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7KHL
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BU of 7khl by Molmil
BRD4-BD1 Compound6 (methyl 4-(3,5-difluoropyridin-2-yl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxylate)
Descriptor: Bromodomain-containing protein 4, GLYCEROL, methyl 7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carboxylate
Authors:Murray, J.M.
Deposit date:2020-10-21
Release date:2021-02-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.286 Å)
Cite:Antibody-Mediated Delivery of Chimeric BRD4 Degraders. Part 2: Improvement of In Vitro Antiproliferation Activity and In Vivo Antitumor Efficacy.
J.Med.Chem., 64, 2021
7KHH
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BU of 7khh by Molmil
Ternary complex of VHL/BRD4-BD1/Compound9 (4-(3,5-difluoropyridin-2-yl)-N-(11-(((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-11-oxoundecyl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxamide)
Descriptor: Bromodomain-containing protein 4, Elongin-B, Elongin-C, ...
Authors:Murray, J.M.
Deposit date:2020-10-21
Release date:2021-02-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.281 Å)
Cite:Antibody-Mediated Delivery of Chimeric BRD4 Degraders. Part 2: Improvement of In Vitro Antiproliferation Activity and In Vivo Antitumor Efficacy.
J.Med.Chem., 64, 2021
7NLD
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BU of 7nld by Molmil
Structure of human Programmed cell death 1 ligand 1 (PD-L1) with low molecular mass inhibitor
Descriptor: N-(2-((2'-chloro-3'-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-methoxy-[1,1'-biphenyl]-4-yl)(methyl)amino)ethyl)methanesulfonamide, Programmed cell death 1 ligand 1
Authors:Sala, D, Magiera-Mularz, K, Muszak, D, Surmiak, E, Grudnik, P, Holak, T.A.
Deposit date:2021-02-22
Release date:2021-08-11
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Terphenyl-Based Small-Molecule Inhibitors of Programmed Cell Death-1/Programmed Death-Ligand 1 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
6R3K
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BU of 6r3k by Molmil
Structure of human Programmed cell death 1 ligand 1 (PD-L1) with low molecular mass inhibitor
Descriptor: (2~{S},4~{R})-1-[[5-chloranyl-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxylic acid, 1,2-ETHANEDIOL, Programmed cell death 1 ligand 1
Authors:Zak, K.M, Grudnik, P, Skalniak, L, Dubin, G, Holak, T.A.
Deposit date:2019-03-20
Release date:2019-04-03
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Terphenyl-Based Small-Molecule Inhibitors of Programmed Cell Death-1/Programmed Death-Ligand 1 Protein-Protein Interaction.
J.Med.Chem., 64, 2021
7BO4
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BU of 7bo4 by Molmil
Human Butyrylcholinesterase in complex with 3-(2-(butyl(2-cycloheptylethyl)amino)ethyl)-1H-indol-6-ol
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 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, ...
Authors:Brazzolotto, X, Meden, A, Knez, D, Nachon, F, Gobec, S.
Deposit date:2021-01-23
Release date:2022-03-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.401 Å)
Cite:From tryptophan-based amides to tertiary amines: Optimization of a butyrylcholinesterase inhibitor series.
Eur.J.Med.Chem., 234, 2022
7BO3
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BU of 7bo3 by Molmil
Human Butyrylcholinesterase in complex with N-(2-(1H-Indol-3-yl)ethyl)-2-cycloheptyl-N-methylethan-1-amine
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 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, ...
Authors:Brazzolotto, X, Meden, A, Knez, D, Nachon, F, Gobec, S.
Deposit date:2021-01-23
Release date:2022-03-02
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:From tryptophan-based amides to tertiary amines: Optimization of a butyrylcholinesterase inhibitor series.
Eur.J.Med.Chem., 234, 2022
2YMW
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BU of 2ymw by Molmil
Structure of the epsilon-lysine oxidase from Marinomonas mediterranea
Descriptor: ETHANOL, GLYCEROL, L-LYSINE 6-OXIDASE, ...
Authors:Medrano, F.J, Romero, A.
Deposit date:2012-10-10
Release date:2013-10-23
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Structure of the Epsilon-Lysine Oxidase from Marinomonas Mediterranea
To be Published
3R84
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BU of 3r84 by Molmil
Structure of the Mediator head subcomplex Med11/22
Descriptor: Mediator of RNA polymerase II transcription subunit 11, Mediator of RNA polymerase II transcription subunit 22
Authors:Seizl, M, Lariviere, L, Pfaffenender, T, Wenzeck, L, Cramer, P.
Deposit date:2011-03-23
Release date:2011-04-27
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Mediator head subcomplex Med11/22 contains a common helix bundle building block with a specific function in transcription initiation complex stabilization.
