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2XSE
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BU of 2xse by Molmil
The structural basis for recognition of J-base containing DNA by a novel DNA-binding domain in JBP1
Descriptor: GLYCEROL, NITRATE ION, THYMINE DIOXYGENASE JBP1
Authors:Heidebrecht, T, Christodoulou, E, Chalmers, M.J, Jan, S, ter Riete, B, Grover, R.K, Joosten, R.P, Littler, D, vanLuenen, H, Griffin, P.R, Wentworth, P, Borst, P, Perrakis, A.
Deposit date:2010-09-28
Release date:2011-03-30
Last modified:2011-08-03
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The Structural Basis for Recognition of Base J Containing DNA by a Novel DNA Binding Domain in Jbp1.
Nucleic Acids Res., 39, 2011
4R2U
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BU of 4r2u by Molmil
Crystal Structure of PPARgamma in complex with SR1664
Descriptor: 4'-[(2,3-dimethyl-5-{[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid, Peroxisome proliferator-activated receptor gamma
Authors:Marciano, D.P, Kamenecka, T, Griffin, P.R, Bruning, J.B.
Deposit date:2014-08-13
Release date:2015-07-01
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Pharmacological repression of PPAR gamma promotes osteogenesis.
Nat Commun, 6, 2015
4R06
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BU of 4r06 by Molmil
Crystal Structure of SR2067 bound to PPARgamma
Descriptor: 1-(naphthalen-1-ylsulfonyl)-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide, Peroxisome proliferator-activated receptor gamma, SULFATE ION
Authors:Marrewijk, L, Kamenecka, T, Griffin, P.R, Bruning, J.B.
Deposit date:2014-07-30
Release date:2016-01-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:SR2067 Reveals a Unique Kinetic and Structural Signature for PPAR gamma Partial Agonism.
Acs Chem.Biol., 11, 2016
4R6S
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BU of 4r6s by Molmil
Crystal structure of PPARgammma in complex with SR1663
Descriptor: 4'-[(2,3-dimethyl-5-{[(1R)-1-(4-nitrophenyl)ethyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid, Peroxisome proliferator-activated receptor gamma
Authors:Marciano, D.P, Griffin, P.R, Bruning, J.B.
Deposit date:2014-08-26
Release date:2015-07-01
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.301 Å)
Cite:Pharmacological repression of PPAR gamma promotes osteogenesis.
Nat Commun, 6, 2015
5KCW
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BU of 5kcw by Molmil
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-trifluoroethyl OBHS-N derivative
Descriptor: (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-phenyl-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, NCOA2
Authors:Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Dharmarajan, V, Goswami, D, Kastrati, I, Novick, S, Nowak, J, Zhou, H.B, Boonmuen, N, Zhao, Y, Min, J, Frasor, J, Katzenellenbogen, B.S, Griffin, P.R, Katzenellenbogen, J.A, Nettles, K.W.
Deposit date:2016-06-07
Release date:2016-11-16
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.905 Å)
Cite:Full antagonism of the estrogen receptor without a prototypical ligand side chain.
Nat. Chem. Biol., 13, 2017
5KD9
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BU of 5kd9 by Molmil
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-trifluoroethyl 4-chlorobenzyl OBHS-N derivative
Descriptor: (1S,2R,4S)-N-(4-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-N-(2,2,2-trifluoroethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, NCOA2
Authors:Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Dharmarajan, V, Goswami, D, Kastrati, I, Novick, S, Nowak, J, Zhou, H.B, Boonmuen, N, Zhao, Y, Min, J, Frasor, J, Katzenellenbogen, B.S, Griffin, P.R, Katzenellenbogen, J.A, Nettles, K.W.
Deposit date:2016-06-07
Release date:2016-11-16
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Full antagonism of the estrogen receptor without a prototypical ligand side chain.
Nat. Chem. Biol., 13, 2017
4ZO1
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BU of 4zo1 by Molmil
Crystal Structure of the T3-bound TR-beta Ligand-binding Domain in complex with RXR-alpha
Descriptor: 3,5,3'TRIIODOTHYRONINE, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha, ...
Authors:Bruning, J.B, Kojetin, D.J, Matta-Camacho, E, Hughes, T.S, Srinivasan, S, Nwachukwu, J.C, Cavett, V, Nowak, J, Chalmers, M.J, Marciano, D.P, Kamenecka, T.M, Rance, M, Shulman, A.I, Mangelsdorf, D.J, Griffin, P.R, Nettles, K.W.
Deposit date:2015-05-05
Release date:2015-09-02
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (3.221 Å)
Cite:Structural mechanism for signal transduction in RXR nuclear receptor heterodimers.
