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6BJO
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BU of 6bjo by Molmil
PICK1 PDZ domain in complex with the small molecule inhibitor BIO124.
Descriptor: (2S)-({4-(4-bromophenyl)-1-[1-(tert-butoxycarbonyl)-L-prolyl]piperidine-4-carbonyl}amino)(cyclopentyl)acetic acid, PRKCA-binding protein
Authors:Marcotte, D.J.
Deposit date:2017-11-06
Release date:2018-01-10
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Lock and chop: A novel method for the generation of a PICK1 PDZ domain and piperidine-based inhibitor co-crystal structure.
Protein Sci., 27, 2018
6BJN
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BU of 6bjn by Molmil
PICK1 PDZ domain in complex with the class I PDZ binding motif QSAV
Descriptor: PRKCA-binding protein
Authors:Marcotte, D.J.
Deposit date:2017-11-06
Release date:2018-01-10
Last modified:2018-02-28
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Lock and chop: A novel method for the generation of a PICK1 PDZ domain and piperidine-based inhibitor co-crystal structure.
Protein Sci., 27, 2018
5IXK
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BU of 5ixk by Molmil
RORgamma in complex with inverse agonist BIO399.
Descriptor: N-(5-ethyl-3,3-dimethyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-8-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide, Nuclear receptor ROR-gamma
Authors:Marcotte, D.J.
Deposit date:2016-03-23
Release date:2016-06-15
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structural determinant for inducing RORgamma specific inverse agonism triggered by a synthetic benzoxazinone ligand.
Bmc Struct.Biol., 16, 2016
5IZ0
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BU of 5iz0 by Molmil
RORgamma in complex with agonist BIO592 and Coactivator EBI96
Descriptor: CHLORIDE ION, GLU-PHE-PRO-TYR-LEU-LEU-SER-LEU-LEU-GLY-GLU-VAL-SER-PRO-GLN, N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3,4-dimethyl-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide, ...
Authors:Marcotte, D.J.
Deposit date:2016-03-24
Release date:2016-06-15
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.635 Å)
Cite:Structural determinant for inducing RORgamma specific inverse agonism triggered by a synthetic benzoxazinone ligand.
Bmc Struct.Biol., 16, 2016
3GEN
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BU of 3gen by Molmil
The 1.6 A crystal structure of human bruton's tyrosine kinase bound to a pyrrolopyrimidine-containing compound
Descriptor: 4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane, Tyrosine-protein kinase BTK
Authors:Marcotte, D.J, Liu, Y.T, Arduini, R.M, Hession, C.A, Miatkowski, K, Wildes, C.P, Cullen, P.F, Hopkins, B, Mertsching, E, Jenkins, T.J, Romanowski, M.J, Baker, D.P, Silvian, L.F.
Deposit date:2009-02-25
Release date:2010-01-19
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structures of human Bruton's tyrosine kinase in active and inactive conformations suggest a mechanism of activation for TEC family kinases.
Protein Sci., 19, 2010
3K54
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BU of 3k54 by Molmil
Structures of human Bruton's tyrosine kinase in active and inactive conformations suggests a mechanism of activation for TEC family kinases.
Descriptor: N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, Tyrosine-protein kinase BTK
Authors:Marcotte, D.J, Liu, Y.-T, Arduini, R.M, Hession, C.A, Miatkowski, K, Wildes, C.P, Cullen, P.F, Hopkins, B.T, Mertsching, E, Jenkins, T.J, Romanowski, M.J, Baker, D.P, Silvian, L.F.
Deposit date:2009-10-06
Release date:2010-01-19
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Structures of human Bruton's tyrosine kinase in active and inactive conformations suggest a mechanism of activation for TEC family kinases.
Protein Sci., 19, 2010
6U0K
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BU of 6u0k by Molmil
TTBK2 kinase domain in complex with Compound 1
Descriptor: 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE, GLYCEROL, PHOSPHATE ION, ...
Authors:Marcotte, D.J, Chodaparambil, J.V.
Deposit date:2019-08-14
Release date:2020-03-11
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.744 Å)
Cite:The crystal structure of the catalytic domain of tau tubulin kinase 2 in complex with a small-molecule inhibitor
Acta Crystallogr.,Sect.F, 76, 2020
8U4W
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BU of 8u4w by Molmil
The crystal structure of a helical domain deleted PARP1 in complex with isoindolinone based inhibitor.
Descriptor: (4M)-4-(2-{4-[(3S)-1-acetylpiperidine-3-carbonyl]piperazine-1-carbonyl}-1-benzofuran-7-yl)-1H-isoindol-1-one, Poly [ADP-ribose] polymerase 1, processed C-terminus
Authors:Marcotte, D.J.
