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3CIQ
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BU of 3ciq by Molmil
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
6W74
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BU of 6w74 by Molmil
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
6W7O
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BU of 6w7o by Molmil
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
6W8I
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BU of 6w8i by Molmil
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
3RTR
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BU of 3rtr by Molmil
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
4QFG
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BU of 4qfg by Molmil
Structure of AMPK in complex with STAUROSPORINE inhibitor and in the absence of a synthetic 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:2014-05-20
Release date:2014-08-06
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (3.46 Å)
Cite:Structural Basis for AMPK Activation: Natural and Synthetic Ligands Regulate Kinase Activity from Opposite Poles by Different Molecular Mechanisms.
Structure, 22, 2014
4QFR
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BU of 4qfr by Molmil
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
4QFS
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BU of 4qfs by Molmil
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:2017-11-22
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
5T5T
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BU of 5t5t by Molmil
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
5UFU
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BU of 5ufu by Molmil
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
4O1V
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BU of 4o1v by Molmil
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
6E4T
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BU of 6e4t by Molmil
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
6E4U
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BU of 6e4u by Molmil
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
6E4W
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BU of 6e4w by Molmil
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:2018-09-05
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
8DSF
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BU of 8dsf by Molmil
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:2023-10-25
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:A covalent BTK ternary complex compatible with targeted protein degradation
Nat Commun, 14, 2023
8DSO
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BU of 8dso by Molmil
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:2023-10-25
Method:X-RAY DIFFRACTION (2.334 Å)
Cite:A covalent BTK ternary complex compatible with targeted protein degradation
Nat Commun, 14, 2023
3MYZ
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BU of 3myz by Molmil
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
3MZT
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BU of 3mzt by Molmil
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
3IVQ
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BU of 3ivq by Molmil
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
3IVV
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BU of 3ivv by Molmil
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
3IVB
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BU of 3ivb by Molmil
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
5KQ5
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BU of 5kq5 by Molmil
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:2023-10-04
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
3HQM
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BU of 3hqm by Molmil
Structures of SPOP-Substrate Complexes: Insights into Molecular Architectures of BTB-Cul3 Ubiquitin Ligases: SPOPMATHx-CiSBC2
Descriptor: Protein cubitus interruptus, SULFATE ION, Speckle-type POZ protein
Authors:Zhuang, M, Schulman, B.A.
Deposit date:2009-06-07
Release date:2009-10-20
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Structures of SPOP-substrate complexes: insights into molecular architectures of BTB-Cul3 ubiquitin ligases.
Mol.Cell, 36, 2009
3HQL
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BU of 3hql by Molmil
Structures of SPOP-Substrate Complexes: Insights into Molecular Architectures of BTB-Cul3 Ubiquitin Ligases:SPOPMATHx-PucSBC1_pep2
Descriptor: Puckered, SULFATE ION, Speckle-type POZ protein
Authors:Zhuang, M, Schulman, B.A.
Deposit date:2009-06-07
Release date:2009-10-20
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Structures of SPOP-substrate complexes: insights into molecular architectures of BTB-Cul3 ubiquitin ligases.
Mol.Cell, 36, 2009
3HU6
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BU of 3hu6 by Molmil
Structures of SPOP-Substrate Complexes: Insights into Molecular Architectures of BTB-Cul3 Ubiquitin Ligases: SPOPMATHx/BTB/3-box-PucSBC1
Descriptor: Puckered, Speckle-type POZ protein
Authors:Zhuang, M, Schulman, B.A.
Deposit date:2009-06-13
Release date:2009-10-20
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structures of SPOP-substrate complexes: insights into molecular architectures of BTB-Cul3 ubiquitin ligases.
Mol.Cell, 36, 2009

 

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