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6V9S
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BU of 6v9s by Molmil
Structure-based development of subtype-selective orexin 1 receptor antagonists
Descriptor: CHOLESTEROL, OLEIC ACID, Orexin receptor type 1,GlgA glycogen synthase chimera, ...
Authors:Hellmann, J, Drabek, M, Yin, J, Huebner, H, Kraus, F, Proell, T, Weikert, D, Kolb, P, Rosenbaum, D.M, Gmeiner, P.
Deposit date:2019-12-16
Release date:2020-07-15
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Structure-based development of a subtype-selective orexin 1 receptor antagonist.
Proc.Natl.Acad.Sci.USA, 117, 2020
4QKX
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BU of 4qkx by Molmil
Structure of beta2 adrenoceptor bound to a covalent agonist and an engineered nanobody
Descriptor: 4-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(2-sulfanylethoxy)phenyl]ethyl}amino)ethyl]benzene-1,2-diol, Beta-2 adrenergic receptor, R9 protein, ...
Authors:Weichert, D, Kruse, A.C, Manglik, A, Hiller, C, Zhang, C, Huebner, H, Kobilka, B.K, Gmeiner, P.
Deposit date:2014-06-10
Release date:2014-07-23
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Covalent agonists for studying G protein-coupled receptor activation.
Proc.Natl.Acad.Sci.USA, 111, 2014
5ZHP
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BU of 5zhp by Molmil
M3 muscarinic acetylcholine receptor in complex with a selective antagonist
Descriptor: (1R,2R,4S,5S,7s)-7-({[4-fluoro-2-(thiophen-2-yl)phenyl]carbamoyl}oxy)-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium, CITRIC ACID, HEXAETHYLENE GLYCOL, ...
Authors:Liu, H, Hofmann, J, Fish, I, Schaake, B, Eitel, K, Bartuschat, A, Kaindl, J, Rampp, H, Banerjee, A, Hubner, H, Clark, M.J, Vincent, S.G, Fisher, J, Heinrich, M, Hirata, K, Liu, X, Sunahara, R.K, Shoichet, B.K, Kobilka, B.K, Gmeiner, P.
Deposit date:2018-03-13
Release date:2018-11-28
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Structure-guided development of selective M3 muscarinic acetylcholine receptor antagonists
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
5C1M
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BU of 5c1m by Molmil
Crystal structure of active mu-opioid receptor bound to the agonist BU72
Descriptor: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2R,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-10-ol, CHOLESTEROL, ...
Authors:Huang, W.J, Manglik, A, Venkatakrishnan, A.J, Laeremans, T, Feinberg, E.N, Sanborn, A.L, Kato, H.E, Livingston, K.E, Thorsen, T.S, Kling, R, Granier, S, Gmeiner, P, Husbands, S.M, Traynor, J.R, Weis, W.I, Steyaert, J, Dror, R.O, Kobilka, B.K.
Deposit date:2015-06-15
Release date:2015-08-05
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Structural insights into mu-opioid receptor activation.
Nature, 524, 2015
3PDS
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BU of 3pds by Molmil
Irreversible Agonist-Beta2 Adrenoceptor Complex
Descriptor: 8-hydroxy-5-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(3-sulfanylpropoxy)phenyl]ethyl}amino)ethyl]quinolin-2(1H)-one, CHOLESTEROL, Fusion protein Beta-2 adrenergic receptor/Lysozyme, ...
Authors:Rosenbaum, D.M, Zhang, C, Lyons, J.A, Holl, R, Aragao, D, Arlow, D.H, Rasmussen, S.G.F, Choi, H.-J, DeVree, B.T, Sunahara, R.K, Chae, P.S, Gellman, S.H, Dror, R.O, Shaw, D.E, Weis, W.I, Caffrey, M, Gmeiner, P, Kobilka, B.K.
Deposit date:2010-10-24
Release date:2011-01-12
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Structure and function of an irreversible agonist-beta(2) adrenoceptor complex
Nature, 469, 2011
3FK7
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BU of 3fk7 by Molmil
Crystal structure of TetR triple mutant (H64K, S135L, S138I) in complex with 4-ddma-atc
Descriptor: (4aS,12aS)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide, MAGNESIUM ION, Tetracycline repressor protein class B from transposon Tn10, ...
Authors:Klieber, M.A, Scholz, O, Lochner, S, Gmeiner, P, Hillen, W, Muller, Y.A.