Deposit date:2023-09-11
Release date:2024-03-27
Method:X-RAY DIFFRACTION (3.02 Å)
Cite:Discovery of Potent Isoindolinone Inhibitors That Target an Active Conformation of PARP1 Using DNA-Encoded Libraries.
Chemmedchem, 2024
6OYW
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BU of 6oyw by Molmil
ASK1 kinase domain in complex with Compound 11
Descriptor: (19S)-19-methyl-16,17,18,19-tetrahydro-8,4-(azeno)[1,2,4]triazolo[4,3-f][1,6,13]benzoxadiazacyclohexadecin-10(9H)-one, MAGNESIUM ION, Mitogen-activated protein kinase kinase kinase 5
Authors:Marcotte, D.J.
Deposit date:2019-05-15
Release date:2019-11-27
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.603 Å)
Cite:Rational Design and Optimization of a Novel Class of Macrocyclic Apoptosis Signal-Regulating Kinase 1 Inhibitors.
J.Med.Chem., 62, 2019
6OYT
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BU of 6oyt by Molmil
ASK1 kinase domain in complex with GS-4997
Descriptor: 5-(4-cyclopropyl-1H-imidazol-1-yl)-2-fluoro-4-methyl-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzamide, ACETATE ION, Mitogen-activated protein kinase kinase kinase 5
Authors:Marcotte, D.J.
Deposit date:2019-05-15
Release date:2019-11-27
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.824 Å)
Cite:Rational Design and Optimization of a Novel Class of Macrocyclic Apoptosis Signal-Regulating Kinase 1 Inhibitors.
J.Med.Chem., 62, 2019
4DHF
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BU of 4dhf by Molmil
Structure of Aurora A mutant bound to Biogenidec cpd 15
Descriptor: 7-cyclopentyl-2-({1-methyl-5-[(4-methylpiperazin-1-yl)carbonyl]-1H-pyrrol-3-yl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide, Aurora kinase A, MAGNESIUM ION, ...
Authors:Silvian, L, Marcotte, D.J.
Deposit date:2012-01-27
Release date:2012-07-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structure-based design of 2,6,7-trisubstituted-7H-pyrrolo[2,3-d]pyrimidines as Aurora kinases inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
6VRE
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BU of 6vre by Molmil
Structure of ASK1 bound to BIO-1772961
Descriptor: 3-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-1-(pyrazin-2-yl)-1H-pyrazole-4-carboxamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase kinase kinase 5
Authors:Chodaparambil, J.V, Marcotte, D.J.
Deposit date:2020-02-07
Release date:2020-05-06
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Discovery of CNS-Penetrant Apoptosis Signal-Regulating Kinase 1 (ASK1) Inhibitors.
Acs Med.Chem.Lett., 11, 2020
6VRF
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BU of 6vrf by Molmil
ADP bound TTBK2 kinase domain
Descriptor: ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, MAGNESIUM ION, ...
Authors:Chodaparambil, J.V, Marcotte, D.J.
Deposit date:2020-02-07
Release date:2020-06-03
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Mechanisms of Regulation and Diverse Activities of Tau-Tubulin Kinase (TTBK) Isoforms.
Cell Mol Neurobiol, 41, 2021
6NZM
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BU of 6nzm by Molmil
Brutons tyrosine kinase in complex with compound 50.
Descriptor: 1,2-ETHANEDIOL, N-[2-fluoro-6-(pyrrolidin-1-yl)phenyl]-N'-{3-[(2R)-1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl}urea, Tyrosine-protein kinase BTK
Authors:Marcotte, D.J.
Deposit date:2019-02-14
Release date:2019-06-12
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Optimization of novel reversible Bruton's tyrosine kinase inhibitors identified using Tethering-fragment-based screens.
Bioorg.Med.Chem., 27, 2019
5KO1
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BU of 5ko1 by Molmil
Pseudokinase Domain of MLKL bound to Compound 4.
Descriptor: Mixed lineage kinase domain-like protein, [(1~{R})-2-[(4-fluorophenyl)amino]-2-oxidanylidene-1-phenyl-ethyl] 3-azanylpyrazine-2-carboxylate
Authors:Marcotte, D.J.
Deposit date:2016-06-29
Release date:2016-11-16
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:ATP-Competitive MLKL Binders Have No Functional Impact on Necroptosis.
Plos One, 11, 2016
5KNJ
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BU of 5knj by Molmil
Pseudokinase Domain of MLKL bound to Compound 1.
Descriptor: 1-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyloxy)phenyl]urea, Mixed lineage kinase domain-like protein
Authors:Marcotte, D.J.
Deposit date:2016-06-28
Release date:2016-11-16
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.88 Å)
Cite:ATP-Competitive MLKL Binders Have No Functional Impact on Necroptosis.
