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PDB: 97 件
6FYP
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X-RAY STRUCTURE OF CLK3-KD(GP-[275-632], NON-PHOS.)/CX-4945 AT 2.29A
分子名称: 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, Dual specificity protein kinase CLK3
著者Kallen, J.
登録日2018-03-12
公開日2018-07-18
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.29 Å)
主引用文献X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome.
ChemMedChem, 13, 2018
6FYL
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X-ray structure of CLK2-KD(136-496)/CX-4945 at 1.95A
分子名称: 5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid, Dual specificity protein kinase CLK2
著者Kallen, J.
登録日2018-03-12
公開日2018-07-18
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome.
ChemMedChem, 13, 2018
6FYO
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BU of 6fyo by Molmil
X-RAY STRUCTURE OF CLK1-KD(148-484)/Cpd-2 AT 2.32A
分子名称: 6-~{tert}-butyl-~{N}-[6-(1~{H}-pyrazol-4-yl)-1~{H}-imidazo[1,2-a]pyridin-2-yl]pyridine-3-carboxamide, Dual specificity protein kinase CLK1, SULFATE ION
著者Kallen, J.
登録日2018-03-12
公開日2018-07-18
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.32 Å)
主引用文献X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome.
ChemMedChem, 13, 2018
6FYI
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X-ray Structure of CLK2-KD(130-496)/TG003 at 2.6A
分子名称: (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one, Dual specificity protein kinase CLK2
著者Kallen, J.
登録日2018-03-12
公開日2018-07-18
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome.
ChemMedChem, 13, 2018
5NTP
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BU of 5ntp by Molmil
Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds
分子名称: (S)-N-(5-chloro-3-((4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl)methyl)-2-methylphenyl)-2-methylpyrimidine-5-carboxamide, Nuclear receptor ROR-gamma
著者Kallen, J.
登録日2017-04-28
公開日2017-06-21
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structural States of ROR gamma t: X-ray Elucidation of Molecular Mechanisms and Binding Interactions for Natural and Synthetic Compounds.
ChemMedChem, 12, 2017
5NTQ
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Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds
分子名称: N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE, Nuclear receptor ROR-gamma
著者Kallen, J.
登録日2017-04-28
公開日2017-06-21
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.26 Å)
主引用文献Structural States of ROR gamma t: X-ray Elucidation of Molecular Mechanisms and Binding Interactions for Natural and Synthetic Compounds.
ChemMedChem, 12, 2017
5OAQ
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TEAD4 COMPLEXED WITH YAP PEPTIDE AND MYRISTATE (COVALENTLY BOUND)
分子名称: GLYCEROL, MYRISTIC ACID, Transcriptional coactivator YAP1, ...
著者Kallen, J.
登録日2017-06-23
公開日2017-10-11
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Effect of the acylation of TEAD4 on its interaction with co-activators YAP and TAZ.
Protein Sci., 26, 2017
5NTK
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Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds
分子名称: Nuclear receptor ROR-gamma, [(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R})-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxidanylidene-pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
著者Kallen, J.
登録日2017-04-28
公開日2017-06-21
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural States of ROR gamma t: X-ray Elucidation of Molecular Mechanisms and Binding Interactions for Natural and Synthetic Compounds.
ChemMedChem, 12, 2017
6Q2X
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TEAD4 (216-434) COMPLEXED WITH YAP PEPTIDE (60-100) AND MYRISTOATE (COVALENTLY BOUND) AT 2.1A (P41212 CRYSTAL FORM)
分子名称: GLYCEROL, MYRISTIC ACID, Transcriptional coactivator YAP1, ...
著者Kallen, J.
登録日2018-12-03
公開日2019-07-03
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure-based design of potent linear peptide inhibitors of the YAP-TEAD protein-protein interaction derived from the YAP omega-loop sequence.
Bioorg.Med.Chem.Lett., 29, 2019
6FYK
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BU of 6fyk by Molmil
X-Ray structure of CLK2-KD(136-496)/Indazole1 at 2.39A
分子名称: (2~{S})-4-methyl-1-[5-(3-methyl-2~{H}-indazol-5-yl)pyridin-3-yl]oxy-pentan-2-amine, Dual specificity protein kinase CLK2
著者Kallen, J.
登録日2018-03-12
公開日2018-07-18
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.39 Å)
主引用文献X-ray Structures and Feasibility Assessment of CLK2 Inhibitors for Phelan-McDermid Syndrome.
ChemMedChem, 13, 2018
5NU1
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BU of 5nu1 by Molmil
Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds
分子名称: Nuclear receptor ROR-gamma, Nuclear receptor-interacting protein 1, ~{N}-[4-(3-chlorophenyl)-5-(2-chlorophenyl)carbonyl-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide
著者Kallen, J.
