3CIQ
 
 | | A regulatable switch mediates self-association in an immunoglobulin fold | | Descriptor: | Beta-2-microglobulin, COPPER (II) ION, L(+)-TARTARIC ACID | | Authors: | Calabrese, M.F, Eakin, C.M, Wang, J.M, Miranker, A.D. | | Deposit date: | 2008-03-11 | | Release date: | 2008-09-02 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | A regulatable switch mediates self-association in an immunoglobulin fold.
Nat.Struct.Mol.Biol., 15, 2008
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5UFU
 | | Structure of AMPK bound to activator | | Descriptor: | 1,4:3,6-dianhydro-2-O-(6-chloro-5-{4-[1-(hydroxymethyl)cyclopropyl]phenyl}-1H-benzimidazol-2-yl)-D-mannitol, 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, ... | | Authors: | Calabrese, M.F, Kurumbail, R.G. | | Deposit date: | 2017-01-05 | | Release date: | 2017-05-17 | | Method: | X-RAY DIFFRACTION (3.45 Å) | | Cite: | Activation of Skeletal Muscle AMPK Promotes Glucose Disposal and Glucose Lowering in Non-human Primates and Mice.
Cell Metab., 25, 2017
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5T5T
 | | AMPK bound to allosteric activator | | Descriptor: | 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, 5'-AMP-activated protein kinase subunit gamma-1, ... | | Authors: | Calabrese, M.F, Kurumbail, R.G. | | Deposit date: | 2016-08-31 | | Release date: | 2017-03-29 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.46 Å) | | Cite: | Selective Activation of AMPK beta 1-Containing Isoforms Improves Kidney Function in a Rat Model of Diabetic Nephropathy.
J. Pharmacol. Exp. Ther., 361, 2017
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5KQ5
 | | AMPK bound to allosteric activator | | Descriptor: | 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, 5'-AMP-activated protein kinase subunit gamma-1, ... | | Authors: | Calabrese, M.F, Kurumbail, R.G. | | Deposit date: | 2016-07-05 | | Release date: | 2016-08-17 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.41 Å) | | Cite: | Discovery and Preclinical Characterization of 6-Chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic Acid (PF-06409577), a Direct Activator of Adenosine Monophosphate-activated Protein Kinase (AMPK), for the Potential Treatment of Diabetic Nephropathy.
J.Med.Chem., 59, 2016
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3RTR
 | | A RING E3-substrate complex poised for ubiquitin-like protein transfer: structural insights into cullin-RING ligases | | Descriptor: | Cullin-1, E3 ubiquitin-protein ligase RBX1, ZINC ION | | Authors: | Calabrese, M.F, Scott, D.C, Duda, D.M, Grace, C.R, Kurinov, I, Kriwacki, R.W, Schulman, B.A. | | Deposit date: | 2011-05-03 | | Release date: | 2011-07-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.21 Å) | | Cite: | A RING E3-substrate complex poised for ubiquitin-like protein transfer: structural insights into cullin-RING ligases.
Nat.Struct.Mol.Biol., 18, 2011
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6E4T
 | | Structure of AMPK bound to activator | | Descriptor: | 1-O-{6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid, 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, ... | | Authors: | Calabrese, M.F, Kurumbail, R.G. | | Deposit date: | 2018-07-18 | | Release date: | 2018-08-08 | | Last modified: | 2018-09-05 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Acyl Glucuronide Metabolites of 6-Chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1 H-indole-3-carboxylic Acid (PF-06409577) and Related Indole-3-carboxylic Acid Derivatives are Direct Activators of Adenosine Monophosphate-Activated Protein Kinase (AMPK).
J. Med. Chem., 61, 2018
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6E4U
 | | Structure of AMPK bound to activator | | Descriptor: | 1-O-{6-chloro-5-[6-(dimethylamino)-2-methoxypyridin-3-yl]-1H-indole-3-carbonyl}-beta-D-glucopyranuronic acid, 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, ... | | Authors: | Calabrese, M.F, Kurumbail, R.G. | | Deposit date: | 2018-07-18 | | Release date: | 2018-08-08 | | Last modified: | 2018-09-05 | | Method: | X-RAY DIFFRACTION (3.27 Å) | | Cite: | Acyl Glucuronide Metabolites of 6-Chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1 H-indole-3-carboxylic Acid (PF-06409577) and Related Indole-3-carboxylic Acid Derivatives are Direct Activators of Adenosine Monophosphate-Activated Protein Kinase (AMPK).
