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8P64
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BU of 8p64 by Molmil
Co-crystal structure of PD-L1 with low molecular weight inhibitor
Descriptor: Programmed cell death 1 ligand 1, ~{N}-[[1-[(~{E})-2-(2-methyl-3-phenyl-phenyl)ethenyl]-1,2,3,4-tetrazol-5-yl]methyl]ethanamine
Authors:Plewka, J, Magiera-Mularz, K, van der Straat, R, Draijer, R, Surmiak, E, Butera, R, Land, L, Musielak, B, Domling, A.
Deposit date:2023-05-25
Release date:2024-03-06
Method:X-RAY DIFFRACTION (3.312 Å)
Cite:1,5-disubstituted Tetrazoles as PD-1/PD-L1 Antagonist
Rsc Med Chem, 2024
6R8G
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BU of 6r8g by Molmil
Crystal structure of malate dehydrogenase from Plasmodium Falciparum in complex with 4-(3,4-difluorophenyl)thiazol-2-amine
Descriptor: 4-[3,4-bis(fluoranyl)phenyl]-1,3-thiazol-2-amine, Malate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ...
Authors:Romero, A.R, Calderone, V, Gentili, M, Lunev, S, Groves, M, Popowicz, G, Domling, A, Sattler, M.
Deposit date:2019-04-01
Release date:2020-04-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:A Fragment-Based Approach Identifies an Allosteric Pocket that Impacts Malate Dehydrogenase Activity
Commun Biol, 2021
6ZRT
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BU of 6zrt by Molmil
Crystal structure of SARS CoV2 main protease in complex with inhibitor Telaprevir
Descriptor: (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, DIMETHYL SULFOXIDE, Main Protease
Authors:Oerlemans, R, Wang, W, Lunev, S, Domling, A, Groves, M.R.
Deposit date:2020-07-14
Release date:2020-08-12
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Repurposing the HCV NS3-4A protease drug boceprevir as COVID-19 therapeutics.
Rsc Med Chem, 12, 2020
6ZRU
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BU of 6zru by Molmil
Crystal structure of SARS CoV2 main protease in complex with inhibitor Boceprevir
Descriptor: DIMETHYL SULFOXIDE, Main Protease, boceprevir (bound form)
Authors:Oerlemans, R, Wang, W, Lunev, S, Domling, A, Groves, M.R.
Deposit date:2020-07-14
Release date:2020-08-12
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Repurposing the HCV NS3-4A protease drug boceprevir as COVID-19 therapeutics.
Rsc Med Chem, 12, 2020
7BEA
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BU of 7bea by Molmil
Structure of human Programmed cell death 1 ligand 1 (PD-L1) with inhibitor
Descriptor: 2-(aminomethyl)-6-[(2-methyl-3-phenyl-phenyl)methoxy]-~{N}-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine, Programmed cell death 1 ligand 1
Authors:Magiera-Mularz, K, Butera, R, Wazynska, M, Holak, T, Domling, A.
Deposit date:2020-12-22
Release date:2021-06-09
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Design, Synthesis, and Biological Evaluation of Imidazopyridines as PD-1/PD-L1 Antagonists.
Acs Med.Chem.Lett., 12, 2021
5OAI
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BU of 5oai by Molmil
Structure of MDM2 with low molecular weight inhibitor
Descriptor: 3-[(1~{R})-2-(~{tert}-butylamino)-1-[methanoyl-[[3,4,5-tris(fluoranyl)phenyl]methyl]amino]-2-oxidanylidene-ethyl]-6-chloranyl-1~{H}-indole-2-carboxylic acid, E3 ubiquitin-protein ligase Mdm2
Authors:Twarda-Clapa, A, Neochoritis, C.G, Grudnik, P, Dubin, G, Domling, A, Holak, T.A.
Deposit date:2017-06-22
Release date:2019-02-13
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2 Å)
Cite:A fluorinated indole-based MDM2 antagonist selectively inhibits the growth of p53wtosteosarcoma cells.
Febs J., 286, 2019
6T2E
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BU of 6t2e by Molmil
Multicomponent Peptide Stapling as a Diversity-Driven Tool for the Development of Inhibitors of Protein-Protein Interactions
Descriptor: E3 ubiquitin-protein ligase Mdm2, Stapled peptide GAR300-Gm
Authors:Groves, R.M, Ali, M.A, Atmaj, J, van Oosterwijk, N, Domling, A, Rivera, G.D, Ricardo, G.M.
Deposit date:2019-10-08
Release date:2020-01-29
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Multicomponent Peptide Stapling as a Diversity-Driven Tool for the Development of Inhibitors of Protein-Protein Interactions.