Nat Commun, 6, 2015
4ZWJ
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BU of 4zwj by Molmil
Crystal structure of rhodopsin bound to arrestin by femtosecond X-ray laser
Descriptor: Chimera protein of human Rhodopsin, mouse S-arrestin, and T4 Endolysin
Authors:Kang, Y, Zhou, X.E, Gao, X, He, Y, Liu, W, Ishchenko, A, Barty, A, White, T.A, Yefanov, O, Han, G.W, Xu, Q, de Waal, P.W, Ke, J, Tan, M.H.E, Zhang, C, Moeller, A, West, G.M, Pascal, B, Eps, N.V, Caro, L.N, Vishnivetskiy, S.A, Lee, R.J, Suino-Powell, K.M, Gu, X, Pal, K, Ma, J, Zhi, X, Boutet, S, Williams, G.J, Messerschmidt, M, Gati, C, Zatsepin, N.A, Wang, D, James, D, Basu, S, Roy-Chowdhury, S, Conrad, C, Coe, J, Liu, H, Lisova, S, Kupitz, C, Grotjohann, I, Fromme, R, Jiang, Y, Tan, M, Yang, H, Li, J, Wang, M, Zheng, Z, Li, D, Howe, N, Zhao, Y, Standfuss, J, Diederichs, K, Dong, Y, Potter, C.S, Carragher, B, Caffrey, M, Jiang, H, Chapman, H.N, Spence, J.C.H, Fromme, P, Weierstall, U, Ernst, O.P, Katritch, V, Gurevich, V.V, Griffin, P.R, Hubbell, W.L, Stevens, R.C, Cherezov, V, Melcher, K, Xu, H.E, GPCR Network (GPCR)
Deposit date:2015-05-19
Release date:2015-07-29
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3.302 Å)
Cite:Crystal structure of rhodopsin bound to arrestin by femtosecond X-ray laser.
Nature, 523, 2015
7M74
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BU of 7m74 by Molmil
ATP-bound AMP-activated protein kinase
Descriptor: 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-2, 5'-AMP-activated protein kinase subunit gamma-1, ...
Authors:Yan, Y, Mukherjee, S, Harikumar, K.G, Strutzenberg, T, Zhou, X.E, Powell, S.K, Xu, T, Sheldon, R, Lamp, J, Brunzelle, J.S, Radziwon, K, Ellis, A, Novick, S.J, Vega, I.E, Jones, R, Miller, L.J, Xu, H.E, Griffin, P.R, Kossiakoff, A.A, Melcher, K.
Deposit date:2021-03-26
Release date:2021-12-15
Last modified:2021-12-22
Method:ELECTRON MICROSCOPY (3.93 Å)
Cite:Structure of an AMPK complex in an inactive, ATP-bound state.
Science, 373, 2021
5V57
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BU of 5v57 by Molmil
3.0A SYN structure of the multi-domain human smoothened receptor in complex with TC114
Descriptor: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, FLAVIN MONONUCLEOTIDE, N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-nitro-2-(trifluoromethyl)benzamide, ...
Authors:Zhang, X, Zhao, F, Wu, Y, Yang, J, Han, G.W, Zhao, S, Ishchenko, A, Ye, L, Lin, X, Ding, K, Dharmarajan, V, Griffin, P.R, Gati, C, Nelson, G, Hunter, M.S, Hanson, M.A, Cherezov, V, Stevens, R.C, Tan, W, Tao, H, Xu, F.
Deposit date:2017-03-13
Release date:2017-05-24
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (3 Å)
Cite:Crystal structure of a multi-domain human smoothened receptor in complex with a super stabilizing ligand.
Nat Commun, 8, 2017
5V56
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BU of 5v56 by Molmil
2.9A XFEL structure of the multi-domain human smoothened receptor (with E194M mutation) in complex with TC114
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, FLAVIN MONONUCLEOTIDE, N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-nitro-2-(trifluoromethyl)benzamide, ...
Authors:Zhang, X, Zhao, F, Wu, Y, Yang, J, Han, G.W, Zhao, S, Ishchenko, A, Ye, L, Lin, X, Ding, K, Dharmarajan, V, Griffin, P.R, Gati, C, Nelson, G, Hunter, M.S, Hanson, M.A, Cherezov, V, Stevens, R.C, Tan, W, Tao, H, Xu, F.
Deposit date:2017-03-13
Release date:2017-05-24
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Crystal structure of a multi-domain human smoothened receptor in complex with a super stabilizing ligand.
