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3BMP
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BU of 3bmp by Molmil
HUMAN BONE MORPHOGENETIC PROTEIN-2 (BMP-2)
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, PROTEIN (BONE MORPHOGENETIC PROTEIN 2 (BMP-2))
Authors:Scheufler, C, Sebald, W, Huelsmeyer, M.
Deposit date:1999-03-12
Release date:2000-03-12
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal structure of human bone morphogenetic protein-2 at 2.7 A resolution.
J.Mol.Biol., 287, 1999
5DTR
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BU of 5dtr by Molmil
Crystal structure of Dot1L in complex with inhibitor CPD5 [N-(2,6-dichlorophenyl)-4-methoxy-N-methylquinolin-6-amine]
Descriptor: Histone-lysine N-methyltransferase, H3 lysine-79 specific, N-(2,6-dichlorophenyl)-4-methoxy-N-methylquinolin-6-amine
Authors:Scheufler, C, Be, C, Moebitz, H, Stauffer, F.
Deposit date:2015-09-18
Release date:2016-06-15
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Optimization of a Fragment-Based Screening Hit toward Potent DOT1L Inhibitors Interacting in an Induced Binding Pocket.
Acs Med.Chem.Lett., 7, 2016
5DTQ
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BU of 5dtq by Molmil
Crystal structure of Dot1L in complex with inhibitor CPD3 [(2,6-dichlorophenyl)(quinolin-6-yl)methanone]
Descriptor: (2,6-dichlorophenyl)(quinolin-6-yl)methanone, Histone-lysine N-methyltransferase, H3 lysine-79 specific
Authors:Scheufler, C, Be, C, Moebitz, H, Stauffer, F.
Deposit date:2015-09-18
Release date:2016-06-15
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:Optimization of a Fragment-Based Screening Hit toward Potent DOT1L Inhibitors Interacting in an Induced Binding Pocket.
Acs Med.Chem.Lett., 7, 2016
5DTM
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BU of 5dtm by Molmil
Crystal structure of Dot1L in complex with inhibitor CPD1 [4-(2,6-dichlorobenzoyl)-N-methyl-1H-pyrrole-2-carboxamide]
Descriptor: 4-(2,6-dichlorobenzoyl)-N-methyl-1H-pyrrole-2-carboxamide, Histone-lysine N-methyltransferase, H3 lysine-79 specific
Authors:Scheufler, C, Be, C, Moebitz, H, Stauffer, F.
Deposit date:2015-09-18
Release date:2016-06-15
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Optimization of a Fragment-Based Screening Hit toward Potent DOT1L Inhibitors Interacting in an Induced Binding Pocket.
Acs Med.Chem.Lett., 7, 2016
1ELR
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BU of 1elr by Molmil
Crystal structure of the TPR2A domain of HOP in complex with the HSP90 peptide MEEVD
Descriptor: HSP90-PEPTIDE MEEVD, NICKEL (II) ION, TPR2A-DOMAIN OF HOP
Authors:Scheufler, C, Brinker, A, Hartl, F.U, Moarefi, I.
Deposit date:2000-03-14
Release date:2000-04-26
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure of TPR domain-peptide complexes: critical elements in the assembly of the Hsp70-Hsp90 multichaperone machine.
Cell(Cambridge,Mass.), 101, 2000
1ELW
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BU of 1elw by Molmil
Crystal structure of the TPR1 domain of HOP in complex with a HSC70 peptide
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, HSC70-PEPTIDE, NICKEL (II) ION, ...
Authors:Scheufler, C, Brinker, A, Hartl, F.U, Moarefi, I.
Deposit date:2000-03-14
Release date:2000-04-26
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure of TPR domain-peptide complexes: critical elements in the assembly of the Hsp70-Hsp90 multichaperone machine
Cell(Cambridge,Mass.), 101, 2000
8A0V
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BU of 8a0v by Molmil
Crystal structure of TEAD3 in complex with CPD2
Descriptor: DIMETHYL SULFOXIDE, MYRISTIC ACID, PHOSPHATE ION, ...