Deposit date:2008-12-16
Release date:2009-11-03
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Structural origins for selectivity and specificity in an engineered bacterial repressor-inducer pair.
Febs J., 276, 2009
3FK6
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BU of 3fk6 by Molmil
Crystal structure of TetR triple mutant (H64K, S135L, S138I)
Descriptor: Tetracycline repressor protein class B from transposon Tn10, Tetracycline repressor protein class D
Authors:Klieber, M.A, Scholz, O, Lochner, S, Gmeiner, P, Hillen, W, Muller, Y.A.
Deposit date:2008-12-16
Release date:2009-10-27
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural origins for selectivity and specificity in an engineered bacterial repressor-inducer pair.
Febs J., 276, 2009
4MQS
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BU of 4mqs by Molmil
Structure of active human M2 muscarinic acetylcholine receptor bound to the agonist iperoxo
Descriptor: 4-(4,5-dihydro-1,2-oxazol-3-yloxy)-N,N,N-trimethylbut-2-yn-1-aminium, Muscarinic acetylcholine receptor M2, Nanobody 9-8
Authors:Kruse, A.C, Ring, A.M, Manglik, A, Hu, J, Hu, K, Eitel, K, Huebner, H, Pardon, E, Valant, C, Sexton, P.M, Christopoulos, A, Felder, C.C, Gmeiner, P, Steyaert, J, Weis, W.I, Garcia, K.C, Wess, J, Kobilka, B.K.
Deposit date:2013-09-16
Release date:2013-11-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Activation and allosteric modulation of a muscarinic acetylcholine receptor.
Nature, 504, 2013
4MQT
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BU of 4mqt by Molmil
Structure of active human M2 muscarinic acetylcholine receptor bound to the agonist iperoxo and allosteric modulator LY2119620
Descriptor: 3-amino-5-chloro-N-cyclopropyl-4-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]thieno[2,3-b]pyridine-2-carboxamide, 4-(4,5-dihydro-1,2-oxazol-3-yloxy)-N,N,N-trimethylbut-2-yn-1-aminium, Muscarinic acetylcholine receptor M2, ...
Authors:Kruse, A.C, Ring, A.M, Manglik, A, Hu, J, Hu, K, Eitel, K, Huebner, H, Pardon, E, Valant, C, Sexton, P.M, Christopoulos, A, Felder, C.C, Gmeiner, P, Steyaert, J, Weis, W.I, Garcia, K.C, Wess, J, Kobilka, B.K.
Deposit date:2013-09-16
Release date:2013-11-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3.7 Å)
Cite:Activation and allosteric modulation of a muscarinic acetylcholine receptor.
Nature, 504, 2013
7BU7
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BU of 7bu7 by Molmil
Structure of human beta1 adrenergic receptor bound to BI-167107 and nanobody 6B9
Descriptor: (2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 8-[(1R)-2-{[1,1-dimethyl-2-(2-methylphenyl)ethyl]amino}-1-hydroxyethyl]-5-hydroxy-2H-1,4-benzoxazin-3(4H)-one, ...
Authors:Xu, X, Kaindl, J, Clark, M, Hubner, H, Hirata, K, Sunahara, R, Gmeiner, P, Kobilka, B.K, Liu, X.
Deposit date:2020-04-04
Release date:2020-12-02
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Binding pathway determines norepinephrine selectivity for the human beta 1 AR over beta 2 AR.
Cell Res., 31, 2021
7BVQ
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BU of 7bvq by Molmil
Structure of human beta1 adrenergic receptor bound to carazolol
Descriptor: (2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol, (2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate, CHOLESTEROL, ...
Authors:Xu, X, Kaindl, J, Clark, M, Hubner, H, Hirata, K, Sunahara, R, Gmeiner, P, Kobilka, B.K, Liu, X.
Deposit date:2020-04-11
Release date:2020-12-02
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Binding pathway determines norepinephrine selectivity for the human beta 1 AR over beta 2 AR.
Cell Res., 31, 2021
7BU6
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BU of 7bu6 by Molmil
Structure of human beta1 adrenergic receptor bound to norepinephrine and nanobody 6B9
Descriptor: (2S)-2,3-dihydroxypropyl octanoate, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHOLESTEROL, ...
Authors:Xu, X, Kaindl, J, Clark, M, Hubner, H, Hirata, K, Sunahara, R, Gmeiner, P, Kobilka, B.K, Liu, X.
Deposit date:2020-04-04
Release date:2020-12-02
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Binding pathway determines norepinephrine selectivity for the human beta 1 AR over beta 2 AR.
