8FYL
 
 | | Vilazodone-bound serotonin 1A (5-HT1A) receptor-Gi1 protein complex | | Descriptor: | 5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxamide, CHOLESTEROL HEMISUCCINATE, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Warren, A.L, Zilberg, G, Capper, M.J, Wacker, D. | | Deposit date: | 2023-01-26 | | Release date: | 2024-05-15 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (2.94 Å) | | Cite: | Structural pharmacology and therapeutic potential of 5-methoxytryptamines.
Nature, 630, 2024
|
|
6NZV
 | | Crystal structure of HCV NS3/4A protease in complex with compound 12 | | Descriptor: | (1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-9-ethyl-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide, HCV NS3/4A protease, SULFATE ION, ... | | Authors: | Appleby, T.C, Taylor, J.G. | | Deposit date: | 2019-02-14 | | Release date: | 2019-07-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of the pan-genotypic hepatitis C virus NS3/4A protease inhibitor voxilaprevir (GS-9857): A component of Vosevi®.
Bioorg.Med.Chem.Lett., 29, 2019
|
|
8FYT
 | | LSD-bound serotonin 1A (5-HT1A) receptor-Gi1 protein complex | | Descriptor: | (8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide, CHOLESTEROL HEMISUCCINATE, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Warren, A.L, Zilberg, G, Capper, M.J, Wacker, D. | | Deposit date: | 2023-01-26 | | Release date: | 2024-05-15 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (2.64 Å) | | Cite: | Structural pharmacology and therapeutic potential of 5-methoxytryptamines.
Nature, 630, 2024
|
|
8FYX
 | | Buspirone-bound serotonin 1A (5-HT1A) receptor-Gi1 protein complex | | Descriptor: | Buspirone, CHOLESTEROL HEMISUCCINATE, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Warren, A.L, Zilberg, G, Capper, M.J, Wacker, D. | | Deposit date: | 2023-01-26 | | Release date: | 2024-05-15 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (2.62 Å) | | Cite: | Structural pharmacology and therapeutic potential of 5-methoxytryptamines.
Nature, 630, 2024
|
|
2Y2V
 | | Nonaged form of Mouse Acetylcholinesterase inhibited by sarin-Update | | Descriptor: | 1-ETHOXY-2-(2-METHOXYETHOXY)ETHANE, 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-ETHOXYETHANOL, ... | | Authors: | Akfur, C, Artursson, E, Ekstrom, F. | | Deposit date: | 2010-12-16 | | Release date: | 2011-11-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Methylphosphonate Adducts of Acetylcholinesterase Investigated by Time Correlated Single Photon Counting and X-Ray Crystallography
To be Published
|
|
2XNI
 | | Protein-ligand complex of a novel macrocyclic HCV NS3 protease inhibitor derived from amino cyclic boronates | | Descriptor: | (1-{[(10-tert-butyl-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19,23,23a-tetradecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosin-7(3H)-yl)carbonyl]amino}-3-hydroxypropyl)(trihydroxy)borate(1-), MAGNESIUM ION, NS3 PROTEASE, ... | | Authors: | Li, X, Zhang, Y.-K, Liu, Y, Ding, C.Z, Zhou, Y, Li, Q, Plattner, J.J, Baker, S.J, Zhang, S, Kazmierski, W.M, Wright, L.L, Smith, G.K, Grimes, R.M, Crosby, R.M, Creech, K.L, Carballo, L.H, Slater, M.J, Jarvest, R.L, Thommes, P, Hubbard, J.A, Convery, M.A, Nassau, P.M, McDowell, W, Skarzynski, T.J, Qian, X, Fan, D, Liao, L, Ni, Z.-J, Pennicott, L.E, Zou, W, Wright, J. | | Deposit date: | 2010-08-02 | | Release date: | 2011-08-17 | | Last modified: | 2012-09-26 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Novel Macrocyclic Hcv Ns3 Protease Inhibitors Derived from Alpha-Amino Cyclic Boronates.
