, 2-(dimethylamino)ethyl 5-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-2-methyl-4-(phenylmethyl)pyrazole-3-carboxylate, ACETATE ION, ...
Authors:Steegborn, C, Fushimi, M.
Deposit date:2023-02-28
Release date:2023-04-26
Last modified:2023-05-17
Method:X-RAY DIFFRACTION (2.1 Å)
Cite: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
Descriptor: 1,2-ETHANEDIOL, 4-chloranyl-6-[1-methyl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrimidin-2-amine, ACETATE ION, ...
Authors:Steegborn, C.
Deposit date:2023-02-27
Release date:2024-01-03
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation.
J.Chem.Inf.Model., 63, 2023
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數據於2024-07-31公開中

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