Plos One, 11, 2016
4X7Q
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BU of 4x7q by Molmil
PIM2 kinase in complex with Compound 1s
Descriptor: 2-(2,6-difluorophenyl)-N-{4-[(3S)-pyrrolidin-3-yloxy]pyridin-3-yl}-1,3-thiazole-4-carboxamide, PHOSPHATE ION, Serine/threonine-protein kinase pim-2
Authors:Marcotte, D.J, Silvian, L.F.
Deposit date:2014-12-09
Release date:2015-02-11
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Structure-based design of low-nanomolar PIM kinase inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4XHK
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BU of 4xhk by Molmil
PIM1 kinase in complex with Compound 1s
Descriptor: 2-(2,6-difluorophenyl)-N-{4-[(3S)-pyrrolidin-3-yloxy]pyridin-3-yl}-1,3-thiazole-4-carboxamide, Serine/threonine-protein kinase pim-1
Authors:Marcotte, D.J, Silvian, L.F.
Deposit date:2015-01-05
Release date:2015-02-11
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-based design of low-nanomolar PIM kinase inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
4ZJW
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BU of 4zjw by Molmil
RORgamma in complex with inverse agonist 16
Descriptor: 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl]-N-methylbenzamide, Nuclear receptor ROR-gamma
Authors:Marcotte, D.J.
Deposit date:2015-04-29
Release date:2015-06-17
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of biaryl carboxylamides as potent ROR gamma inverse agonists.
Bioorg.Med.Chem.Lett., 25, 2015
4ZJR
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BU of 4zjr by Molmil
RORgamma in complex with inverse agonist 48
Descriptor: 6-chloro-4'-[(2-chloro-6-fluorobenzoyl)(methyl)amino]-3'-(2,2,2-trifluoroethoxy)biphenyl-3-carboxamide, Nuclear receptor ROR-gamma
Authors:Marcotte, D.J.
Deposit date:2015-04-29
Release date:2015-06-17
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.702 Å)
Cite:Discovery of biaryl carboxylamides as potent ROR gamma inverse agonists.
Bioorg.Med.Chem.Lett., 25, 2015
4ZOM
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BU of 4zom by Molmil
RORgamma in complex with inverse agonist 4j.
Descriptor: N-{4-[3-(acetylamino)-1-(propan-2-yl)-1H-pyrazol-5-yl]-2-[(1R,5S)-3-azabicyclo[3.1.0]hex-3-yl]phenyl}-2-chloro-6-fluoro-N-methylbenzamide, Nuclear receptor ROR-gamma
Authors:Marcotte, D.J.
Deposit date:2015-05-06
Release date:2015-06-17
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Discovery of novel pyrazole-containing benzamides as potent ROR gamma inverse agonists.
Bioorg.Med.Chem.Lett., 25, 2015
6TYM
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BU of 6tym by Molmil
KEAP1 Kelch domain in complex with Compound 9
Descriptor: (3S)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Marcotte, D.J.
Deposit date:2019-08-09
Release date:2020-01-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.422 Å)
Cite:Design, synthesis and identification of novel, orally bioavailable non-covalent Nrf2 activators.
Bioorg.Med.Chem.Lett., 30, 2020
6TYP
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BU of 6typ by Molmil
KEAP1 Kelch domain in complex with Compound 2
Descriptor: (3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid, FORMIC ACID, Kelch-like ECH-associated protein 1
Authors:Marcotte, D.J.
Deposit date:2019-08-09
Release date:2020-01-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Design, synthesis and identification of novel, orally bioavailable non-covalent Nrf2 activators.
Bioorg.Med.Chem.Lett., 30, 2020
6AR4
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BU of 6ar4 by Molmil
Crystal structure of PICK1 in complex with the small molecule inhibitor 1o
Descriptor: N-[4-(4-bromophenyl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carbonyl]-3-cyclopropyl-L-alanine, PRKCA-binding protein
Authors:Marcotte, D.
Deposit date:2017-08-21
Release date:2018-08-22
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Potent PDZ-Domain PICK1 Inhibitors that Modulate Amyloid Beta-Mediated Synaptic Dysfunction.
Sci Rep, 8, 2018
6VXQ
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BU of 6vxq by Molmil
Bruton's tyrosine kinase in complex with compound 5
Descriptor: DIMETHYL SULFOXIDE, N-{[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl}benzamide, Tyrosine-protein kinase BTK
Authors:Metrick, C.M, Marcotte, D.J.
Deposit date:2020-02-23
Release date:2020-12-16
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Discovery of BIIB068: A Selective, Potent, Reversible Bruton's Tyrosine Kinase Inhibitor as an Orally Efficacious Agent for Autoimmune Diseases.
J.Med.Chem., 63, 2020

 

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