Bioorg.Med.Chem.Lett., 20, 2010
|
|
4PH7
 | | Structure of Osh6p in complex with phosphatidylinositol 4-phosphate | | Descriptor: | (2R)-1-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, Oxysterol-binding protein homolog 6 | | Authors: | Delfosse, V, Moser von Filseck, J, Antonny, B, Bourguet, W, Drin, G. | | Deposit date: | 2014-05-05 | | Release date: | 2015-07-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | INTRACELLULAR TRANSPORT. Phosphatidylserine transport by ORP/Osh proteins is driven by phosphatidylinositol 4-phosphate.
Science, 349, 2015
|
|
3VWJ
 | | Ternary crystal structure of the human NKT TCR-CD1d-C20:2 complex | | Descriptor: | (11Z,14E)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Antigen-presenting glycoprotein CD1d, ... | | Authors: | Wun, K.S, Rossjohn, J. | | Deposit date: | 2012-08-24 | | Release date: | 2012-10-03 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.093 Å) | | Cite: | Human and mouse type I natural killer T cell antigen receptors exhibit different fine specificities for CD1d-antigen complex
J.Biol.Chem., 287, 2012
|
|
2XX4
 | | Macrolactone Inhibitor bound to HSP90 N-term | | Descriptor: | (E)-ETHYL 13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4,7,8,9,10,11,12-DECAHYDROBENZO[C][1]AZACYCLOTETRADECINE-10-CARBOXYLATE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | | Authors: | Moody, C.J, Prodromou, C, Pearl, L.H, Roe, S.M. | | Deposit date: | 2010-11-08 | | Release date: | 2011-11-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.199 Å) | | Cite: | Targeting the Hsp90 Molecular Chaperone with Novel Macrolactams. Synthesis, Structural, Binding, and Cellular Studies.
Acs Chem.Biol., 6, 2011
|
|
4PDK
 | | FadR, Fatty Acid Responsive Transcription Factor from Vibrio cholerae, in Complex with oleoyl-CoA | | Descriptor: | Fatty acid metabolism regulator protein, S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (9Z)-octadec-9-enethioate (non-preferred name) | | Authors: | Shi, W, Kull, F.J. | | Deposit date: | 2014-04-19 | | Release date: | 2015-02-18 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | The 40-residue insertion in Vibrio cholerae FadR facilitates binding of an additional fatty acyl-CoA ligand.
Nat Commun, 6, 2015
|
|
6C2N
 | | Crystal structure of HCV NS3/4A double mutant variant Y56H/D168A in complex with danoprevir | | Descriptor: | (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8 ,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-2H-isoindole-2-carboxylate, NS4A COFACTOR-NS3 PROTEIN CHIMERA, SULFATE ION, ... | | Authors: | Matthew, A.N, Schiffer, C.A. | | Deposit date: | 2018-01-08 | | Release date: | 2019-01-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.802 Å) | | Cite: | Clinical signature variant of HCV NS3/4A protease uses a novel mechanism to confer resistance
To Be Published
|
|
3SU2
 | | Crystal structure of NS3/4A protease variant A156T in complex with danoprevir | | Descriptor: | (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8 ,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-2H-isoindole-2-carboxylate, Genome polyprotein, SULFATE ION, ... | | Authors: | Schiffer, C.A, Romano, K.P. | | Deposit date: | 2011-07-11 | | Release date: | 2012-09-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.496 Å) | | Cite: | The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors.
Plos Pathog., 8, 2012
|
|
2XX5
 | | Macrolactone Inhibitor bound to HSP90 N-term | | Descriptor: | (5E,10R)-N-BENZYL-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4,7,8,9,10,11,12-DECAHYDRO-2-BENZAZACYCLOTETRADECINE-10-CARBOXAMIDE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, GLYCEROL | | Authors: | Moody, C.J, Prodromou, C, Pearl, L.H, Roe, S.M. | | Deposit date: | 2010-11-08 | | Release date: | 2011-11-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Targeting the Hsp90 Molecular Chaperone with Novel Macrolactams. Synthesis, Structural, Binding, and Cellular Studies.