Nucleic Acids Res., 39, 2011
3LSF
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BU of 3lsf by Molmil
Piracetam bound to the ligand binding domain of GluA2
Descriptor: 2-(2-oxopyrrolidin-1-yl)acetamide, GLUTAMIC ACID, Glutamate receptor 2, ...
Authors:Ahmed, A.H, Ptak, C.P, Oswald, R.E.
Deposit date:2010-02-12
Release date:2010-03-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.851 Å)
Cite:Piracetam Defines a New Binding Site for Allosteric Modulators of alpha-Amino-3-hydroxy-5-methyl-4-isoxazole-propionic Acid (AMPA) Receptors.
J.Med.Chem., 53, 2010
3LSL
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BU of 3lsl by Molmil
Piracetam bound to the ligand binding domain of GluA2 (flop form)
Descriptor: 2-(2-oxopyrrolidin-1-yl)acetamide, GLUTAMIC ACID, Glutamate receptor 2, ...
Authors:Ahmed, A.H, Oswald, R.E.
Deposit date:2010-02-12
Release date:2010-03-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.122 Å)
Cite:Piracetam Defines a New Binding Site for Allosteric Modulators of alpha-Amino-3-hydroxy-5-methyl-4-isoxazole-propionic Acid (AMPA) Receptors.
J.Med.Chem., 53, 2010
3LSX
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BU of 3lsx by Molmil
Piracetam bound to the ligand binding domain of GluA3
Descriptor: 2-(2-oxopyrrolidin-1-yl)acetamide, GLUTAMIC ACID, GluA3 S1S2 domain, ...
Authors:Ahmed, A.H, Oswald, R.E.
Deposit date:2010-02-13
Release date:2011-03-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.006 Å)
Cite:Piracetam Defines a New Binding Site for Allosteric Modulators of alpha-Amino-3-hydroxy-5-methyl-4-isoxazole-propionic Acid (AMPA) Receptors.
J.Med.Chem., 53, 2010
3LSW
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BU of 3lsw by Molmil
Aniracetam bound to the ligand binding domain of GluA3
Descriptor: 1-(4-METHOXYBENZOYL)-2-PYRROLIDINONE, GLUTAMIC ACID, GluA2 S1S2 domain, ...
Authors:Ahmed, A.H, Oswald, R.E.
Deposit date:2010-02-13
Release date:2010-03-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.752 Å)
Cite:Piracetam Defines a New Binding Site for Allosteric Modulators of alpha-Amino-3-hydroxy-5-methyl-4-isoxazole-propionic Acid (AMPA) Receptors.
J.Med.Chem., 53, 2010
6ALY
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BU of 6aly by Molmil
Solution structure of yeast Med15 ABD2 residues 277-368
Descriptor: Mediator of RNA polymerase II transcription subunit 15
Authors:Tuttle, L.M, Pacheco, D, Warfield, L, Hahn, S, Klevit, R.E.
Deposit date:2017-08-08
Release date:2018-03-21
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Gcn4-Mediator Specificity Is Mediated by a Large and Dynamic Fuzzy Protein-Protein Complex.
Cell Rep, 22, 2018
5U0P
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BU of 5u0p by Molmil
Cryo-EM structure of the transcriptional Mediator
Descriptor: Mediator complex subunit 10, Mediator complex subunit 11, Mediator complex subunit 14, ...
Authors:Tsai, K.-L, Yu, X, Gopalan, S, Chao, T.-C, Zhang, Y, Florens, L, Washburn, M.P, Murakami, K, Conaway, R.C, Conaway, J.W, Asturias, F.
Deposit date:2016-11-26
Release date:2017-03-08
Last modified:2024-03-13
Method:ELECTRON MICROSCOPY (4.4 Å)
Cite:Mediator structure and rearrangements required for holoenzyme formation.
Nature, 544, 2017
5U0S
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BU of 5u0s by Molmil
Cryo-EM structure of the Mediator-RNAPII complex
Descriptor: Mediator complex subunit 10, Mediator complex subunit 11, Mediator complex subunit 14, ...
Authors:Tsai, K.-L, Yu, X, Gopalan, S, Chao, T.-C, Zhang, Y, Florens, L, Washburn, M.P, Murakami, K, Conaway, R.C, Conaway, J.W, Asturias, F.
Deposit date:2016-11-26
Release date:2017-03-08
Last modified:2020-01-01
Method:ELECTRON MICROSCOPY (7.8 Å)
Cite:Mediator structure and rearrangements required for holoenzyme formation.
