6UO7
 
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1VAG
 | | Neuronal nitric oxide synthase oxygenase domain complexed with the inhibitor AR-R17477 | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, N-(4-{2-[(3-CHLOROBENZYL)AMINO]ETHYL}PHENYL)THIOPHENE-2-CARBOXIMIDAMIDE, Nitric-oxide synthase, ... | | Authors: | Fedorov, R, Vasan, R, Ghosh, D.K, Schlichting, I. | | Deposit date: | 2004-02-16 | | Release date: | 2004-06-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structures of nitric oxide synthase isoforms complexed with the inhibitor AR-R17477 suggest a rational basis for specificity and inhibitor design
Proc.Natl.Acad.Sci.USA, 101, 2004
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1VAF
 | | Inducible nitric oxide synthase oxygenase domain complexed with the inhibitor AR-R17477 | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, N-(4-{2-[(3-CHLOROBENZYL)AMINO]ETHYL}PHENYL)THIOPHENE-2-CARBOXIMIDAMIDE, Nitric oxide synthase, ... | | Authors: | Fedorov, R, Vasan, R, Ghosh, D.K, Schlichting, I. | | Deposit date: | 2004-02-16 | | Release date: | 2004-06-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structures of nitric oxide synthase isoforms complexed with the inhibitor AR-R17477 suggest a rational basis for specificity and inhibitor design
Proc.Natl.Acad.Sci.USA, 101, 2004
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7AXO
 | | Structure of SARS-CoV-2 Main Protease bound to AR-42. | | Descriptor: | 3C-like proteinase, AR-42, DIMETHYL SULFOXIDE | | Authors: | Ewert, W, Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | Deposit date: | 2020-11-10 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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1CYZ
 | | NMR STRUCTURE OF THE GAACTGGTTC/TRI-IMIDAZOLE POLYAMIDE COMPLEX | | Descriptor: | (2-{[4-({4-[(4-FORMYLAMINO-1-METHYL-1H-IMIDAZOLE-2-CARBONYL)-AMINO]-1-METHYL-1H-IMIDAZOLE-2-CARBONYL}-AMINO)-1-METHYL-1 H-IMIDAZOLE-2-CARBONYL]-AMINO}-ETHYL)-DIMETHYL-AMMONIUM, 5'-D(*GP*AP*AP*CP*TP*GP*GP*TP*TP*C)-3' | | Authors: | Yang, X.-L, Hubbard IV, R.B, Lee, M, Tao, Z.-F, Sugiyama, H, Wang, A.H.-J. | | Deposit date: | 1999-08-31 | | Release date: | 1999-09-14 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Imidazole-imidazole pair as a minor groove recognition motif for T:G mismatched base pairs
Nucleic Acids Res., 27, 1999
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1GS4
 | | Structural basis for the glucocorticoid response in a mutant human androgen receptor (ARccr) derived from an androgen-independent prostate cancer | | Descriptor: | 9ALPHA-FLUOROCORTISOL, ANDROGEN RECEPTOR, PHOSPHATE ION | | Authors: | Matias, P.M, Carrondo, M.A, Coelho, R, Thomaz, M, Zhao, X.-Y, Wegg, A, Crusius, K, Egner, U, Donner, P. | | Deposit date: | 2001-12-27 | | Release date: | 2003-01-16 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural Basis for the Glucocorticoid Response in a Mutant Human Androgen Receptor (Ar(Ccr)) Derived from an Androgen-Independent Prostate Cancer
J.Med.Chem., 45, 2002
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1Q5K
 | | crystal structure of Glycogen synthase kinase 3 in complexed with inhibitor | | Descriptor: | Glycogen synthase kinase-3 beta, N-(4-METHOXYBENZYL)-N'-(5-NITRO-1,3-THIAZOL-2-YL)UREA | | Authors: | Bhat, R, Xue, Y, Berg, S, Hellberg, S, Ormo, M, Nilsson, Y, Radesater, A.C, Jerning, E, Markgren, P.O, Borgegard, T, Nylof, M, Gimenez-Cassina, A, Hernandez, F, Lucas, J.J, Diaz-Mido, J, Avila, J. | | Deposit date: | 2003-08-08 | | Release date: | 2004-08-10 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structural insights and biological effects of glycogen synthase kinase 3-specific inhibitor AR-A014418.
J.Biol.Chem., 278, 2003
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8VWE
 | | HIV-1 neutralizing antibody D5_AR bound to HIV-1 gp41 coiled-coil pocket IQN17 | | Descriptor: | Neutralizing antibody D5_AR Heavy Chain, Neutralizing antibody D5_AR Light Chain, Transmembrane protein gp41 IQN17 peptide | | Authors: | Filsinger Interrante, M.V, Tang, S, Fernandez, D, Kim, P.S. | | Deposit date: | 2024-02-01 | | Release date: | 2025-07-02 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Utilizing Machine Learning to Improve Neutralization Potency of an HIV-1 Antibody Targeting the gp41 N-Heptad Repeat.
Acs Chem.Biol., 2025
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7BU7
 | | 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: | 2024-11-20 | | 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
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6UO3
 | | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 1 (CD1) complexed with AR-42 | | Descriptor: | 1,2-ETHANEDIOL, AR-42, HDAC6, ... | | Authors: | Osko, J.D, Christianson, D.W. | | Deposit date: | 2019-10-14 | | Release date: | 2019-12-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.09000123 Å) | | Cite: | Structural Basis of Catalysis and Inhibition of HDAC6 CD1, the Enigmatic Catalytic Domain of Histone Deacetylase 6.
