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4ZYI
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BU of 4zyi by Molmil
Discovery of NVP-CGM097 - a highly potent and selective MDM2 inhibitor undergoing phase 1 clinical trials in p53wt tumors: Hdm2 (MDM2) complexed with cpd2
Descriptor: (S)-7-((R)-sec-butoxy)-1-(4-chlorophenyl)-6-methoxy-2-(4-(methyl(pyridin-4-ylmethyl)amino)phenyl)-1,2-dihydroisoquinolin-3(4H)-one, CHLORIDE ION, E3 ubiquitin-protein ligase Mdm2
Authors:Kallen, J.
Deposit date:2015-05-21
Release date:2015-07-29
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Discovery of a Dihydroisoquinolinone Derivative (NVP-CGM097): A Highly Potent and Selective MDM2 Inhibitor Undergoing Phase 1 Clinical Trials in p53wt Tumors.
J.Med.Chem., 58, 2015
4ZYC
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BU of 4zyc by Molmil
Discovery of dihydroisoquinolinone derivatives as novel inhibitors of the p53-MDM2 interaction with a distinct binding mode: Hdm2 (MDM2) complexed with cpd5
Descriptor: (S)-2-(2-((2H-tetrazol-5-yl)methoxy)-4-methylphenyl)-1-(4-chlorophenyl)-6,7-diethoxy-1,2-dihydroisoquinolin-3(4H)-one, E3 ubiquitin-protein ligase Mdm2, SULFATE ION
Authors:Kallen, J.
Deposit date:2015-05-21
Release date:2015-07-22
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery of dihydroisoquinolinone derivatives as novel inhibitors of the p53-MDM2 interaction with a distinct binding mode.
Bioorg.Med.Chem.Lett., 25, 2015
4ZYF
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BU of 4zyf by Molmil
Discovery of NVP-CGM097 - a highly potent and selective MDM2 inhibitor undergoing phase 1 clinical trials in p53wt tumors: Hdm2 (MDM2) complexed with NVP-CGM097
Descriptor: (S)-1-(4-chlorophenyl)-7-isopropoxy-6-methoxy-2-(4-(methyl(((1r,4S)-4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl)methyl)amino)phenyl)-1,2-dihydroisoquinolin-3(4H)-one, CHLORIDE ION, E3 ubiquitin-protein ligase Mdm2
Authors:Kallen, J.
Deposit date:2015-05-21
Release date:2015-07-29
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of a Dihydroisoquinolinone Derivative (NVP-CGM097): A Highly Potent and Selective MDM2 Inhibitor Undergoing Phase 1 Clinical Trials in p53wt Tumors.
J.Med.Chem., 58, 2015
6Q9L
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BU of 6q9l by Molmil
HDM2 (17-111, WILDTYPE) COMPLEXED WITH COMPOUND 9 AT 1.13A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes
Descriptor: CHLORIDE ION, E3 ubiquitin-protein ligase Mdm2, [6-chloranyl-3-[3-[[4-chloranyl-2-(hydroxymethyl)phenyl]methyl]-5-phenyl-imidazol-4-yl]-1~{H}-indol-2-yl]-[(3~{S})-3-[3-(dimethylamino)propyl-methyl-amino]pyrrolidin-1-yl]methanone
Authors:Kallen, J.
Deposit date:2018-12-18
Release date:2019-05-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.13 Å)
Cite:Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
6Q9U
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BU of 6q9u by Molmil
HDMX (14-111; C17S) COMPLEXED WITH COMPOUND 12 AT 2.4A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes
Descriptor: 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 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, CHLORIDE ION, ...
Authors:Kallen, J.
Deposit date:2018-12-18
Release date:2019-05-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
6Q9O
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BU of 6q9o by Molmil
HDM2 (17-111, WILDTYPE) COMPLEXED WITH COMPOUND 10 AT 1.21A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes
Descriptor: E3 ubiquitin-protein ligase Mdm2, ~{N}-~{tert}-butyl-2-[4-chloranyl-2-[5-(3-chloranyl-4-fluoranyl-phenyl)-2-cyclohexyl-4-(1~{H}-1,2,3,4-tetrazol-5-yl)imidazol-1-yl]phenyl]ethanamide
Authors:Kallen, J.
Deposit date:2018-12-18
Release date:2019-05-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.21 Å)
Cite:Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
6Q9Q
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BU of 6q9q by Molmil
HDMX (14-111; C17S) COMPLEXED WITH COMPOUND 13 AT 2.1A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes
Descriptor: 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{N}-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1~{H}-indole-2-carboxamide, GLYCEROL, ...
Authors:Kallen, J.
Deposit date:2018-12-18
Release date:2019-05-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
6Q9W
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BU of 6q9w by Molmil
X-ray structure of compound 15 bound to HdmX: Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes
Descriptor: (4~{S})-4-(4-chlorophenyl)-5-[(1~{S})-1-(3-chlorophenyl)ethyl]-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one, 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, Protein Mdm4, ...
Authors:Kallen, J.
Deposit date:2018-12-18
Release date:2019-05-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
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
Descriptor: (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
Authors:Kallen, J.
Deposit date:2018-12-18
Release date:2019-05-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite: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
Descriptor: 7-methoxy-~{N}-[(3~{S})-1-(4-methylphenyl)pyrrolidin-3-yl]-1~{H}-indole-3-carboxamide, Protein Mdm4
Authors:Kallen, J.
Deposit date:2018-12-18
Release date:2019-05-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
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
Descriptor: 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, ...
Authors:Kallen, J.
Deposit date:2018-12-18
Release date:2019-05-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.4 Å)
Cite: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
Descriptor: 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
Authors:Kallen, J.
Deposit date:2018-12-17
Release date:2019-05-15
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural States of Hdm2 and HdmX: X-ray Elucidation of Adaptations and Binding Interactions for Different Chemical Compound Classes.
Chemmedchem, 14, 2019
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
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)
Descriptor: GLYCEROL, MYRISTIC ACID, Transcriptional coactivator YAP1, ...
Authors:Kallen, J.
Deposit date:2018-12-03
Release date:2019-07-03
Last modified:2024-11-13
Method:X-RAY DIFFRACTION (2.1 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
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:2024-11-20
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:2024-11-13
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:2024-11-06
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:2024-11-13
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:2024-11-06
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:2024-10-23
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:2024-11-13
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:2024-11-06
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
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
Descriptor: MYRISTIC ACID, Transcriptional coactivator YAP1, Transcriptional enhancer factor TEF-1
Authors:Kallen, J.
Deposit date:2018-08-30
Release date:2019-04-03
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Molecular and structural characterization of a TEAD mutation at the origin of Sveinsson's chorioretinal atrophy.
Febs J., 286, 2019
5WIN
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BU of 5win by Molmil
JAK2 Pseudokinase in complex with JNJ7706621
Descriptor: 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, Tyrosine-protein kinase JAK2
Authors:Li, Q, Eck, M.J, Li, K, Park, E.
Deposit date:2017-07-19
Release date:2018-08-01
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Discovery and Structural Characterization of ATP-Site Ligands for the Wild-Type and V617F Mutant JAK2 Pseudokinase Domain.
ACS Chem. Biol., 14, 2019

238582

数据于2025-07-09公开中

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