Authors:Scheufler, C, Kallen, J.
Deposit date:2022-05-30
Release date:2022-08-17
Last modified:2022-10-19
Method:X-RAY DIFFRACTION (2.699 Å)
Cite:The First Class of Small Molecules Potently Disrupting the YAP-TEAD Interaction by Direct Competition.
Chemmedchem, 17, 2022
8A0U
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BU of 8a0u by Molmil
Crystal structure of TEAD3 in complex with CPD4
Descriptor: 2-[(2~{S})-2-(aminomethyl)-5-chloranyl-2-phenyl-3~{H}-1-benzofuran-4-yl]benzamide, MYRISTIC ACID, PHOSPHATE ION, ...
Authors:Scheufler, C, Kallen, J.
Deposit date:2022-05-30
Release date:2022-08-17
Last modified:2022-10-19
Method:X-RAY DIFFRACTION (2.895 Å)
Cite:The First Class of Small Molecules Potently Disrupting the YAP-TEAD Interaction by Direct Competition.
Chemmedchem, 17, 2022
6Y20
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BU of 6y20 by Molmil
Crystal structure of Protein Scalloped (222-440) bound to Protein Vestigial (298-337)
Descriptor: AMINO GROUP, MYRISTIC ACID, Protein scalloped, ...
Authors:Scheufler, C, Villard, F, Bokhovchuk, F.
Deposit date:2020-02-14
Release date:2020-10-21
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.849 Å)
Cite:A new perspective on the interaction between the Vg/VGLL1-3 proteins and the TEAD transcription factors.
Sci Rep, 10, 2020
8CAA
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BU of 8caa by Molmil
Crystal structure of TEAD4 in complex with YTP-13
Descriptor: (2~{R})-2-[2-chloranyl-5-[2-chloranyl-4-(trifluoromethyl)phenoxy]phenyl]sulfanylpropanoic acid, 4-[bis(fluoranyl)methoxy]-2-[(2~{S})-5-chloranyl-6-fluoranyl-2-[[(4-oxidanylcyclohexyl)amino]methyl]-2-phenyl-3~{H}-1-benzofuran-4-yl]-3-fluoranyl-benzamide, PHOSPHATE ION, ...
Authors:Scheufler, C, Kallen, J.
Deposit date:2023-01-24
Release date:2023-04-12
Last modified:2023-06-14
Method:X-RAY DIFFRACTION (1.999 Å)
Cite:Optimization of a Class of Dihydrobenzofurane Analogs toward Orally Efficacious YAP-TEAD Protein-Protein Interaction Inhibitors.
Chemmedchem, 18, 2023
3UGC
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BU of 3ugc by Molmil
Structural basis of Jak2 inhibition by the type II inhibtor NVP-BBT594
Descriptor: 5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1H-indole-1-carboxamide, MALONATE ION, Tyrosine-protein kinase JAK2
Authors:Scheufler, C, Tavares, G.A, Manley, P.W, Pissot-Soldermann, C, Kroemer, M.
Deposit date:2011-11-02
Release date:2012-05-16
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (1.34 Å)
Cite:Modulation of activation-loop phosphorylation by JAK inhibitors is binding mode dependent.
Cancer Discov, 2, 2012
4MTA
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BU of 4mta by Molmil
Crystal structure of Pim-1 kinase domain in complex with 2-methyl-5-phenylfuran-3-carboxylic acid
Descriptor: 2-methyl-5-phenylfuran-3-carboxylic acid, GLYCEROL, Serine/threonine-protein kinase pim-1
Authors:Scheufler, C, Be, C.
Deposit date:2013-09-19
Release date:2015-01-14
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Large scale meta-analysis of fragment-based screening campaigns: privileged fragments and complementary technologies.
J Biomol Screen, 20, 2015
8C17
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BU of 8c17 by Molmil
Crystal structure of TEAD4 in complex with peptide 1
Descriptor: GLYCEROL, MYRISTIC ACID, Stapled peptide, ...