登録日2017-04-28
公開日2017-06-21
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Structural States of ROR gamma t: X-ray Elucidation of Molecular Mechanisms and Binding Interactions for Natural and Synthetic Compounds.
ChemMedChem, 12, 2017
6GEK
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BU of 6gek by Molmil
TEAD4 (216-434);Y429F COMPLEXED WITH YAP PEPTIDE (60-100) AND MYRISTOATE (COVALENTLY BOUND) AT 2.28A (P212121 CRYSTAL FORM); MYRISTOYLATION WAS DONE BY ADDING MYR-COA
分子名称: MYRISTIC ACID, Transcriptional coactivator YAP1, Transcriptional enhancer factor TEF-3
著者Kallen, J.
登録日2018-04-26
公開日2018-09-19
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Adaptation of the bound intrinsically disordered protein YAP to mutations at the YAP:TEAD interface.
Protein Sci., 27, 2018
6GGN
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BU of 6ggn by Molmil
In vitro and in vivo characterization of a novel, highly potent p53-MDM2 inhibitor
分子名称: (4~{S})-4-(4-chloranyl-2-methyl-phenyl)-5-(5-chloranyl-2-methyl-phenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one, CHLORIDE ION, E3 ubiquitin-protein ligase Mdm2
著者Kallen, J.
登録日2018-05-03
公開日2018-09-26
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献In vitro and in vivo characterization of a novel, highly potent p53-MDM2 inhibitor.
Bioorg. Med. Chem. Lett., 28, 2018
6GE6
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BU of 6ge6 by Molmil
X-ray structure of TEAD4(E263A+Y429F mutant) complexed with YAP(wildtype): The role of residual flexibility and water molecules in the adaptation of a bound intrinsically disordered protein to mutations at a binding interface
分子名称: MYRISTIC ACID, PHOSPHATE ION, Transcriptional coactivator YAP1, ...
著者Kallen, J.
登録日2018-04-25
公開日2018-09-19
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Adaptation of the bound intrinsically disordered protein YAP to mutations at the YAP:TEAD interface.
Protein Sci., 27, 2018
6GE4
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BU of 6ge4 by Molmil
TEAD4 (216-434);E263A COMPLEXED WITH YAP PEPTIDE (60-100) AND MYRISTOATE (COVALENTLY BOUND) AT 1.97A (P41212 CRYSTAL FORM); MYRISTOYLATION WAS DONE BY ADDING MYR-COA
分子名称: MYRISTIC ACID, Transcriptional coactivator YAP1, Transcriptional enhancer factor TEF-3
著者Kallen, J.
登録日2018-04-25
公開日2018-09-19
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.97 Å)
主引用文献Adaptation of the bound intrinsically disordered protein YAP to mutations at the YAP:TEAD interface.
Protein Sci., 27, 2018
6GE5
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BU of 6ge5 by Molmil
TEAD4 (216-434);Y429F COMPLEXED WITH YAP PEPTIDE (60-100) AND MYRISTOATE (COVALENTLY BOUND) AT 2.05A (P41212 CRYSTAL FORM); MYRISTOYLATION WAS DONE BY ADDING MYR-COA
分子名称: MYRISTIC ACID, Transcriptional coactivator YAP1, Transcriptional enhancer factor TEF-3
著者Kallen, J.
登録日2018-04-25
公開日2018-09-19
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Adaptation of the bound intrinsically disordered protein YAP to mutations at the YAP:TEAD interface.
Protein Sci., 27, 2018
6GEC
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TEAD4 (216-434) COMPLEXED WITH YAP PEPTIDE (60-100);S94A AND MYRISTOATE (COVALENTLY BOUND) AT 1.70A (P41212 CRYSTAL FORM); MYRISTOYLATION WAS DONE BY ADDING MYR-COA
分子名称: MYRISTIC ACID, Transcriptional coactivator YAP1, Transcriptional enhancer factor TEF-3
著者Kallen, J.
登録日2018-04-26
公開日2018-09-19
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Adaptation of the bound intrinsically disordered protein YAP to mutations at the YAP:TEAD interface.
Protein Sci., 27, 2018
6GEI
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BU of 6gei by Molmil
TEAD4 (216-434);E263A+Y429F COMPLEXED WITH YAP PEPTIDE (60- 100);S94A AND MYRISTOATE (COVALENTLY BOUND TO LYS344, NOT CYS367!) AT 1.65A (P41212 CRYSTAL FORM); MYRISTOYLATION WAS DONE BY ADDING MYR-COA
分子名称: MYRISTIC ACID, PHOSPHATE ION, Transcriptional coactivator YAP1, ...
著者Kallen, J.
登録日2018-04-26
公開日2018-09-19
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Adaptation of the bound intrinsically disordered protein YAP to mutations at the YAP:TEAD interface.
