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1YNW
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BU of 1ynw by Molmil
Crystal Structure of Vitamin D Receptor and 9-cis Retinoic Acid Receptor DNA-Binding Domains Bound to a DR3 Response Element
Descriptor: 5'-d(*TP*TP*AP*GP*GP*TP*CP*AP*CP*GP*AP*AP*GP*GP*TP*CP*AP*A)-3', 5'-d(*TP*TP*TP*GP*AP*CP*CP*TP*TP*CP*GP*TP*GP*AP*CP*CP*TP*A)-3', Retinoic acid receptor RXR-alpha, ...
Authors:Shaffer, P.L, Gewirth, D.T.
Deposit date:2005-01-25
Release date:2005-02-15
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural analysis of RXR-VDR interactions on DR3 DNA
J.Steroid Biochem.Mol.Biol., 89-90, 2004
1R4I
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BU of 1r4i by Molmil
Crystal Structure of Androgen Receptor DNA-Binding Domain Bound to a Direct Repeat Response Element
Descriptor: 5'-D(*CP*CP*AP*GP*AP*AP*CP*AP*TP*CP*AP*AP*GP*AP*AP*CP*AP*G)-3', 5'-D(*CP*TP*GP*TP*TP*CP*TP*TP*GP*AP*TP*GP*TP*TP*CP*TP*GP*G)-3', Androgen receptor, ...
Authors:Shaffer, P.L, Jivan, A, Dollins, D.E, Claessens, F, Gewirth, D.T.
Deposit date:2003-10-06
Release date:2004-06-29
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Structural basis of androgen receptor binding to selective androgen response elements.
Proc.Natl.Acad.Sci.USA, 101, 2004
3GIA
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BU of 3gia by Molmil
Crystal Structure of ApcT Transporter
Descriptor: BICINE, DECANE, Uncharacterized protein MJ0609
Authors:Shaffer, P.L, Goehring, A.S, Shankaranarayanan, A, Gouaux, E, New York Consortium on Membrane Protein Structure (NYCOMPS)
Deposit date:2009-03-05
Release date:2009-08-18
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Structure and mechanism of a na+-independent amino Acid transporter.
Science, 325, 2009
3GI9
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BU of 3gi9 by Molmil
Crystal Structure of ApcT Transporter Bound to 7F11 Monoclonal Fab Fragment
Descriptor: 7F11 Anti-ApcT Monoclonal Fab Heavy Chain, 7F11 Anti-ApcT Monoclonal Fab Light Chain, Uncharacterized protein MJ0609
Authors:Shaffer, P.L, Goehring, A.S, Shankaranarayanan, A, Gouaux, E, New York Consortium on Membrane Protein Structure (NYCOMPS)
Deposit date:2009-03-05
Release date:2009-08-18
Last modified:2017-06-07
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Structure and mechanism of a na+-independent amino Acid transporter.
Science, 325, 2009
3GI8
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BU of 3gi8 by Molmil
Crystal Structure of ApcT K158A Transporter Bound to 7F11 Monoclonal Fab Fragment
Descriptor: 7F11 Anti-ApcT Monoclonal Fab Heavy Chain, 7F11 Anti-ApcT Monoclonal Fab Light Chain, Uncharacterized protein MJ0609
Authors:Shaffer, P.L, Goehring, A.S, Shankaranarayanan, A, Gouaux, E, New York Consortium on Membrane Protein Structure (NYCOMPS)
Deposit date:2009-03-05
Release date:2009-08-18
Last modified:2021-10-20
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:Structure and mechanism of a na+-independent amino Acid transporter.
Science, 325, 2009
1KB4
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BU of 1kb4 by Molmil
Crystal Structure of VDR DNA-binding Domain Bound to a Canonical Direct Repeat with Three Base Pair Spacer (DR3) Response Element
Descriptor: 5'-D(*CP*AP*CP*AP*GP*GP*TP*CP*AP*CP*GP*AP*AP*GP*GP*TP*CP*A)-3', 5'-D(*TP*GP*AP*CP*CP*TP*TP*CP*GP*TP*GP*AP*CP*CP*TP*GP*TP*G)-3', Vitamin D3 Receptor, ...