Acs Chem.Biol., 6, 2011
|
|
6C7S
 | | Structure of Rifampicin Monooxygenase with Product Bound | | Descriptor: | (1E,3S,4R,5S,6R,7R,8R,9S,10S,11E,13E)-15-amino-1-{[(2S)-5,7-dihydroxy-2,4-dimethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,6,9-trioxo-1,2,6,9-tetrahydronaphtho[2,1-b]furan-2-yl]oxy}-7,9-dihydroxy-3-methoxy-4,6,8,10,14-pentamethyl-15-oxopentadeca-1,11,13-trien-5-yl acetate, 1,2-ETHANEDIOL, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Liu, L.-K, Tanner, J.J. | | Deposit date: | 2018-01-23 | | Release date: | 2018-04-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Evidence for Rifampicin Monooxygenase Inactivating Rifampicin by Cleaving Its Ansa-Bridge.
Biochemistry, 57, 2018
|
|
3SU4
 | | Crystal structure of NS3/4A protease variant R155K in complex with vaniprevir | | Descriptor: | (5R,7S,10S)-10-tert-butyl-N-{(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethylcyclopropyl}-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19-dodecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosine-7(3H)-carboxamide, NS3 protease,NS4A protein, SULFATE ION, ... | | Authors: | Schiffer, C.A, Romano, K.P. | | Deposit date: | 2011-07-11 | | Release date: | 2012-09-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.255 Å) | | Cite: | The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors.
Plos Pathog., 8, 2012
|
|
3AE0
 | | Crystal structure of the C(30) carotenoid dehydrosqualene synthase from Staphylococcus aureus complexed with geranylgeranyl thiopyrophosphate | | Descriptor: | Dehydrosqualene synthase, MAGNESIUM ION, phosphonooxy-[(10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanyl-phosphinic acid | | Authors: | Liu, C.I, Jeng, W.Y, Wang, A.H.J, Oldfield, E. | | Deposit date: | 2010-01-31 | | Release date: | 2010-11-24 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Mechanism of action and inhibition of dehydrosqualene synthase.
Proc.Natl.Acad.Sci.USA, 107, 2010
|
|
6BTI
 | | Crystal structure of human cellular retinol binding protein 2 (CRBP2) in complex with N-arachidonoylethanolamine (AEA) | | Descriptor: | (5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide, DI(HYDROXYETHYL)ETHER, Retinol-binding protein 2 | | Authors: | Silvaroli, J.A, Blaner, W.S, Lodowski, D.T, Golczak, M. | | Deposit date: | 2017-12-06 | | Release date: | 2018-12-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Retinol-binding protein 2 (RBP2) binds monoacylglycerols and modulates gut endocrine signaling and body weight.
Sci Adv, 6, 2020
|
|
4N7L
 | | Zinc Substituted Reaction Center M(L214H) Variant of Rhodobacter sphaeroides | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CARDIOLIPIN, FE (III) ION, ... | | Authors: | Hardjasa, A, Murphy, M.E.P. | | Deposit date: | 2013-10-15 | | Release date: | 2014-01-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Structural and kinetic properties of Rhodobacter sphaeroides photosynthetic reaction centers containing exclusively Zn-coordinated bacteriochlorophyll as bacteriochlorin cofactors.
Biochim.Biophys.Acta, 1837, 2014
|
|
4N6H
 | | 1.8 A Structure of the human delta opioid 7TM receptor (PSI Community Target) | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (4bS,8R,8aS,14bR)-7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol, L(+)-TARTARIC ACID, ... | | Authors: | Fenalti, G, Giguere, P.M, Katritch, V, Huang, X.-P, Thompson, A.A, Han, G.W, Cherezov, V, Roth, B.L, Stevens, R.C, GPCR Network (GPCR) | | Deposit date: | 2013-10-12 | | Release date: | 2013-12-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Molecular control of delta-opioid receptor signalling.