Cell Res., 31, 2021
7BTS
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BU of 7bts by Molmil
Structure of human beta1 adrenergic receptor bound to epinephrine and nanobody 6B9
Descriptor: (2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHOLESTEROL, ...
Authors:Xu, X, Kaindl, J, Clark, M, Hubner, H, Hirata, K, Sunahara, R, Gmeiner, P, Kobilka, B.K, Liu, X.
Deposit date:2020-04-02
Release date:2020-12-02
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.13 Å)
Cite:Binding pathway determines norepinephrine selectivity for the human beta 1 AR over beta 2 AR.
Cell Res., 31, 2021
7XK9
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BU of 7xk9 by Molmil
Structure of human beta2 adrenergic receptor bound to constrained isoproterenol
Descriptor: (5R,6R)-6-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol, Camelid Antibody Fragment, Endolysin,Beta-2 adrenergic receptor, ...
Authors:Xu, X, Shonberg, J, Kaindl, J, Clark, M, Stobel, A, Maul, L, Mayer, D, Hubner, H, Venkatakrishnan, A, Dror, R, Kobilka, B.K, Sunahara, R, Liu, X, Gmeiner, P.
Deposit date:2022-04-19
Release date:2023-04-26
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Constrained catecholamines gain beta 2 AR selectivity through allosteric effects on pocket dynamics.
Nat Commun, 14, 2023
7XKA
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BU of 7xka by Molmil
Structure of human beta2 adrenergic receptor bound to constrained epinephrine
Descriptor: (5R,6R)-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol, Camelid Antibody Fragment, Endolysin,Beta-2 adrenergic receptor, ...
Authors:Xu, X, Shonberg, J, Kaindl, J, Clark, M, Stobel, A, Maul, L, Mayer, D, Hubner, H, Venkatakrishnan, A, Dror, R, Kobilka, B.K, Sunahara, R, Liu, X, Gmeiner, P.
Deposit date:2022-04-19
Release date:2023-04-26
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Constrained catecholamines gain beta 2 AR selectivity through allosteric effects on pocket dynamics.
Nat Commun, 14, 2023
6OBA
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BU of 6oba by Molmil
The beta2 adrenergic receptor bound to a negative allosteric modulator
Descriptor: (2S)-1-[(1-methylethyl)amino]-3-(2-prop-2-en-1-ylphenoxy)propan-2-ol, 6-bromo-N~2~-phenylquinazoline-2,4-diamine, Beta-2 adrenergic receptor,Lysozyme,Beta-2 adrenergic receptor, ...
Authors:Liu, X, Stobel, A, Kaindl, J, Dengler, D, ClarK, M, Mahoney, J, Korczynska, M, Matt, R.A, Hubner, H, Xu, X, Stanek, M, Hirata, K, Shoichet, B, Sunahara, R, Gmeiner, R, Kobilka, B.K.
Deposit date:2019-03-20
Release date:2020-03-25
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:An allosteric modulator binds to a conformational hub in the beta2adrenergic receptor.
Nat.Chem.Biol., 16, 2020
7W6P
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BU of 7w6p by Molmil
Cryo-EM structure of the alpha2A adrenergic receptor GoA signaling complex bound to a G protein biased agonist
Descriptor: Alpha-2A adrenergic receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ...
Authors:Xu, J, Fink, E.A, Shoichet, B.K, Du, Y.
Deposit date:2021-12-02
Release date:2022-09-28
Last modified:2022-10-12
Method:ELECTRON MICROSCOPY (3.47 Å)
Cite:Structure-based discovery of nonopioid analgesics acting through the alpha 2A -adrenergic receptor.
Science, 377, 2022
7W7E
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BU of 7w7e by Molmil
Cryo-EM structure of the alpha2A adrenergic receptor GoA signaling complex bound to a biased agonist
Descriptor: 5-(3-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,3,6-tetrahydropyridine, Alpha-2A adrenergic receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
Authors:Xu, J, Fink, E.A, Shoichet, B.K, Du, Y.
Deposit date:2021-12-04
Release date:2022-09-28
Last modified:2022-10-12
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:Structure-based discovery of nonopioid analgesics acting through the alpha 2A -adrenergic receptor.