Authors:Scheufler, C, Kallen, J.
Deposit date:2022-12-20
Release date:2023-03-15
Last modified:2023-03-29
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Biochemical and Structural Characterization of a Peptidic Inhibitor of the YAP:TEAD Interaction That Binds to the alpha-Helix Pocket on TEAD.
Acs Chem.Biol., 18, 2023
3M42
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BU of 3m42 by Molmil
Crystal structure of MAPKAP kinase 2 (MK2) complexed with a tetracyclic ATP site inhibitor
Descriptor: 2-[5-(2-methoxyethoxy)pyridin-3-yl]-8,9,10,11-tetrahydro-7H-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin-7-one, MAGNESIUM ION, MAP kinase-activated protein kinase 2
Authors:Scheufler, C, Revesz, L, Be, C, Izaac, A, Huppertz, C, Schlapbach, A, Kroemer, M.
Deposit date:2010-03-10
Release date:2011-03-23
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.68 Å)
Cite:Novel pyrrolo[2,3-f]isoquinoline based MAPKAP-K2 (MK2) inhibitors with potent in vitro and in vivo activity
To be Published
5HHW
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BU of 5hhw by Molmil
Crystal structure of insulin receptor kinase domain in complex with cis-(R)-7-(3-(azetidin-1-ylmethyl)cyclobutyl)-5-(3-((tetrahydro-2H-pyran-2-yl)methoxy)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
Descriptor: 1,2-ETHANEDIOL, 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2~{R})-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine, Insulin receptor
Authors:Scheufler, C, Izaac, A, Stauffer, F.
Deposit date:2016-01-11
Release date:2016-04-13
Last modified:2018-01-24
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Identification of a 5-[3-phenyl-(2-cyclic-ether)-methylether]-4-aminopyrrolo[2,3-d]pyrimidine series of IGF-1R inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
6TE6
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BU of 6te6 by Molmil
Crystal structure of Dot1L in complex with an inhibitor (compound 3).
Descriptor: Histone-lysine N-methyltransferase, H3 lysine-79 specific, ~{N}1-[(~{S})-(3-chlorophenyl)-pyridin-2-yl-methyl]-4-methylsulfonyl-~{N}2-pyrimidin-2-yl-benzene-1,2-diamine
Authors:Scheufler, C, Stauffer, F, Be, C, Moebitz, H.
Deposit date:2019-11-11
Release date:2019-12-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:New Potent DOT1L Inhibitors forin VivoEvaluation in Mouse.
Acs Med.Chem.Lett., 10, 2019
6TEL
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BU of 6tel by Molmil
Crystal structure of Dot1L in complex with an inhibitor (compound 10).
Descriptor: Histone-lysine N-methyltransferase, H3 lysine-79 specific, POTASSIUM ION, ...
Authors:Scheufler, C, Stauffer, F, Be, C, Moebitz, H.
Deposit date:2019-11-12
Release date:2019-12-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:New Potent DOT1L Inhibitors forin VivoEvaluation in Mouse.
Acs Med.Chem.Lett., 10, 2019
6TEN
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BU of 6ten by Molmil
Crystal structure of Dot1L in complex with an inhibitor (compound 11).
Descriptor: 3-[(4-azanyl-6-methoxy-1,3,5-triazin-2-yl)amino]-4-[[(~{S})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chloranylpyridin-2-yl)methyl]amino]benzenesulfonamide, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ...
Authors:Scheufler, C, Stauffer, F, Be, C, Moebitz, H.
Deposit date:2019-11-12
Release date:2019-12-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:New Potent DOT1L Inhibitors forin VivoEvaluation in Mouse.
Acs Med.Chem.Lett., 10, 2019
6SEN
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BU of 6sen by Molmil
TEAD4 bound to a FAM181A peptide
Descriptor: Protein FAM181A, SULFATE ION, Transcriptional enhancer factor TEF-3
Authors:Scheufler, C, Villard, F.