Protein Sci., 27, 2018
6GE3
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BU of 6ge3 by Molmil
X-ray structure of TEAD4 (wildtype) complexed with YAP (wildtype): The role of residual flexibility and water molecules in the adaptation of a bound intrinsically disordered protein to mutations at a binding interface
分子名称: GLYCEROL, MYRISTIC ACID, Transcriptional coactivator YAP1, ...
著者Kallen, J.
登録日2018-04-25
公開日2018-09-19
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Adaptation of the bound intrinsically disordered protein YAP to mutations at the YAP:TEAD interface.
Protein Sci., 27, 2018
1A8G
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BU of 1a8g by Molmil
HIV-1 PROTEASE IN COMPLEX WITH SDZ283-910
分子名称: HIV-1 PROTEASE, benzyl [(1R)-1-({(1S,2S,3S)-1-benzyl-2-hydroxy-4-({(1S)-1-[(2-hydroxy-4-methoxybenzyl)carbamoyl]-2-methylpropyl}amino)-3-[(4-methoxybenzyl)amino]-4-oxobutyl}carbamoyl)-2,2-dimethylpropyl]carbamate
著者Kallen, J, Billich, A, Scholz, D, Auer, M, Kungl, A.
登録日1998-03-24
公開日1998-07-15
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献X-ray structure and conformational dynamics of the HIV-1 protease in complex with the inhibitor SDZ283-910: agreement of time-resolved spectroscopy and molecular dynamics simulations.
J.Mol.Biol., 286, 1999
1BHX
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BU of 1bhx by Molmil
X-RAY STRUCTURE OF THE COMPLEX OF HUMAN ALPHA THROMBIN WITH THE INHIBITOR SDZ 229-357
分子名称: 5-OXO-6-PHENYLMETHANESULFONYLAMINO-HEXAHYDRO-THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID (3-GUANIDINO-PROPYL)-AMIDE, ALPHA THROMBIN
著者Kallen, J.
登録日1998-06-10
公開日1998-11-04
最終更新日2023-08-02
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Rational design, synthesis, and X-ray structure of selective noncovalent thrombin inhibitors.
J.Med.Chem., 41, 1998
6GEE
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BU of 6gee by Molmil
TEAD4 (216-434);E263A COMPLEXED WITH YAP PEPTIDE (60-100); S94A AND MYRISTOATE (COVALENTLY BOUND) AT 1.96A (P41212 CRYSTAL FORM); MYRISTOYLATION WAS DONE BY ADDING MYR-COA
分子名称: MYRISTIC ACID, Transcriptional coactivator YAP1, Transcriptional enhancer factor TEF-3
著者Kallen, J.
登録日2018-04-26
公開日2018-09-19
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Adaptation of the bound intrinsically disordered protein YAP to mutations at the YAP:TEAD interface.
Protein Sci., 27, 2018
6GEG
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TEAD4 (216-434);Y429F COMPLEXED WITH YAP PEPTIDE (60-100); S94A AND MYRISTOATE (COVALENTLY BOUND) AT 2.23A (P41212 CRYSTAL FORM); MYRISTOYLATION WAS DONE BY ADDING MYR-COA
分子名称: MYRISTIC ACID, Transcriptional coactivator YAP1, Transcriptional enhancer factor TEF-3
著者Kallen, J.
登録日2018-04-26
公開日2018-09-19
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献Adaptation of the bound intrinsically disordered protein YAP to mutations at the YAP:TEAD interface.
Protein Sci., 27, 2018
1CQP
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BU of 1cqp by Molmil
CRYSTAL STRUCTURE ANALYSIS OF THE COMPLEX LFA-1 (CD11A) I-DOMAIN / LOVASTATIN AT 2.6 A RESOLUTION
分子名称: ANTIGEN CD11A (P180), LOVASTATIN, MAGNESIUM ION
著者Kallen, J, Welzenbach, K, Ramage, P, Geyl, D, Kriwacki, R, Legge, G, Cottens, S, Weitz-Schmidt, G, Hommel, U.
登録日1999-08-10
公開日2000-08-07
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structural basis for LFA-1 inhibition upon lovastatin binding to the CD11a I-domain.
J.Mol.Biol., 292, 1999
8CAA
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BU of 8caa by Molmil
Crystal structure of TEAD4 in complex with YTP-13
分子名称: (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, ...
著者Scheufler, C, Kallen, J.
登録日2023-01-24
公開日2023-04-12
最終更新日2023-06-14
実験手法X-RAY DIFFRACTION (1.999 Å)
主引用文献Optimization of a Class of Dihydrobenzofurane Analogs toward Orally Efficacious YAP-TEAD Protein-Protein Interaction Inhibitors.
Chemmedchem, 18, 2023

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