Biochemistry, 58, 2019
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6UO5
 | | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 1 (CD1) Y363F mutant complexed with AR-42 | | Descriptor: | 1,2-ETHANEDIOL, AR-42, Histone deacetylase 6, ... | | Authors: | Osko, J.D, Christianson, D.W. | | Deposit date: | 2019-10-14 | | Release date: | 2019-12-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.43934226 Å) | | Cite: | Structural Basis of Catalysis and Inhibition of HDAC6 CD1, the Enigmatic Catalytic Domain of Histone Deacetylase 6.
Biochemistry, 58, 2019
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7XKA
 | | 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: | 2024-10-23 | | 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
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7XK9
 | | 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: | 2024-11-13 | | 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
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2BKK
 | | Crystal structure of Aminoglycoside Phosphotransferase APH(3')-IIIa in complex with the inhibitor AR_3a | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, AMINOGLYCOSIDE 3'-PHOSPHOTRANSFERASE, DESIGNED ANKYRIN REPEAT INHIBITOR AR_3A, ... | | Authors: | Kohl, A, Amstutz, P, Parizek, P, Binz, H.K, Briand, C, Capitani, G, Forrer, P, Pluckthun, A, Grutter, M.G. | | Deposit date: | 2005-02-16 | | Release date: | 2005-08-09 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Allosteric Inhibition of Aminoglycoside Phosphotransferase by a Designed Ankyrin Repeat Protein
Structure, 13, 2005
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7BVQ
 | | 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: | 2024-10-30 | | 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
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7BU6
 | | 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: | 2024-10-23 | | 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
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5IR3
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7BTS
 | | 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: | 2024-10-30 | | 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
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2R3X
 | | Crystal structure of an R15L hGSTA1-1 mutant complexed with S-hexyl-glutathione | | Descriptor: | Glutathione S-transferase A1, S-HEXYLGLUTATHIONE | | Authors: | Burke, J.P.W.G, Kinsley, N, Sayed, M, Sewell, T, Dirr, H.W. | | Deposit date: | 2007-08-30 | | Release date: | 2007-12-18 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Arginine 15 stabilizes an S(N)Ar reaction transition state and the binding of anionic ligands at the active site of human glutathione transferase A1-1.
Biophys.Chem., 146, 2010
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9IJE
 | | Epinephrine-activated human beta3 adrenergic receptor | | Descriptor: | Beta-3 adrenergic receptor, Camelid antibody VHH fragment, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Zheng, S, Zhang, S, Dai, S, Chen, K, Gao, K, Lin, B, Liu, X. | | Deposit date: | 2024-06-22 | | Release date: | 2024-08-21 | | Last modified: | 2024-12-25 | | Method: | ELECTRON MICROSCOPY (2.34 Å) | | Cite: | Molecular Mechanism of the beta 3 AR Agonist Activity of a beta-Blocker.
Chempluschem, 89, 2024
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9IJD
 | | Carazolol-activated human beta3 adrenergic receptor | | Descriptor: | (2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol, Beta-3 adrenergic receptor, Camelid antibody VHH fragment, ... | | Authors: | Zheng, S, Zhang, S, Dai, S, Chen, K, Gao, K, Lin, B, Liu, X. | | Deposit date: | 2024-06-22 | | Release date: | 2024-08-21 | | Last modified: | 2024-12-25 | | Method: | ELECTRON MICROSCOPY (2.76 Å) | | Cite: | Molecular Mechanism of the beta 3 AR Agonist Activity of a beta-Blocker.
Chempluschem, 89, 2024
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2PIX
 | | AR LBD with small molecule | | Descriptor: | 2-[[3-(TRIFLUOROMETHYL)PHENYL]AMINO] BENZOIC ACID, 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor | | Authors: | Estebanez-Perpina, E, Arnold, A.A, Baxter, J.D, Webb, P, Guy, R.K, Fletterick, K.R. | | Deposit date: | 2007-04-13 | | Release date: | 2007-09-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | A surface on the androgen receptor that allosterically regulates coactivator binding.
Proc.Natl.Acad.Sci.Usa, 104, 2007
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2QPY
 | | AR LBD with small molecule | | Descriptor: | 5-ALPHA-DIHYDROTESTOSTERONE, Androgen receptor, Coactivator peptide, ... | | Authors: | Estebanez-Perpina, E, Fletterick, R. | | Deposit date: | 2007-07-25 | | Release date: | 2007-09-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A surface on the androgen receptor that allosterically regulates coactivator binding.
Proc.Natl.Acad.Sci.Usa, 104, 2007
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3BTR
 | | AR-NLS:Importin-alpha complex | | Descriptor: | Androgen receptor, Importin subunit alpha-2 | | Authors: | Cutress, M.L, Whitaker, H.C, Mills, I.G, Stewart, M, Neal, D.E. | | Deposit date: | 2007-12-30 | | Release date: | 2008-12-30 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural basis for the nuclear import of the human androgen receptor
J.Cell.Sci., 121, 2008
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4LB4
 | | Crystal structure of human AR complexed with NADP+ and {2-[(4-bromo-2,3,5,6-tetrafluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid | | Descriptor: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {2-[(4-bromo-2,3,5,6-tetrafluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid | | Authors: | Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Fanfrlik, J, Kolar, M, Hobza, P, Podjarny, A. | | Deposit date: | 2013-06-20 | | Release date: | 2014-04-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (0.8 Å) | | Cite: | Modulation of aldose reductase inhibition by halogen bond tuning.
Acs Chem.Biol., 8, 2013
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