J. Med. Chem., 61, 2018
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6E4W
 | | Structure of AMPK bound to activator | | Descriptor: | 1-O-(4,6-difluoro-5-{4-[(2S)-oxan-2-yl]phenyl}-1H-indole-3-carbonyl)-beta-D-glucopyranuronic acid, 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, ... | | Authors: | Calabrese, M.F, Kurumbail, R.G. | | Deposit date: | 2018-07-18 | | Release date: | 2018-08-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.35 Å) | | Cite: | Acyl Glucuronide Metabolites of 6-Chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1 H-indole-3-carboxylic Acid (PF-06409577) and Related Indole-3-carboxylic Acid Derivatives are Direct Activators of Adenosine Monophosphate-Activated Protein Kinase (AMPK).
J. Med. Chem., 61, 2018
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6W74
 | | Structure of cIAP with compound 15 | | Descriptor: | 14-{[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-3,6,9,12-tetraoxatetradecan-1-yl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate, Baculoviral IAP repeat-containing protein 2, ZINC ION | | Authors: | Calabrese, M.F, Schiemer, J.S. | | Deposit date: | 2020-03-18 | | Release date: | 2020-11-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Structural Characterization of BTK:PROTAC:cIAP Ternary Complexes: From Snapshots to Ensembles
Nat.Chem.Biol., 2020
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6W7O
 | | Ternary complex structure - BTK cIAP compound 17 | | Descriptor: | Baculoviral IAP repeat-containing protein 2, Tyrosine-protein kinase BTK, ZINC ION, ... | | Authors: | Calabrese, M.F, Schiemer, J.S. | | Deposit date: | 2020-03-19 | | Release date: | 2020-11-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Structural Characterization of BTK:PROTAC:cIAP Ternary Complexes: From Snapshots to Ensembles
Nat.Chem.Biol., 2020
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6W8I
 | | Ternary complex structure - BTK cIAP compound 15 | | Descriptor: | 14-{[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-3,6,9,12-tetraoxatetradecan-1-yl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate, Baculoviral IAP repeat-containing protein 2, Tyrosine-protein kinase BTK, ... | | Authors: | Calabrese, M.F, Schiemer, J.S. | | Deposit date: | 2020-03-20 | | Release date: | 2020-11-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.8 Å) | | Cite: | Structural Characterization of BTK:PROTAC:cIAP Ternary Complexes: From Snapshots to Ensembles
Nat.Chem.Biol., 2020
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4QFG
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4QFR
 | | Structure of AMPK in complex with Cl-A769662 activator and STAUROSPORINE inhibitor | | Descriptor: | 2-chloro-4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile, 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, ... | | Authors: | Calabrese, M.F, Kurumbail, R.G. | | Deposit date: | 2014-05-21 | | Release date: | 2014-08-06 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (3.34 Å) | | Cite: | Structural Basis for AMPK Activation: Natural and Synthetic Ligands Regulate Kinase Activity from Opposite Poles by Different Molecular Mechanisms.
Structure, 22, 2014
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4O1V
 | | SPOP Promotes Tumorigenesis by Acting as a Key Regulatory Hub in Kidney Cancer | | Descriptor: | Phosphatidylinositol 3,4,5-trisphosphate 3-phosphatase and dual-specificity protein phosphatase PTEN, Speckle-type POZ protein | | Authors: | Calabrese, M.F, Watson, E.R, Schulman, B.A. | | Deposit date: | 2013-12-16 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | SPOP Promotes Tumorigenesis by Acting as a Key Regulatory Hub in Kidney Cancer.
Cancer Cell, 25, 2014
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4QFS
 | | Structure of AMPK in complex with Br2-A769662core activator and STAUROSPORINE inhibitor | | Descriptor: | 2-bromo-3-(4-bromophenyl)-4-hydroxy-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile, 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, ... | | Authors: | Calabrese, M.F, Kurumbail, R.G. | | Deposit date: | 2014-05-21 | | Release date: | 2014-08-06 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3.55 Å) | | Cite: | Structural Basis for AMPK Activation: Natural and Synthetic Ligands Regulate Kinase Activity from Opposite Poles by Different Molecular Mechanisms.
