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6Q9H
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BU of 6q9h by Molmil
HDM2 (17-111, WILD TYPE) COMPLEXED WITH COMPOUND 11 AT 2.0A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes
分子名称: (4~{S})-5-(3-chloranyl-2-fluoranyl-phenyl)-4-(4-chloranyl-2-methyl-phenyl)-3-propan-2-yl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one, E3 ubiquitin-protein ligase Mdm2
著者Kallen, J.
登録日2018-12-18
公開日2019-05-15
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
6Q9Y
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BU of 6q9y by Molmil
HDMX (14-111; C17S) COMPLEXED WITH COMPOUND 16 AT 1.20A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes
分子名称: 7-methoxy-~{N}-[(3~{S})-1-(4-methylphenyl)pyrrolidin-3-yl]-1~{H}-indole-3-carboxamide, Protein Mdm4
著者Kallen, J.
登録日2018-12-18
公開日2019-05-15
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
6Q96
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BU of 6q96 by Molmil
HDM2 (17-111, WILD TYPE) COMPLEXED WITH COMPOUND 12 AT 1.8A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes
分子名称: 4-[(4~{S})-5-(5-chloranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxy-pyrimidin-5-yl]-6-oxidanylidene-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-4-yl]benzenecarbonitrile, E3 ubiquitin-protein ligase Mdm2, SULFATE ION
著者Kallen, J.
登録日2018-12-17
公開日2019-05-15
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
6HIL
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BU of 6hil by Molmil
X-ray structure of TEAD1(Y421H mutant) complexed with YAP(wildtype): Molecular and structural characterization of a TEAD mutation at the origin of Sveinsson's chorioretinal atrophy
分子名称: MYRISTIC ACID, Transcriptional coactivator YAP1, Transcriptional enhancer factor TEF-1
著者Kallen, J.
登録日2018-08-30
公開日2019-04-03
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Molecular and structural characterization of a TEAD mutation at the origin of Sveinsson's chorioretinal atrophy.
Febs J., 286, 2019
6HIK
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BU of 6hik by Molmil
X-ray structure of TEAD4(Y429H) mutant) complexed with YAP (wildtype): Molecular and structural characterization of a TEAD mutation at the origin of Sveinsson's chorioretinal atrophy
分子名称: MYRISTIC ACID, PHOSPHATE ION, Transcriptional coactivator YAP1, ...
著者Kallen, J.
登録日2018-08-30
公開日2019-04-03
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Molecular and structural characterization of a TEAD mutation at the origin of Sveinsson's chorioretinal atrophy.
Febs J., 286, 2019
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
6SEN
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BU of 6sen by Molmil
TEAD4 bound to a FAM181A peptide
分子名称: Protein FAM181A, SULFATE ION, Transcriptional enhancer factor TEF-3
著者Scheufler, C, Villard, F.
登録日2019-07-30
公開日2019-11-20
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献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
分子名称: Protein FAM181B, Transcriptional enhancer factor TEF-3
著者Scheufler, C, Villard, F.
登録日2019-07-30
公開日2019-11-20
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Identification of FAM181A and FAM181B as new interactors with the TEAD transcription factors.
Protein Sci., 29, 2020
6GEG
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BU of 6geg by Molmil
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
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
6Q9S
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BU of 6q9s by Molmil
HDMX (14-111; C17S) COMPLEXED WITH COMPOUND 14 AT 2.4A: Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes
分子名称: 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 3-[[6-chloranyl-3-[3-[(1~{S})-1-(2,4-dichlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-1~{H}-indol-2-yl]carbonylamino]-4-[4-(2-oxidanylidene-1,3-oxazinan-3-yl)piperidin-1-yl]benzoic acid, Protein Mdm4, ...
著者Kallen, J.
登録日2018-12-18
公開日2019-05-15
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
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2024-06-19
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
6USZ
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BU of 6usz by Molmil
Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer
分子名称: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
著者Vigers, G.P, Smith, D.J.
登録日2019-10-28
公開日2020-04-22
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.03 Å)
主引用文献Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020
6USX
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BU of 6usx by Molmil
Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer
分子名称: 1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
著者Vigers, G.P, Smith, D.J.
登録日2019-10-28
公開日2020-04-22
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020
6UT0
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BU of 6ut0 by Molmil
Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer
分子名称: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
著者Vigers, G.P, Smith, D.J.
登録日2019-10-29
公開日2020-04-22
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 2020
6IWB
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BU of 6iwb by Molmil
Crystal structure of a computationally designed protein (LD3) in complex with BCL-2
分子名称: Apolipoprotein E, Apoptosis regulator Bcl-2,Apoptosis regulator Bcl-2, SULFATE ION
著者Kim, S, Kwak, M.J, Oh, B.-H, Correia, B.E, Gainza, P.