Authors:Shaffer, P.L, Gewirth, D.T.
Deposit date:2001-11-05
Release date:2002-05-03
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural basis of VDR-DNA interactions on direct repeat response elements.
EMBO J., 21, 2002
1KB2
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BU of 1kb2 by Molmil
Crystal Structure of VDR DNA-binding Domain Bound to Mouse Osteopontin (SPP) Response Element
Descriptor: 5'-D(*CP*AP*CP*GP*GP*TP*TP*CP*AP*CP*GP*AP*GP*GP*TP*TP*CP*A)-3', 5'-D(*TP*GP*AP*AP*CP*CP*TP*CP*GP*TP*GP*AP*AP*CP*CP*GP*TP*G)-3', Vitamin D3 Receptor, ...
Authors:Shaffer, P.L, Gewirth, D.T.
Deposit date:2001-11-05
Release date:2002-05-03
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural basis of VDR-DNA interactions on direct repeat response elements.
EMBO J., 21, 2002
1KB6
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BU of 1kb6 by Molmil
Crystal Structure of VDR DNA-binding Domain Bound to Rat Osteocalcin (OC) Response Element
Descriptor: 5'-D(*CP*AP*CP*GP*GP*GP*TP*GP*AP*AP*TP*GP*AP*GP*GP*AP*CP*A)-3', 5'-D(*TP*GP*TP*CP*CP*TP*CP*AP*TP*TP*CP*AP*CP*CP*CP*GP*TP*G)-3', Vitamin D3 Receptor, ...
Authors:Shaffer, P.L, Gewirth, D.T.
Deposit date:2001-11-05
Release date:2002-05-03
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural basis of VDR-DNA interactions on direct repeat response elements.
EMBO J., 21, 2002
4X7N
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BU of 4x7n by Molmil
Co-crystal Structure of PERK bound to 4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one inhibitor
Descriptor: 4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one, Eukaryotic translation initiation factor 2-alpha kinase 3,Eukaryotic translation initiation factor 2-alpha kinase 3, L(+)-TARTARIC ACID
Authors:Shaffer, P.L, Long, A.M, Chen, H.
Deposit date:2014-12-09
Release date:2015-01-28
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Discovery of 1H-Pyrazol-3(2H)-ones as Potent and Selective Inhibitors of Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK).
J.Med.Chem., 58, 2015
5CFB
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BU of 5cfb by Molmil
Crystal Structure of Human Glycine Receptor alpha-3 Bound to Strychnine
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Glycine receptor subunit alpha-3,Glycine receptor subunit alpha-3, ...
Authors:Shaffer, P.L, Huang, X, Chen, H.
Deposit date:2015-07-08
Release date:2015-09-30
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.04 Å)
Cite:Crystal structure of human glycine receptor-alpha 3 bound to antagonist strychnine.
Nature, 526, 2015
4X7J
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BU of 4x7j by Molmil
Co-crystal Structure of PERK with 2-amino-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide inhibitor
Descriptor: 2-amino-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide, Eukaryotic translation initiation factor 2-alpha kinase 3,Eukaryotic translation initiation factor 2-alpha kinase 3, L(+)-TARTARIC ACID
Authors:Shaffer, P.L, Long, A.M, Chen, H.
Deposit date:2014-12-09
Release date:2015-01-28
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of 1H-Pyrazol-3(2H)-ones as Potent and Selective Inhibitors of Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK).
J.Med.Chem., 58, 2015
4X7K
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BU of 4x7k by Molmil
Co-crystal Structure of PERK bound to 4-{2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one inhibitor
Descriptor: 4-{2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one, Eukaryotic translation initiation factor 2-alpha kinase 3,Eukaryotic translation initiation factor 2-alpha kinase 3, GLYCEROL, ...
