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5LN2
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BU of 5ln2 by Molmil
Discovery of a novel class of highly potent inhibitors of the p53-MDM2 interaction by structure-based design starting from a conformational argument
Descriptor: (4~{S})-5-[5-chloranyl-2-[2-(dimethylamino)ethoxy]phenyl]-4-(4-chloranyl-2-methyl-phenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-6-one, CHLORIDE ION, E3 ubiquitin-protein ligase Mdm2, ...
Authors:Kallen, J.
Deposit date:2016-08-02
Release date:2016-09-07
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:Discovery of a novel class of highly potent inhibitors of the p53-MDM2 interaction by structure-based design starting from a conformational argument.
Bioorg.Med.Chem.Lett., 26, 2016
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
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
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
Descriptor: MYRISTIC ACID, PHOSPHATE ION, Transcriptional coactivator YAP1, ...
Authors:Kallen, J.
Deposit date:2018-04-25
Release date:2018-09-19
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite: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
Descriptor: MYRISTIC ACID, Transcriptional coactivator YAP1, Transcriptional enhancer factor TEF-3
Authors:Kallen, J.
Deposit date:2018-04-25
Release date:2018-09-19
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.97 Å)
Cite: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
Descriptor: MYRISTIC ACID, Transcriptional coactivator YAP1, Transcriptional enhancer factor TEF-3
Authors:Kallen, J.
Deposit date:2018-04-25
Release date:2018-09-19
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Adaptation of the bound intrinsically disordered protein YAP to mutations at the YAP:TEAD interface.
Protein Sci., 27, 2018
6GEC
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BU of 6gec by Molmil
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
Descriptor: MYRISTIC ACID, Transcriptional coactivator YAP1, Transcriptional enhancer factor TEF-3
Authors:Kallen, J.
Deposit date:2018-04-26
Release date:2018-09-19
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.7 Å)
Cite: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
Descriptor: MYRISTIC ACID, PHOSPHATE ION, Transcriptional coactivator YAP1, ...
Authors:Kallen, J.
Deposit date:2018-04-26
Release date:2018-09-19
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Adaptation of the bound intrinsically disordered protein YAP to mutations at the YAP:TEAD interface.
Protein Sci., 27, 2018
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
Descriptor: MYRISTIC ACID, Transcriptional coactivator YAP1, Transcriptional enhancer factor TEF-3
Authors:Kallen, J.
Deposit date:2018-04-26
Release date:2018-09-19
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.23 Å)
Cite: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
Descriptor: MYRISTIC ACID, Transcriptional coactivator YAP1, Transcriptional enhancer factor TEF-3
Authors:Kallen, J.
Deposit date:2018-04-26
Release date:2018-09-19
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.28 Å)
Cite: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
Descriptor: GLYCEROL, MYRISTIC ACID, Transcriptional coactivator YAP1, ...
Authors:Kallen, J.
Deposit date:2018-04-25
Release date:2018-09-19
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Adaptation of the bound intrinsically disordered protein YAP to mutations at the YAP:TEAD interface.
Protein Sci., 27, 2018
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
Descriptor: MYRISTIC ACID, Transcriptional coactivator YAP1, Transcriptional enhancer factor TEF-3
Authors:Kallen, J.
Deposit date:2018-04-26
Release date:2018-09-19
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Adaptation of the bound intrinsically disordered protein YAP to mutations at the YAP:TEAD interface.
Protein Sci., 27, 2018
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
Descriptor: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Vigers, G.P, Smith, D.J.
Deposit date:2019-10-28
Release date:2020-04-22
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.03 Å)
Cite: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
Descriptor: 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, ...
Authors:Vigers, G.P, Smith, D.J.
Deposit date:2019-10-28
Release date:2020-04-22
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.27 Å)
Cite: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
Descriptor: GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Vigers, G.P, Smith, D.J.
Deposit date:2019-10-29
Release date:2020-04-22
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Identification of the Clinical Development CandidateMRTX849, a Covalent KRASG12CInhibitor for the Treatment of Cancer.
J.Med.Chem., 63, 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:2024-06-19
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
4DIJ
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BU of 4dij by Molmil
The Central Valine Concept Provides an Entry in a New Class of Non Peptide Inhibitors of the P53-MDM2 Interaction
Descriptor: 6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indole-2-carboxamide, E3 ubiquitin-protein ligase Mdm2
Authors:Kallen, J.