Nature, 544, 2017
3QCY
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BU of 3qcy by Molmil
Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 4-[2-Amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-N-phenyl-2-morpholinecarboxamide
Descriptor: (2S)-4-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-N-phenylmorpholine-2-carboxamide, 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, ...
Authors:Medina, J.R, Becker, C.J, Blackledge, C.W, Duquenne, C, Feng, Y, Grant, S.W, Heerding, D, Li, W.H, Miller, W.H, Romeril, S.P, Scherzer, D, Shu, A, Bobko, M.A, Chadderton, A.R, Dumble, M, Gradiner, C.M, Gilbert, S, Liu, Q, Rabindran, S.K, Sudakin, V, Xiang, H, Brady, P.G, Campobasso, N, Ward, P, Axten, J.M.
Deposit date:2011-01-17
Release date:2011-03-09
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
J.Med.Chem., 54, 2011
3QCX
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BU of 3qcx by Molmil
Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 6-{2-Amino-6-[(3R)-3-methyl-4-morpholinyl]-4-pyrimidinyl}-1H-indazol-3-amine
Descriptor: 3-phosphoinositide-dependent protein kinase 1, 6-{2-amino-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl}-2H-indazol-3-amine, GLYCEROL, ...
Authors:Medina, J.R, Becker, C.J, Blackledge, C.W, Duquenne, C, Feng, Y, Grant, S.W, Heerding, D, Li, W.H, Miller, W.H, Romeril, S.P, Scherzer, D, Shu, A, Bobko, M.A, Chadderton, A.R, Dumble, M, Gradiner, C.M, Gilbert, S, Liu, Q, Rabindran, S.K, Sudakin, V, Xiang, H, Brady, P.G, Campobasso, N, Ward, P, Axten, J.M.
Deposit date:2011-01-17
Release date:2011-03-09
Last modified:2011-11-16
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
J.Med.Chem., 54, 2011
3QCS
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BU of 3qcs by Molmil
Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 6-[2-Amino-6-(4-morpholinyl)-4-pyrimidinyl]-1H-indazol-3-amine
Descriptor: 3-phosphoinositide-dependent protein kinase 1, 6-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-2H-indazol-3-amine, GLYCEROL, ...
Authors:Medina, J.R, Becker, C.J, Blackledge, C.W, Duquenne, C, Feng, Y, Grant, S.W, Heerding, D, Li, W.H, Miller, W.H, Romeril, S.P, Scherzer, D, Shu, A, Bobko, M.A, Chadderton, A.R, Dumble, M, Gradiner, C.M, Gilbert, S, Liu, Q, Rabindran, S.K, Sudakin, V, Xiang, H, Brady, P.G, Campobasso, N, Ward, P, Axten, J.M.
Deposit date:2011-01-17
Release date:2011-03-09
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.487 Å)
Cite:Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
J.Med.Chem., 54, 2011
3QD0
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BU of 3qd0 by Molmil
Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with (2R,5S)-1-[2-Amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-6-methyl-N-phenyl-3-piperidinecarboxamide
Descriptor: (3S,6R)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-6-methyl-N-phenylpiperidine-3-carboxamide, 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, ...
Authors:Medina, J.R, Becker, C.J, Blackledge, C.W, Duquenne, C, Feng, Y, Grant, S.W, Heerding, D, Li, W.H, Miller, W.H, Romeril, S.P, Scherzer, D, Shu, A, Bobko, M.A, Chadderton, A.R, Dumble, M, Gradiner, C.M, Gilbert, S, Liu, Q, Rabindran, S.K, Sudakin, V, Xiang, H, Brady, P.G, Campobasso, N, Ward, P, Axten, J.M.
Deposit date:2011-01-17
Release date:2011-03-09
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
J.Med.Chem., 54, 2011
3QCQ
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BU of 3qcq by Molmil
Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 6-(3-Amino-1H-indazol-6-yl)-N4-ethyl-2,4-pyrimidinediamine
Descriptor: 3-phosphoinositide-dependent protein kinase 1, 6-(3-amino-2H-indazol-6-yl)-N~4~-ethylpyrimidine-2,4-diamine, GLYCEROL, ...
Authors:Medina, J.R, Becker, C.J, Blackledge, C.W, Duquenne, C, Feng, Y, Grant, S.W, Heerding, D, Li, W.H, Miller, W.H, Romeril, S.P, Scherzer, D, Shu, A, Bobko, M.A, Chadderton, A.R, Dumble, M, Gradiner, C.M, Gilbert, S, Liu, Q, Rabindran, S.K, Sudakin, V, Xiang, H, Brady, P.G, Campobasso, N, Ward, P, Axten, J.M.