Science, 377, 2022
6K41
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BU of 6k41 by Molmil
cryo-EM structure of alpha2BAR-GoA complex
Descriptor: 4-[(1~{S})-1-(2,3-dimethylphenyl)ethyl]-1~{H}-imidazole, Alpha-2A adrenergic receptor,Endolysin,Alpha-2B adrenergic receptor,Alpha-2B adrenergic receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
Authors:Yuan, D, Liu, Z, Wang, H.W, Kobilka, B.K.
Deposit date:2019-05-23
Release date:2020-04-15
Last modified:2020-05-13
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Activation of the alpha2Badrenoceptor by the sedative sympatholytic dexmedetomidine.
Nat.Chem.Biol., 16, 2020
6K42
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BU of 6k42 by Molmil
cryo-EM structure of alpha2BAR-Gi1 complex
Descriptor: 4-[(1~{S})-1-(2,3-dimethylphenyl)ethyl]-1~{H}-imidazole, Alpha-2A adrenergic receptor,Endolysin,Alpha-2B adrenergic receptor,Alpha-2B adrenergic receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
Authors:Yuan, D, Liu, Z, Wang, H.W, Kobilka, B.K.
Deposit date:2019-05-23
Release date:2020-04-15
Last modified:2020-05-13
Method:ELECTRON MICROSCOPY (4.1 Å)
Cite:Activation of the alpha2Badrenoceptor by the sedative sympatholytic dexmedetomidine.
Nat.Chem.Biol., 16, 2020
7SCG
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BU of 7scg by Molmil
FH210 bound Mu Opioid Receptor-Gi Protein Complex
Descriptor: (2E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(naphthalen-1-yl)prop-2-enamide, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ...
Authors:Wang, H, Kobilka, B.
Deposit date:2021-09-28
Release date:2022-04-20
Last modified:2022-07-06
Method:ELECTRON MICROSCOPY (3 Å)
Cite:Structure-Based Evolution of G Protein-Biased mu-Opioid Receptor Agonists.
Angew.Chem.Int.Ed.Engl., 61, 2022
7SBF
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BU of 7sbf by Molmil
PZM21 bound Mu Opioid Receptor-Gi Protein Complex
Descriptor: Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-1, ...
Authors:Huang, W, Qu, Q, Wang, H, Skiniotis, G, Kobilka, B.
Deposit date:2021-09-24
Release date:2022-04-20
Last modified:2022-07-06
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Structure-Based Evolution of G Protein-Biased mu-Opioid Receptor Agonists.
Angew.Chem.Int.Ed.Engl., 61, 2022
7T94
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BU of 7t94 by Molmil
Cryo-EM structure of S1 state ACh-bound M2R-Go signaling complex with a PAM
Descriptor: 3-amino-5-chloro-N-cyclopropyl-4-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]thieno[2,3-b]pyridine-2-carboxamide, ACETYLCHOLINE, Antibody fragment, ...
Authors:Xu, J, Wang, Q, Du, Y, Kobilka, B.K.
Deposit date:2021-12-17
Release date:2023-01-25
Last modified:2024-02-07
Method:ELECTRON MICROSCOPY (3.16 Å)
Cite:Structural and dynamic insights into supra-physiological activation and allosteric modulation of a muscarinic acetylcholine receptor.
Nat Commun, 14, 2023
7T96
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BU of 7t96 by Molmil
Cryo-EM structure of S2 state ACh-bound M2R-Go signaling complex with a PAM
Descriptor: 3-amino-5-chloro-N-cyclopropyl-4-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]thieno[2,3-b]pyridine-2-carboxamide, ACETYLCHOLINE, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
Authors:Xu, J, Wang, Q, Du, Y, Kobilka, B.K.
Deposit date:2021-12-18
Release date:2023-01-25
Last modified:2024-02-07
Method:ELECTRON MICROSCOPY (3.22 Å)
Cite:Structural and dynamic insights into supra-physiological activation and allosteric modulation of a muscarinic acetylcholine receptor.
Nat Commun, 14, 2023
7T8X
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BU of 7t8x by Molmil
Cryo-EM structure of ACh-bound M2R-Go signaling complex in S1 state
Descriptor: ACETYLCHOLINE, Antibody fragment, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
Authors:Xu, J, Wang, Q, Du, Y, Kobilka, B.K.
Deposit date:2021-12-17
Release date:2023-01-25
Last modified:2024-02-07
Method:ELECTRON MICROSCOPY (3.21 Å)
Cite:Structural and dynamic insights into supra-physiological activation and allosteric modulation of a muscarinic acetylcholine receptor.
Nat Commun, 14, 2023

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