Structure, 22, 2014
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8V1P
 | | CRYSTAL STRUCTURE OF GID4 IN COMPLEX WITH UBF9092 | | Descriptor: | Glucose-induced degradation protein 4 homolog, N,N~2~-bis[(4-methoxyphenyl)methyl]glycinamide | | Authors: | Dong, C, Dong, A, Calabrese, M, Wang, F, Owen, D, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-11-21 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | CRYSTAL STRUCTURE OF GID4 IN COMPLEX WITH UBF9092
To be published
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7SLZ
 | | CRYSTAL STRUCTURE OF GID4 IN COMPLEX WITH BPF023596 | | Descriptor: | Glucose-induced degradation protein 4 homolog, N-[(1s,4s)-4-(1H-benzimidazol-2-yl)cyclohexyl]-N~2~-[(1H-indol-2-yl)methyl]glycinamide | | Authors: | Song, X, Dong, A, Calabrese, M, Wang, F, Owen, D, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-10-25 | | Release date: | 2022-01-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | CRYSTAL STRUCTURE OF GID4 IN COMPLEX WITH BPF023596
To Be Published
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8DSO
 | | Structure of cIAP1, BTK and BCCov | | Descriptor: | (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide bound form, Baculoviral IAP repeat-containing protein 2, Tyrosine-protein kinase BTK, ... | | Authors: | Schiemer, J.S, Calabrese, M.F. | | Deposit date: | 2022-07-22 | | Release date: | 2023-03-08 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.334 Å) | | Cite: | A covalent BTK ternary complex compatible with targeted protein degradation.
Nat Commun, 14, 2023
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8DSF
 | | Structure of cIAP1 with BCCov | | Descriptor: | (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide unbound form, Baculoviral IAP repeat-containing protein 2, ZINC ION | | Authors: | Schiemer, J.S, Calabrese, M.F. | | Deposit date: | 2022-07-22 | | Release date: | 2023-03-08 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | A covalent BTK ternary complex compatible with targeted protein degradation.
Nat Commun, 14, 2023
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3MZT
 | | Protein-induced photophysical changes to the amyloid indicator dye, thioflavin T | | Descriptor: | 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium, Beta-2-microglobulin, COPPER (II) ION | | Authors: | Wolfe, L.S, Calabrese, M.F, Nath, A, Blaho, D.V, Miranker, A.D, Xiong, Y. | | Deposit date: | 2010-05-13 | | Release date: | 2010-09-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Protein-induced photophysical changes to the amyloid indicator dye thioflavin T.
Proc.Natl.Acad.Sci.USA, 107, 2010
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3MYZ
 | | Protein induced photophysical changes to the amyloid indicator dye, thioflavin T | | Descriptor: | 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium, ACETATE ION, Beta-2-microglobulin, ... | | Authors: | Wolfe, L.S, Calabrese, M.F, Nath, A, Blaho, D.V, Miranker, A.D, Xiong, Y. | | Deposit date: | 2010-05-11 | | Release date: | 2010-09-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Protein-induced photophysical changes to the amyloid indicator dye thioflavin T.
Proc.Natl.Acad.Sci.USA, 107, 2010
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3IVQ
 | | Structures of SPOP-Substrate Complexes: Insights into Molecular Architectures of BTB-Cul3 Ubiquitin Ligases: SPOPMATH-CiSBC2 | | Descriptor: | CiSBC2, Speckle-type POZ protein | | Authors: | Schulman, B.A, Miller, D.J, Calabrese, M.F, Seyedin, S. | | Deposit date: | 2009-09-01 | | Release date: | 2009-10-20 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structures of SPOP-Substrate Complexes: Insights into Molecular Architectures of BTB-Cul3 Ubiquitin Ligases.
Mol.Cell, 36, 2009
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3IVV
 | | Structures of SPOP-Substrate Complexes: Insights into Molecular Architectures of BTB-Cul3 Ubiquitin Ligases: SPOPMATH-PucSBC1_pep1 | | Descriptor: | PucSBC1, Speckle-type POZ protein | | Authors: | Schulman, B.A, Miller, D.J, Calabrese, M.F, Seyedin, S. | | Deposit date: | 2009-09-01 | | Release date: | 2009-10-20 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Structures of SPOP-Substrate Complexes: Insights into Molecular Architectures of BTB-Cul3 Ubiquitin Ligases.
Mol.Cell, 36, 2009
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3IVB
 | | Structures of SPOP-Substrate Complexes: Insights into Architectures of BTB-Cul3 Ubiquitin Ligases: SPOPMATH-MacroH2ASBCpep1 | | Descriptor: | CHLORIDE ION, Core histone macro-H2A.1, Speckle-type POZ protein, ... | | Authors: | Schulman, B.A, Miller, D.J, Calabrese, M.F, Seyedin, S. | | Deposit date: | 2009-08-31 | | Release date: | 2009-10-20 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure 9
To be Published
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