Angew.Chem.Int.Ed.Engl., 59, 2020
6T2F
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BU of 6t2f by Molmil
Multicomponent Peptide Stapling as a Diversity-Driven Tool for the Development of Inhibitors of Protein-Protein Interactions
Descriptor: 2-(methylamino)-~{N}-[[3-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide, E3 ubiquitin-protein ligase Mdm2, MDM2 in complex with GAR300-Am
Authors:Groves, R.M, Ali, M.A, Atmaj, J, van Oosterwijk, N, Domling, A, Rivera, G.D, Ricardo, G.M.
Deposit date:2019-10-08
Release date:2020-01-29
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Multicomponent Peptide Stapling as a Diversity-Driven Tool for the Development of Inhibitors of Protein-Protein Interactions.
Angew.Chem.Int.Ed.Engl., 59, 2020
6T2D
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BU of 6t2d by Molmil
Multicomponent Peptide Stapling as a Diversity-Driven Tool for the Development of Inhibitors of Protein-Protein Interactions
Descriptor: 2-(methylamino)-~{N}-[[4-[[2-(methylamino)ethanoylamino]methyl]phenyl]methyl]ethanamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, ...
Authors:Groves, R.M, Ali, M.A, Atmaj, J, van Oosterwijk, N, Domling, A, Rivera, G.D, Ricardo, G.M.
Deposit date:2019-10-08
Release date:2020-01-29
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Multicomponent Peptide Stapling as a Diversity-Driven Tool for the Development of Inhibitors of Protein-Protein Interactions.
Angew.Chem.Int.Ed.Engl., 59, 2020
7NT1
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BU of 7nt1 by Molmil
Crystal structure of SARS CoV2 main protease in complex with FSP007
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, [(2R)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxidanylidene-butan-2-yl] prop-2-enoate
Authors:Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R.
Deposit date:2021-03-08
Release date:2021-06-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification.
Angew.Chem.Int.Ed.Engl., 60, 2021
7NT2
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BU of 7nt2 by Molmil
Crystal structure of SARS CoV2 main protease in complex with FSP006
Descriptor: 3C-like proteinase, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R.
Deposit date:2021-03-08
Release date:2021-06-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.145 Å)
Cite:Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification.
Angew.Chem.Int.Ed.Engl., 60, 2021
7NUK
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BU of 7nuk by Molmil
Crystal structure of SARS CoV2 main protease in complex with EG009 (modelled using PanDDA event map)
Descriptor: 2-[2-chloranylethanoyl(propyl)amino]-~{N}-(2-methoxyphenyl)ethanamide, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R.
Deposit date:2021-03-12
Release date:2021-06-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification.
Angew.Chem.Int.Ed.Engl., 60, 2021
7NT3
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BU of 7nt3 by Molmil
Crystal structure of SARS CoV2 main protease in complex with FSCU015
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[(1~{S})-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-hydroxyphenyl)-2-oxidanylidene-ethyl]-~{N}-propyl-prop-2-enamide
Authors:Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R.
Deposit date:2021-03-08
Release date:2021-06-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.325 Å)
Cite:Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification.
Angew.Chem.Int.Ed.Engl., 60, 2021
7NTV
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BU of 7ntv by Molmil
Crystal structure of SARS CoV2 main protease in complex with DN_EG_002 (modelled using PanDDA event map)
Descriptor: 2-acetamido-N-cyclopropyl-5-phenyl-thiophene-3-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R.
Deposit date:2021-03-10
Release date:2021-06-16
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.065 Å)
Cite:Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification.
Angew.Chem.Int.Ed.Engl., 60, 2021
6Y91
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BU of 6y91 by Molmil
Crystal structure of malate dehydrogenase from Plasmodium Falciparum in complex with NADH
Descriptor: Malate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Romero, A.R, Calderone, V, Gentili, M, Lunev, S, Groves, M, Popowicz, G, Domling, A, Sattler, M.
Deposit date:2020-03-06
Release date:2021-03-31
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A fragment-based approach identifies an allosteric pocket that impacts malate dehydrogenase activity.
Commun Biol, 4, 2021
3LBJ
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BU of 3lbj by Molmil
Structure of human MDMX protein in complex with a small molecule inhibitor
Descriptor: N-[(3S)-1-({6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-1H-indol-2-yl}carbonyl)pyrrolidin-3-yl]-N,N',N'-trimethylpropane-1,3-diamine, Protein Mdm4, SULFATE ION
Authors:Popowicz, G.M, Czarna, A, Wolf, S, Holak, T.A.
Deposit date:2010-01-08
Release date:2010-03-16
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structures of low molecular weight inhibitors bound to MDMX and MDM2 reveal new approaches for p53-MDMX/MDM2 antagonist drug discovery
Cell Cycle, 9, 2010
3TU1
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BU of 3tu1 by Molmil
Exhaustive Fluorine Scanning towards Potent p53-MDM2 Antagonist
Descriptor: 2-(tert-butylamino)-1-(2-carboxy-6-chloro-1H-indol-3-yl)-1-[(3,4-difluorobenzyl)(formyl)amino]-2-oxoethylium, E3 ubiquitin-protein ligase Mdm2
Authors:Wolf, S, Huang, Y, Koes, D, Popowicz, G.M, Camacho, C.J, Holak, T.A, Doemling, A.