Authors:Shaffer, P.L, Long, A.M, Chen, H.
Deposit date:2014-12-09
Release date:2015-01-28
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of 1H-Pyrazol-3(2H)-ones as Potent and Selective Inhibitors of Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK).
J.Med.Chem., 58, 2015
4X7O
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BU of 4x7o by Molmil
Co-crystal Structure of PERK bound to 1-[5-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone inhibitor
Descriptor: 1-[5-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone, Eukaryotic translation initiation factor 2-alpha kinase 3,Eukaryotic translation initiation factor 2-alpha kinase 3
Authors:Shaffer, P.L, Long, A.M, Chen, H.
Deposit date:2014-12-09
Release date:2015-01-28
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Discovery of 1H-Pyrazol-3(2H)-ones as Potent and Selective Inhibitors of Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK).
J.Med.Chem., 58, 2015
4X7H
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BU of 4x7h by Molmil
Co-crystal Structure of PERK bound to N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxamide inhibitor
Descriptor: Eukaryotic translation initiation factor 2-alpha kinase 3,Eukaryotic translation initiation factor 2-alpha kinase 3, N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxamide, SULFATE ION
Authors:Shaffer, P.L, Bellon, S.F, Long, A.M, Chen, H.
Deposit date:2014-12-09
Release date:2015-02-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of 1H-Pyrazol-3(2H)-ones as Potent and Selective Inhibitors of Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK).
J.Med.Chem., 58, 2015
4X7L
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BU of 4x7l by Molmil
Co-crystal Structure of PERK bound to 4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one inhibitor
Descriptor: 4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one, Eukaryotic translation initiation factor 2-alpha kinase 3,Eukaryotic translation initiation factor 2-alpha kinase 3, GLYCEROL, ...
Authors:Shaffer, P.L, Long, A.M, Chen, H.
Deposit date:2014-12-09
Release date:2015-01-28
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of 1H-Pyrazol-3(2H)-ones as Potent and Selective Inhibitors of Protein Kinase R-like Endoplasmic Reticulum Kinase (PERK).
J.Med.Chem., 58, 2015
8EYO
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BU of 8eyo by Molmil
Crystal Structure of Human Mitochondrial NADP+ Malic Enzyme 3 with NADP bound
Descriptor: CITRIC ACID, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, NADP-dependent malic enzyme, ...
Authors:Shaffer, P.L, Grell, T.A.J, Mason, M, Thompson, A.A, Riley, D, Wagner, M.V, Steele, R, Ortiz-Meoz, R, Wadia, J, Sharma, S, Yu, X.
Deposit date:2022-10-28
Release date:2023-02-08
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:Integrative structural and functional analysis of human malic enzyme 3: A potential therapeutic target for pancreatic cancer.
Heliyon, 8, 2022
8EYN
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BU of 8eyn by Molmil
Crystal Structure of Human Mitochondrial NADP+ Malic Enzyme 3 in Apo Form
Descriptor: CITRIC ACID, NADP-dependent malic enzyme, mitochondrial
Authors:Shaffer, P.L, Grell, T.A.J, Mason, M, Thompson, A.A, Riley, D, Wagner, M.V, Steele, R, Ortiz-Meoz, R, Wadia, J, Sharma, S, Yu, X.
Deposit date:2022-10-28
Release date:2023-02-08
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Integrative structural and functional analysis of human malic enzyme 3: A potential therapeutic target for pancreatic cancer.
Heliyon, 8, 2022
4FHJ
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BU of 4fhj by Molmil
Crystal Structure of PI3K-gamma in Complex with Imidazopyridine 2
Descriptor: 3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
Authors:Shaffer, P.L, Tang, J, Yakowec, P.