Nat Commun, 8, 2017
5W0P
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BU of 5w0p by Molmil
Crystal structure of rhodopsin bound to visual arrestin determined by X-ray free electron laser
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Endolysin,Rhodopsin,S-arrestin
Authors:Zhou, X.E, He, Y, de Waal, P.W, Gao, X, Kang, Y, Van Eps, N, Yin, Y, Pal, K, Goswami, D, White, T.A, Barty, A, Latorraca, N.R, Chapman, H.N, Hubbell, W.L, Dror, R.O, Stevens, R.C, Cherezov, V, Gurevich, V.V, Griffin, P.R, Ernst, O.P, Melcher, K, Xu, H.E.
Deposit date:2017-05-31
Release date:2017-08-09
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.013 Å)
Cite:Identification of Phosphorylation Codes for Arrestin Recruitment by G Protein-Coupled Receptors.
Cell, 170, 2017
6NWS
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BU of 6nws by Molmil
RORgamma Ligand Binding Domain
Descriptor: 2-chloro-6-fluoro-N-(1-{[3-(trifluoromethyl)phenyl]sulfonyl}-2,3-dihydro-1H-indol-6-yl)benzamide, Nuclear receptor ROR-gamma
Authors:Strutzenberg, T.S, Park, H.J, Griffin, P.R.
Deposit date:2019-02-07
Release date:2019-07-10
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.44 Å)
Cite:HDX-MS reveals structural determinants for ROR gamma hyperactivation by synthetic agonists.
Elife, 8, 2019
6NWU
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BU of 6nwu by Molmil
RORgamma Ligand Binding Domain
Descriptor: 6-[(3,5-dichloropyridin-4-yl)methoxy]-1-{[3-(trifluoromethyl)phenyl]sulfonyl}-2,3-dihydro-1H-indole, Nuclear receptor ROR-gamma
Authors:Strutzenberg, T.S, Park, H, Griffin, P.R.
Deposit date:2019-02-07
Release date:2019-07-10
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:HDX-MS reveals structural determinants for ROR gamma hyperactivation by synthetic agonists.
Elife, 8, 2019
6NWT
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BU of 6nwt by Molmil
RORgamma Ligand Binding Domain
Descriptor: 1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4'-({4-[(pyridin-4-yl)methyl]piperazin-1-yl}methyl)[1,1'-biphenyl]-4-yl]propan-2-ol, Nuclear receptor ROR-gamma
Authors:Strutzenberg, T.S, Park, H, Griffin, P.R.
Deposit date:2019-02-07
Release date:2019-07-10
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:HDX-MS reveals structural determinants for ROR gamma hyperactivation by synthetic agonists.
Elife, 8, 2019
6C9J
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BU of 6c9j by Molmil
AMP-activated protein kinase bound to pharmacological activator R734
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:Yan, Y, Zhou, X.E, Novick, S, Shaw, S.J, Li, Y, Brunzelle, J.S, Hitoshi, Y, Griffin, P.R, Xu, H.E, Melcher, K.
Deposit date:2018-01-26
Release date:2018-11-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.05 Å)
Cite:Structures of AMP-activated protein kinase bound to novel pharmacological activators in phosphorylated, non-phosphorylated, and nucleotide-free states.
J. Biol. Chem., 294, 2019
6C9G
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BU of 6c9g by Molmil
AMP-activated protein kinase bound to pharmacological activator R739
Descriptor: 5'-AMP-activated protein kinase catalytic subunit alpha-1,5'-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:Yan, Y, Zhou, X.E, Novick, S, Shaw, S.J, Li, Y, Hitoshi, Y, Brunzelle, J.S, Griffin, P.R, Xu, H.E, Melcher, K.
Deposit date:2018-01-26
Release date:2018-11-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structures of AMP-activated protein kinase bound to novel pharmacological activators in phosphorylated, non-phosphorylated, and nucleotide-free states.
J. Biol. Chem., 294, 2019
6C9F
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BU of 6c9f by Molmil
AMP-activated protein kinase bound to pharmacological activator R734
Descriptor: 5'-AMP-activated protein kinase catalytic subunit alpha-1,5'-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:Yan, Y, Zhou, X.E, Novick, S, Shaw, S.J, Li, Y, Hitoshi, Y, Brunzelle, J.S, Griffin, P.R, Xu, H.E, Melcher, K.
Deposit date:2018-01-26
Release date:2018-11-28
Last modified:2019-12-25
Method:X-RAY DIFFRACTION (2.924 Å)
Cite:Structures of AMP-activated protein kinase bound to novel pharmacological activators in phosphorylated, non-phosphorylated, and nucleotide-free states.