Deposit date:2019-07-30
Release date:2019-11-20
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Identification of FAM181A and FAM181B as new interactors with the TEAD transcription factors.
Protein Sci., 29, 2020
6SEO
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BU of 6seo by Molmil
TEAD4 bound to a FAM181B peptide
Descriptor: Protein FAM181B, Transcriptional enhancer factor TEF-3
Authors:Scheufler, C, Villard, F.
Deposit date:2019-07-30
Release date:2019-11-20
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Identification of FAM181A and FAM181B as new interactors with the TEAD transcription factors.
Protein Sci., 29, 2020
6TFP
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BU of 6tfp by Molmil
BTK in complex with LOU064, a potent and highly selective covalent inhibitor
Descriptor: SODIUM ION, Tyrosine-protein kinase BTK, ~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide
Authors:Scheufler, C, Hinniger, A, Gutmann, S.
Deposit date:2019-11-14
Release date:2020-03-04
Last modified:2020-06-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of LOU064 (Remibrutinib), a Potent and Highly Selective Covalent Inhibitor of Bruton's Tyrosine Kinase.
J.Med.Chem., 63, 2020
5NH3
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BU of 5nh3 by Molmil
CRYSTAL STRUCTURE OF THE Activin receptor type-2A LIGAND BINDING DOMAIN IN COMPLEX WITH BIMAGRUMAB FV
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Activin receptor type-2A, ...
Authors:Scheufler, C.
Deposit date:2017-03-21
Release date:2017-11-15
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Blockade of activin type II receptors with a dual anti-ActRIIA/IIB antibody is critical to promote maximal skeletal muscle hypertrophy.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
5DRT
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BU of 5drt by Molmil
Crystal structure of Dot1L in complex with inhibitor CPD2 [2-(2-(5-((2-chlorophenoxy)methyl)-1H-tetrazol-1-yl)acetyl)-N-(4-chlorophenyl)hydrazinecarboxamide]
Descriptor: 2-({5-[(2-chlorophenoxy)methyl]-1H-tetrazol-1-yl}acetyl)-N-(4-chlorophenyl)hydrazinecarboxamide, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ...
Authors:Scheufler, C, Gaul, C, Be, C, Moebitz, H.
Deposit date:2015-09-16
Release date:2016-06-15
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach.
Acs Med.Chem.Lett., 7, 2016
5DSX
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BU of 5dsx by Molmil
Crystal structure of Dot1L in complex with inhibitor CPD10 [6'-chloro-1,4-dimethyl-5'-(2-methyl-6-((4-(methylamino)pyrimidin-2-yl)amino)-1H-indol-1-yl)-[3,3'-bipyridin]-2(1H)-one]
Descriptor: 6'-chloro-1,4-dimethyl-5'-(2-methyl-6-{[4-(methylamino)pyrimidin-2-yl]amino}-1H-indol-1-yl)-3,3'-bipyridin-2(1H)-one, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ...
Authors:Scheufler, C, Gaul, C, Be, C, Moebitz, H.
Deposit date:2015-09-17
Release date:2016-06-15
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.41 Å)
Cite:Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach.
Acs Med.Chem.Lett., 7, 2016
5DT2
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BU of 5dt2 by Molmil
Crystal structure of Dot1L in complex with inhibitor CPD11 [N4-methyl-N2-(2-methyl-1-(2-phenoxyphenyl)-1H-indol-6-yl)pyrimidine-2,4-diamine]
Descriptor: Histone-lysine N-methyltransferase, H3 lysine-79 specific, N~4~-methyl-N~2~-[2-methyl-1-(2-phenoxyphenyl)-1H-indol-6-yl]pyrimidine-2,4-diamine, ...
Authors:Scheufler, C, Gaul, C, Be, C, Moebitz, H.
Deposit date:2015-09-17
Release date:2016-06-15
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of Novel Dot1L Inhibitors through a Structure-Based Fragmentation Approach.
Acs Med.Chem.Lett., 7, 2016

 

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