Nature, 506, 2014
|
|
6O5G
 | | Calmodulin in complex with isomalbrancheamide D | | Descriptor: | (5aS,12aS,13aS)-9-bromo-8-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7 ,6-b]carbazol-14-one, CALCIUM ION, Calmodulin-1, ... | | Authors: | Beyett, T.S, Fraley, A.E, Tesmer, J.J.G. | | Deposit date: | 2019-03-02 | | Release date: | 2019-08-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Perturbation of the interactions of calmodulin with GRK5 using a natural product chemical probe.
Proc.Natl.Acad.Sci.USA, 116, 2019
|
|
2XD6
 | | Hsp90 complexed with a resorcylic acid macrolactone. | | Descriptor: | (5Z)-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-3,4,7,8,9,10,11,12-OCTAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-6-CARBALDEHYDE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, GLYCEROL | | Authors: | Roe, S.M, Prodromou, C, Pearl, L.H, Moody, C.J. | | Deposit date: | 2010-04-29 | | Release date: | 2010-08-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Inhibition of Hsp90 with Resorcylic Acid Macrolactones. Synthesis and Binding Studies.
Chemistry, 16, 2010
|
|
6OT0
 | | Structure of human Smoothened-Gi complex | | Descriptor: | 17-[3-(3,3-DIMETHYL-OXIRANYL)-1-METHYL-PROPYL]-10,13-DIMETHYL-2,3,4,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL, Fab heavy chain, Fab light chain, ... | | Authors: | Qi, X, Li, X. | | Deposit date: | 2019-05-02 | | Release date: | 2019-06-12 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Cryo-EM structure of oxysterol-bound human Smoothened coupled to a heterotrimeric Gi.
Nature, 571, 2019
|
|
6OQD
 | | Crystal structure of Mcl1 with inhibitor 8 | | Descriptor: | (4S,7aR,9aR,10S,15R)-6'-chloro-10-hydroxy-15-methyl-3',4',7a,8,9,9a,10,11,12,13,14,15-dodecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)-16lambda~6~-cyclobuta[i][1,4]oxazepino[3,4-f][1,2,7]thiadiazacyclohexadecine-4,1'-naphthalene]-16,16,18(7H,17H)-trione, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X. | | Deposit date: | 2019-04-26 | | Release date: | 2019-05-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | AMG 176, a Selective MCL1 Inhibitor, Is Effective in Hematologic Cancer Models Alone and in Combination with Established Therapies.
Cancer Discov, 8, 2018
|
|
4PC7
 | | Elongation factor Tu:Ts complex in a near GTP conformation. | | Descriptor: | (1S,2S,3E,5E,7E,10S,11S,12S)-12-[(2R,4E,6E,8Z,10R,12E,14E,16Z,18S,19Z)-10,18-DIHYDROXY-12,16,19-TRIMETHYL-11,22-DIOXOOX ACYCLODOCOSA-4,6,8,12,14,16,19-HEPTAEN-2-YL]-2,11-DIHYDROXY-1,10-DIMETHYL-9-OXOTRIDECA-3,5,7-TRIEN-1-YL 6-DEOXY-2,4-DI-O-METHYL-BETA-L-GALACTOPYRANOSIDE, Elongation factor Ts, Elongation factor Tu 1, ... | | Authors: | Thirup, S.S. | | Deposit date: | 2014-04-14 | | Release date: | 2015-05-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (3.6003 Å) | | Cite: | Structural outline of the detailed mechanism for elongation factor Ts-mediated guanine nucleotide exchange on elongation factor Tu.
J.Struct.Biol., 191, 2015
|
|
3SPW
 | | Structure of Osh4p/Kes1p in complex with phosphatidylinositol 4-phosphate | | Descriptor: | (2R)-1-(heptadecanoyloxy)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, Protein KES1 | | Authors: | Delfosse, V, de Saint-Jean, M, Douguet, D, Antonny, B, Drin, G, Bourguet, W. | | Deposit date: | 2011-07-04 | | Release date: | 2011-11-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Osh4p exchanges sterols for phosphatidylinositol 4-phosphate between lipid bilayers.
J.Cell Biol., 195, 2011
|
|