J. Biol. Chem., 294, 2019
6C5T
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BU of 6c5t by Molmil
PPARg LBD bound to SR11023
Descriptor: 2-{4-[(5-{[(1R)-1-(3-cyclopropylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenyl}-2-methylpropanoic acid, Peroxisome proliferator-activated receptor gamma
Authors:Bruning, J.B, Frkic, R.L, Griffin, P.R.
Deposit date:2018-01-16
Release date:2018-08-01
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:PPAR gamma in Complex with an Antagonist and Inverse Agonist: a Tumble and Trap Mechanism of the Activation Helix.
iScience, 5, 2018
6C9H
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BU of 6c9h by Molmil
non-phosphorylated AMP-activated protein kinase bound to pharmacological activator R734
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:Yan, Y, Zhou, X.E, Novick, S, Shaw, S.J, Li, Y, Hitoshi, Y, Brunzelle, J.S, Griffin, P.R, Xu, H.E, Melcher, K.
Deposit date:2018-01-26
Release date:2018-11-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structures of AMP-activated protein kinase bound to novel pharmacological activators in phosphorylated, non-phosphorylated, and nucleotide-free states.
J. Biol. Chem., 294, 2019
4PP6
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BU of 4pp6 by Molmil
Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Resveratrol
Descriptor: Estrogen receptor, Nuclear receptor coactivator 2, RESVERATROL
Authors:Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Parent, A.A, Hughes, T.S, Pollock, J.A, Gjyshi, O, Cavett, V, Nowak, J, Garcia-Ordonez, R.D, Houtman, R, Griffin, P.R, Kojetin, D.J, Katzenellenbogen, J.A, Conkright, M.D, Nettles, K.W.
Deposit date:2014-02-26
Release date:2014-05-07
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.201 Å)
Cite:Resveratrol modulates the inflammatory response via an estrogen receptor-signal integration network.
Elife, 3, 2014
4PPS
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BU of 4pps by Molmil
Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with an A-CD ring estrogen derivative
Descriptor: (1S,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol, Estrogen receptor, Nuclear receptor coactivator 2
Authors:Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Parent, A.A, Hughes, T.S, Pollock, J.A, Gjyshi, O, Cavett, V, Nowak, J, Garcia-Ordonez, R.D, Houtman, R, Griffin, P.R, Kojetin, D.J, Katzenellenbogen, J.A, Conkright, M.D, Nettles, K.W.
Deposit date:2014-02-27
Release date:2014-05-07
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.929 Å)
Cite:Resveratrol modulates the inflammatory response via an estrogen receptor-signal integration network.
Elife, 3, 2014
4PPP
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BU of 4ppp by Molmil
Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with Fluoro-Resveratrol
Descriptor: 5-[(E)-2-(3-fluoro-4-hydroxyphenyl)ethenyl]benzene-1,3-diol, Estrogen receptor, Nuclear receptor coactivator 2
Authors:Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Parent, A.A, Hughes, T.S, Pollock, J.A, Gjyshi, O, Cavett, V, Nowak, J, Garcia-Ordonez, R.D, Houtman, R, Griffin, P.R, Kojetin, D.J, Katzenellenbogen, J.A, Conkright, M.D, Nettles, K.W.
Deposit date:2014-02-27
Release date:2014-05-07
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.686 Å)
Cite:Resveratrol modulates the inflammatory response via an estrogen receptor-signal integration network.
Elife, 3, 2014
5KCE
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BU of 5kce by Molmil
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-methyl, 2-chlorobenzyl OBHS-N derivative
Descriptor: (1S,2R,4S)-N-(2-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-N-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, Nuclear receptor coactivator 2
Authors:Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Dharmarajan, V, Goswami, D, Kastrati, I, Novick, S, Nowak, J, Zhou, H.B, Boonmuen, N, Zhao, Y, Min, J, Frasor, J, Katzenellenbogen, B.S, Griffin, P.R, Katzenellenbogen, J.A, Nettles, K.W.
Deposit date:2016-06-06
Release date:2016-11-16
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.847 Å)
Cite:Full antagonism of the estrogen receptor without a prototypical ligand side chain.
Nat. Chem. Biol., 13, 2017
5KCU
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Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with an N-ethyl, alpha-naphthyl OBHS-N derivative
Descriptor: (1S,2R,4S)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(naphthalen-2-yl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, NCOA2
Authors:Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Dharmarajan, V, Goswami, D, Kastrati, I, Novick, S, Nowak, J, Zhou, H.B, Boonmuen, N, Zhao, Y, Min, J, Frasor, J, Katzenellenbogen, B.S, Griffin, P.R, Katzenellenbogen, J.A, Nettles, K.W.
Deposit date:2016-06-07
Release date:2016-11-16
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Full antagonism of the estrogen receptor without a prototypical ligand side chain.
Nat. Chem. Biol., 13, 2017

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