Deposit date:2011-01-17
Release date:2011-03-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.501 Å)
Cite:Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
J.Med.Chem., 54, 2011
3QD3
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BU of 3qd3 by Molmil
Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 1,1-Dimethylethyl {(3R,6S)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-6-methyl-3-piperidinyl}carbamate
Descriptor: 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, SULFATE ION, ...
Authors:Medina, J.R, Becker, C.J, Blackledge, C.W, Duquenne, C, Feng, Y, Grant, S.W, Heerding, D, Li, W.H, Miller, W.H, Romeril, S.P, Scherzer, D, Shu, A, Bobko, M.A, Chadderton, A.R, Dumble, M, Gradiner, C.M, Gilbert, S, Liu, Q, Rabindran, S.K, Sudakin, V, Xiang, H, Brady, P.G, Campobasso, N, Ward, P, Axten, J.M.
Deposit date:2011-01-17
Release date:2011-03-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
J.Med.Chem., 54, 2011
3QD4
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BU of 3qd4 by Molmil
Phosphoinositide-Dependent Kinase-1 (PDK1) kinase domain with 1,1-Dimethylethyl{(3R,5R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)-4-pyrimidinyl]-5-methyl-3-piperidinyl}carbamate
Descriptor: 3-phosphoinositide-dependent protein kinase 1, SULFATE ION, tert-butyl {(3R,5R)-1-[2-amino-6-(3-amino-2H-indazol-6-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl}carbamate
Authors:Medina, J.R, Becker, C.J, Blackledge, C.W, Duquenne, C, Feng, Y, Grant, S.W, Heerding, D, Li, W.H, Miller, W.H, Romeril, S.P, Scherzer, D, Shu, A, Bobko, M.A, Chadderton, A.R, Dumble, M, Gradiner, C.M, Gilbert, S, Liu, Q, Rabindran, S.K, Sudakin, V, Xiang, H, Brady, P.G, Campobasso, N, Ward, P, Axten, J.M.
Deposit date:2011-01-17
Release date:2011-03-09
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors.
J.Med.Chem., 54, 2011
8ROY
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BU of 8roy by Molmil
Structure of the human DDB1-DDA1-DCAF15 E3 ubiquitin ligase bound to compound furan 24
Descriptor: 1-[5-[[3,4-bis(chloranyl)-1~{H}-indol-7-yl]sulfamoyl]-3-methyl-furan-2-yl]carbonyl-~{N}-methyl-piperidine-4-carboxamide, DDB1- and CUL4-associated factor 15, DET1- and DDB1-associated protein 1, ...
Authors:Shilliday, F, Lucas, S.C.C, Richter, M, Michaelides, I.N, Fusani, L.
Deposit date:2024-01-12
Release date:2024-04-03
Last modified:2024-04-24
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Optimization of Potent Ligands for the E3 Ligase DCAF15 and Evaluation of Their Use in Heterobifunctional Degraders.
J.Med.Chem., 67, 2024
8ROX
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BU of 8rox by Molmil
Structure of the human DDB1-DDA1-DCAF15 E3 ubiquitin ligase bound to compound furan 12
Descriptor: 5-[[3,4-bis(chloranyl)-1~{H}-indol-7-yl]sulfamoyl]-~{N},~{N},3-trimethyl-furan-2-carboxamide;ethane, DDB1- and CUL4-associated factor 15, DET1- and DDB1-associated protein 1, ...
Authors:Shilliday, F, Lucas, S.C.C, Richter, M, Michaelides, I.N, Fusani, L.
Deposit date:2024-01-12
Release date:2024-04-03
Last modified:2024-05-22
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Optimization of Potent Ligands for the E3 Ligase DCAF15 and Evaluation of Their Use in Heterobifunctional Degraders.
J.Med.Chem., 67, 2024
2YKM
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BU of 2ykm by Molmil
Crystal structure of HIV-1 Reverse Transcriptase (RT) in complex with a Difluoromethylbenzoxazole (DFMB) Pyrimidine Thioether derivative, a non-nucleoside RT inhibitor (NNRTI)
Descriptor: 2-[DIFLUORO-[(4-METHYL-PYRIMIDINYL)-THIO]METHYL]-BENZOXAZOLE, CALCIUM ION, REVERSE TRANSCRIPTASE/RIBONUCLEASE H
Authors:Boyer, J, Arnoult, E, Medebielle, M, Guillemont, J, Unge, T, Unge, J, Jochmans, D.
Deposit date:2011-05-28
Release date:2011-08-17
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Difluoromethylbenzoxazole Pyrimidine Thioether Derivatives: A Novel Class of Potent Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitors.
J.Med.Chem., 54, 2011

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