登録日2018-12-05
公開日2019-12-11
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献A computationally designed chimeric antigen receptor provides a small-molecule safety switch for T-cell therapy.
Nat.Biotechnol., 38, 2020
6N2K
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BU of 6n2k by Molmil
Tetrahydropyridopyrimidines as Covalent Inhibitors of KRAS-G12C
分子名称: 1-{4-[2-{[(2R)-1-(dimethylamino)propan-2-yl]oxy}-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
著者Vigers, G.P.
登録日2018-11-13
公開日2018-12-12
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Discovery of Tetrahydropyridopyrimidines as Irreversible Covalent Inhibitors of KRAS-G12C with In Vivo Activity.
ACS Med Chem Lett, 9, 2018
6Q36
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BU of 6q36 by Molmil
TEAD4(216-434) complexed with optimized peptide 9 and myristoate (covalently bound) at 2.01A resolution: Structure-based design of potent linear peptide inhibitors of the YAP-TEAD protein-protein interaction derived from the YAP omega-loop sequence
分子名称: ACE-PRO-6CW-ARG-LEU-ARG-LYS-2JH-HYP-ASP-SER-PHE-ALN-LYS-GLU-PRO-NH2, MYRISTIC ACID, PHOSPHATE ION, ...
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 (2.01 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
6Q2X
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BU of 6q2x by Molmil
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
6N2J
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BU of 6n2j by Molmil
Tetrahydropyridopyrimidines as Covalent Inhibitors of KRAS-G12C
分子名称: 1-{4-[7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ...
著者Vigers, G.P.
登録日2018-11-13
公開日2018-12-12
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of Tetrahydropyridopyrimidines as Irreversible Covalent Inhibitors of KRAS-G12C with In Vivo Activity.
ACS Med Chem Lett, 9, 2018
7CU2
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BU of 7cu2 by Molmil
CRYSTAL STRUCTURE OF STREPTOMYCES ALBOGRISEOLUS FLAVIN-DEPENDENT TRYPTOPHAN 6-HALOGENASE THAL IN COMPLEX WITH REDUCED FAD
分子名称: DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, Tryptophan 6-halogenase
著者Chitnumsub, P, Jaruwat, A, Phintha, A, Chaiyen, P.
登録日2020-08-20
公開日2020-11-25
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Dissecting the low catalytic capability of flavin-dependent halogenases.
J.Biol.Chem., 296, 2020
7CU0
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BU of 7cu0 by Molmil
Crystal structure of Streptomyces albogriseolus flavin-dependent tryptophan 6-halogenase Thal in complex with tryptophan
分子名称: TRYPTOPHAN, Tryptophan 6-halogenase
著者Chitnumsub, P, Jaruwat, A, Phintha, A, Chaiyen, P.
登録日2020-08-20
公開日2020-11-25
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Dissecting the low catalytic capability of flavin-dependent halogenases.
J.Biol.Chem., 296, 2020
7CU1
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BU of 7cu1 by Molmil
CRYSTAL STRUCTURE OF STREPTOMYCES ALBOGRISEOLUS FLAVIN-DEPENDENT TRYPTOPHAN 6-HALOGENASE (THAL) IN COMPLEX WITH FAD and AMP
分子名称: ADENOSINE MONOPHOSPHATE, FLAVIN-ADENINE DINUCLEOTIDE, Tryptophan 6-halogenase
著者Chitnumsub, P, Jaruwat, A, Phintha, A, Chaiyen, P.
登録日2020-08-20
公開日2020-11-25
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Dissecting the low catalytic capability of flavin-dependent halogenases.
J.Biol.Chem., 296, 2020
8C17
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BU of 8c17 by Molmil
Crystal structure of TEAD4 in complex with peptide 1
分子名称: GLYCEROL, MYRISTIC ACID, Stapled peptide, ...
著者Scheufler, C, Kallen, J.
登録日2022-12-20
公開日2023-03-15
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献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
5WIK
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BU of 5wik by Molmil
JAK2 Pseudokinase in complex with BI-D1870
分子名称: (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5H)-one, Tyrosine-protein kinase JAK2
著者Li, Q, Eck, M.J, Li, K, Park, E.
登録日2017-07-19
公開日2018-08-01
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Discovery and Structural Characterization of ATP-Site Ligands for the Wild-Type and V617F Mutant JAK2 Pseudokinase Domain.
ACS Chem. Biol., 14, 2019

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件を2024-06-26に公開中

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