Deposit date:2012-01-31
Release date:2012-05-02
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The central valine concept provides an entry in a new class of non peptide inhibitors of the p53-MDM2 interaction.
Bioorg.Med.Chem.Lett., 22, 2012
3Q9G
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BU of 3q9g by Molmil
VQIVY segment from Alzheimer's tau displayed on 42-membered macrocycle scaffold
Descriptor: ACETIC ACID, Cyclic pseudo-peptide VQIV(4BF)(ORN)(HAO)KL(ORN), GLYCEROL
Authors:Liu, C, Sawaya, M.R, Eisenberg, D, Nowick, J.S, Cheng, P, Zheng, J.
Deposit date:2011-01-07
Release date:2011-06-08
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Characteristics of Amyloid-Related Oligomers Revealed by Crystal Structures of Macrocyclic beta-Sheet Mimics.
J.Am.Chem.Soc., 133, 2011
3Q9J
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BU of 3q9j by Molmil
AIIFL segment derived from Alzheimer's Amyloid-Beta displayed on 42-membered macrocycle scaffold
Descriptor: CHLORIDE ION, Cyclic pseudo-peptide AIIFL(ORN)(HAO)YK(ORN), GLYCEROL, ...
Authors:Liu, C, Sawaya, M.R, Eisenberg, D, Nowick, J.S, Cheng, P, Zheng, J.
Deposit date:2011-01-07
Release date:2011-06-08
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Characteristics of Amyloid-Related Oligomers Revealed by Crystal Structures of Macrocyclic beta-Sheet Mimics.
J.Am.Chem.Soc., 133, 2011
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
Descriptor: ACE-PRO-6CW-ARG-LEU-ARG-LYS-2JH-HYP-ASP-SER-PHE-ALN-LYS-GLU-PRO-NH2, MYRISTIC ACID, PHOSPHATE ION, ...
Authors:Kallen, J.
Deposit date:2018-12-03
Release date:2019-07-03
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.01 Å)
Cite: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
3Q9I
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BU of 3q9i by Molmil
LVFFA segment from Alzheimer's Amyloid-Beta displayed on 42-membered macrocycle scaffold, bromide derivative
Descriptor: CHLORIDE ION, Cyclic pseudo-peptide LV(4BF)FA(ORN)(HAO)LK(ORN), GLYCEROL, ...
Authors:Liu, C, Sawaya, M.R, Eisenberg, D, Nowick, J.S, Cheng, P, Zheng, J.
Deposit date:2011-01-07
Release date:2011-06-08
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Characteristics of Amyloid-Related Oligomers Revealed by Crystal Structures of Macrocyclic beta-Sheet Mimics.
J.Am.Chem.Soc., 133, 2011
3Q9H
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BU of 3q9h by Molmil
LVFFA segment from Alzheimer's Amyloid-Beta displayed on 42-membered macrocycle scaffold
Descriptor: 1,4-BUTANEDIOL, Cyclic pseudo-peptide LVFFA(ORN)(HAO)LK(ORN), GLYCEROL, ...
Authors:Liu, C, Sawaya, M.R, Eisenberg, D, Nowick, J.S, Cheng, P, Zheng, J.
Deposit date:2011-01-07
Release date:2011-06-08
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Characteristics of Amyloid-Related Oligomers Revealed by Crystal Structures of Macrocyclic beta-Sheet Mimics.
J.Am.Chem.Soc., 133, 2011
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
Descriptor: DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, Tryptophan 6-halogenase
Authors:Chitnumsub, P, Jaruwat, A, Phintha, A, Chaiyen, P.
Deposit date:2020-08-20
Release date:2020-11-25
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.4 Å)
Cite: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
Descriptor: TRYPTOPHAN, Tryptophan 6-halogenase
Authors:Chitnumsub, P, Jaruwat, A, Phintha, A, Chaiyen, P.
Deposit date:2020-08-20
Release date:2020-11-25
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.95 Å)
Cite: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
Descriptor: ADENOSINE MONOPHOSPHATE, FLAVIN-ADENINE DINUCLEOTIDE, Tryptophan 6-halogenase
Authors:Chitnumsub, P, Jaruwat, A, Phintha, A, Chaiyen, P.
Deposit date:2020-08-20
Release date:2020-11-25
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Dissecting the low catalytic capability of flavin-dependent halogenases.
J.Biol.Chem., 296, 2020

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