Deposit date:2012-06-06
Release date:2012-07-18
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery and optimization of potent and selective imidazopyridine and imidazopyridazine mTOR inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
4FHK
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BU of 4fhk by Molmil
Crystal Structure of PI3K-gamma in Complex with Imidazopyridazine 19e
Descriptor: 3-[2-methyl-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-N-(1H-pyrazol-3-yl)imidazo[1,2-b]pyridazin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
Authors:Shaffer, P.L, Tang, J, Yakowec, P.
Deposit date:2012-06-06
Release date:2013-04-10
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Discovery and optimization of potent and selective imidazopyridine and imidazopyridazine mTOR inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
5TIO
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BU of 5tio by Molmil
Crystal Structure of Human Glycine Receptor alpha-3 Bound to AM-3607
Descriptor: (3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCINE, ...
Authors:Shaffer, P.L, Huang, X, Chen, H.
Deposit date:2016-10-03
Release date:2017-01-18
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.25 Å)
Cite:Crystal Structures of Human GlyRa3 Bound to a Novel Class of Potentiators with Efficacy in a Mouse Model of Neuropathic Pain
To Be Published
5TIN
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BU of 5tin by Molmil
Crystal Structure of Human Glycine Receptor alpha-3 Mutant N38Q Bound to AM-3607
Descriptor: (3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one, CHLORIDE ION, GLYCINE, ...
Authors:Shaffer, P.L, Huang, X, Chen, H.
Deposit date:2016-10-03
Release date:2017-01-18
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:Crystal Structures of Human GlyRa3 Bound to a Novel Class of Potentiators with Efficacy in a Mouse Model of Neuropathic Pain
To Be Published
5VDI
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BU of 5vdi by Molmil
Crystal Structure of Human Glycine Receptor alpha-3 Mutant N38Q Bound to AM-3607, Glycine, and Ivermectin
Descriptor: (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside, (3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one, GLYCINE, ...
Authors:Shaffer, P.L, Huang, X, Chen, H.
Deposit date:2017-04-03
Release date:2017-05-24
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Crystal Structures of Human GlyR alpha 3 Bound to Ivermectin.
Structure, 25, 2017
5VDH
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BU of 5vdh by Molmil
Crystal Structure of Human Glycine Receptor alpha-3 Bound to AM-3607, Glycine, and Ivermectin
Descriptor: (2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside, (3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Shaffer, P.L, Huang, X, Chen, H.
Deposit date:2017-04-03
Release date:2017-05-24
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Crystal Structures of Human GlyR alpha 3 Bound to Ivermectin.
Structure, 25, 2017
8TXY
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BU of 8txy by Molmil
X-ray crystal structure of JRD-SIK1/2i-3 bound to a MARK2-SIK2 chimera
Descriptor: DI(HYDROXYETHYL)ETHER, N-[(5P,8R)-5-(2-cyano-5-{[(3R)-1-methylpyrrolidin-3-yl]methoxy}pyridin-4-yl)pyrazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide, SULFATE ION, ...
Authors:Raymond, D.D, Lemke, C.T, Shaffer, P.L, Collins, B, Steele, R, Seierstad, M.
Deposit date:2023-08-24
Release date:2024-01-10
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Identification of highly selective SIK1/2 inhibitors that modulate innate immune activation and suppress intestinal inflammation.
Proc.Natl.Acad.Sci.USA, 121, 2024
1TBW
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BU of 1tbw by Molmil
Ligand Induced Conformational Shift in the N-terminal Domain of GRP94, Open Conformation
Descriptor: ADENOSINE MONOPHOSPHATE, Endoplasmin, MAGNESIUM ION, ...
Authors:Gewirth, D.T, Immormino, R.M, Dollins, D.E, Shaffer, P.L, Walker, M.A, Soldano, K.L.
Deposit date:2004-05-20
Release date:2004-08-24
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Ligand-induced Conformational Shift in the N-terminal Domain of GRP94, an Hsp90 Chaperone.
J.Biol.Chem., 279, 2004

 

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