Deposit date:2011-09-15
Release date:2011-11-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.603 Å)
Cite:Exhaustive Fluorine Scanning toward Potent p53-Mdm2 Antagonists.
Chemmedchem, 7, 2012
3LBL
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BU of 3lbl by Molmil
Structure of human MDM2 protein in complex with Mi-63-analog
Descriptor: (2'R,3R,4'R,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide, E3 ubiquitin-protein ligase Mdm2
Authors:Popowicz, G.M, Czarna, A, Wolf, S, Holak, T.A.
Deposit date:2010-01-08
Release date:2010-03-16
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structures of low molecular weight inhibitors bound to MDMX and MDM2 reveal new approaches for p53-MDMX/MDM2 antagonist drug discovery
Cell Cycle, 9, 2010
3LBK
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BU of 3lbk by Molmil
Structure of human MDM2 protein in complex with a small molecule inhibitor
Descriptor: 6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION
Authors:Popowicz, G.M, Czarna, A, Wolf, S, Holak, T.A.
Deposit date:2010-01-08
Release date:2010-03-16
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structures of low molecular weight inhibitors bound to MDMX and MDM2 reveal new approaches for p53-MDMX/MDM2 antagonist drug discovery
Cell Cycle, 9, 2010
5C3T
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BU of 5c3t by Molmil
PD-1 binding domain from human PD-L1
Descriptor: Programmed cell death 1 ligand 1
Authors:Zak, K.M, Dubin, G, Holak, T.A.
Deposit date:2015-06-17
Release date:2015-11-04
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure of the Complex of Human Programmed Death 1, PD-1, and Its Ligand PD-L1.
Structure, 23, 2015
5J7F
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BU of 5j7f by Molmil
Structure of MDM2 with low molecular weight inhibitor with aliphatic linker.
Descriptor: 4-({6-[(6-chloro-3-{1-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1H-imidazol-5-yl}-1H-indole-2-carbonyl)oxy]hexyl}amino)-4-oxobutanoic acid, E3 ubiquitin-protein ligase Mdm2
Authors:Twarda-Clapa, A, Kubica, K, Guzik, K, Dubin, G, Holak, T.A.
Deposit date:2016-04-06
Release date:2017-05-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:1,4,5-Trisubstituted Imidazole-Based p53-MDM2/MDMX Antagonists with Aliphatic Linkers for Conjugation with Biological Carriers.
J. Med. Chem., 60, 2017
5J7G
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BU of 5j7g by Molmil
Structure of MDM2 with low molecular weight inhibitor with aliphatic linker.
Descriptor: 4-({6-[(6-chloro-3-{1-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1H-imidazol-5-yl}-1H-indole-2-carbonyl)oxy]hexyl}amino)-4-oxobutanoic acid, E3 ubiquitin-protein ligase Mdm2
Authors:Twarda-Clapa, A, Kubica, K, Guzik, K, Dubin, G, Holak, T.A.
Deposit date:2016-04-06
Release date:2017-05-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:1,4,5-Trisubstituted Imidazole-Based p53-MDM2/MDMX Antagonists with Aliphatic Linkers for Conjugation with Biological Carriers.
J. Med. Chem., 60, 2017
4ZFI
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BU of 4zfi by Molmil
Structure of Mdm2 with low molecular weight inhibitor
Descriptor: (5S)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxy-1-methyl-1,5-dihydro-2H-pyrrol-2-one, E3 ubiquitin-protein ligase Mdm2
Authors:Zak, K.M, Twarda-Clapa, A, Wrona, E.M, Grudnik, P, Dubin, G, Holak, T.A.
Deposit date:2015-04-21
Release date:2016-10-19
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:A Unique Mdm2-Binding Mode of the 3-Pyrrolin-2-one- and 2-Furanone-Based Antagonists of the p53-Mdm2 Interaction.
ACS Chem. Biol., 11, 2016
4ZGK
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BU of 4zgk by Molmil
Structure of Mdm2 with low molecular weight inhibitor.
Descriptor: (5R)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxyfuran-2(5H)-one, E3 ubiquitin-protein ligase Mdm2
Authors:Twarda-Clapa, A, Zak, K.M, Wrona, E.M, Grudnik, P, Dubin, G, Holak, T.A.
Deposit date:2015-04-23
Release date:2016-10-19
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:A Unique Mdm2-Binding Mode of the 3-Pyrrolin-2-one- and 2-Furanone-Based Antagonists of the p53-Mdm2 Interaction.
ACS Chem. Biol., 11, 2016
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

 

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