3DPC
 
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6WIV
 | | Structure of human GABA(B) receptor in an inactive state | | Descriptor: | (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Park, J, Fu, Z, Frangaj, A, Liu, J, Mosyak, L, Shen, T, Slavkovich, V.N, Ray, K.M, Taura, J, Cao, B, Geng, Y, Zuo, H, Kou, Y, Grassucci, R, Chen, S, Liu, Z, Lin, X, Williams, J.P, Rice, W.J, Eng, E.T, Huang, R.K, Soni, R.K, Kloss, B, Yu, Z, Javitch, J.A, Hendrickson, W.A, Slesinger, P.A, Quick, M, Graziano, J, Yu, H, Fiehn, O, Clarke, O.B, Frank, J, Fan, Q.R. | | Deposit date: | 2020-04-10 | | Release date: | 2020-07-01 | | Last modified: | 2020-08-26 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structure of human GABABreceptor in an inactive state.
Nature, 584, 2020
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7RBY
 | | Crystal structure of Nanobody nb112 and SARS-CoV-2 RBD | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Ilama-isolated nanobody NIH-CoV nb-112 specific to SARS-CoV-2 RBD, MAGNESIUM ION, ... | | Authors: | Chen, Y, Tolbert, W, Pazgier, M. | | Deposit date: | 2021-07-06 | | Release date: | 2022-03-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.82 Å) | | Cite: | Nebulized delivery of a broadly neutralizing SARS-CoV-2 RBD-specific nanobody prevents clinical, virological, and pathological disease in a Syrian hamster model of COVID-19.
Mabs, 14
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3DSX
 | | Crystal structure of RabGGTase(DELTA LRR; DELTA IG)in complex with di-prenylated peptide Ser-Cys(GG)-Ser-Cys(GG) derivated from Rab7 | | Descriptor: | CALCIUM ION, GERAN-8-YL GERAN, Geranylgeranyl transferase type-2 subunit alpha, ... | | Authors: | Guo, Z, Yu, S, Goody, R.S, Alexandrov, K, Blankenfeldt, W. | | Deposit date: | 2008-07-14 | | Release date: | 2008-09-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structures of RabGGTase-substrate/product complexes provide insights into the evolution of protein prenylation
Embo J., 27, 2008
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6RZ9
 | | Crystal structure of the human cysteinyl leukotriene receptor 2 in complex with ONO-2770372 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2~{S})-8-[[4-[4-(5-fluoranyl-2-methyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3-dih ydro-1,4-benzoxazine-2-carboxylic acid, CHOLESTEROL, ... | | Authors: | Gusach, A, Luginina, A, Marin, E, Brouillette, R.L, Besserer-Offroy, E, Longpre, J.M, Ishchenko, A, Popov, P, Fujimoto, T, Maruyama, T, Stauch, B, Ergasheva, M, Romanovskaya, D, Stepko, A, Kovalev, K, Shevtsov, M, Gordeliy, V, Han, G.W, Sarret, P, Katritch, V, Borshchevskiy, V, Mishin, A, Cherezov, V. | | Deposit date: | 2019-06-12 | | Release date: | 2019-12-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Structural basis of ligand selectivity and disease mutations in cysteinyl leukotriene receptors.
Nat Commun, 10, 2019
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3K89
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2AJD
 | | Porcine dipeptidyl peptidase IV (CD26) in complex with L-Pro-boro-L-Pro (boroPro) | | Descriptor: | (2R)-N-[(2R)-2-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-N-[(5R)-5-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-L-PROLINAMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Engel, M, Hoffmann, T, Manhart, S, Heiser, U, Chambre, S, Huber, R, Demuth, H.U, Bode, W. | | Deposit date: | 2005-08-01 | | Release date: | 2006-02-28 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Rigidity and flexibility of dipeptidyl peptidase IV: crystal structures of and docking experiments with DPIV.
J.Mol.Biol., 355, 2006
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6WLN
 | | hc16 ligase product models, 10.0 Angstrom resolution | | Descriptor: | RNA (349-MER) | | Authors: | Kappel, K, Zhang, K, Su, Z, Watkins, A.M, Kladwang, W, Li, S, Pintilie, G, Topkar, V.V, Rangan, R, Zheludev, I.N, Yesselman, J.D, Chiu, W, Das, R. | | Deposit date: | 2020-04-20 | | Release date: | 2020-07-08 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (10 Å) | | Cite: | Accelerated cryo-EM-guided determination of three-dimensional RNA-only structures.
Nat.Methods, 17, 2020
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2AJC
 | | Porcine dipeptidyl peptidase IV (CD26) in complex with 4-(2-Aminoethyl)-benzene sulphonyl fluoride (AEBSF) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE, ... | | Authors: | Engel, M, Hoffmann, T, Manhart, S, Heiser, U, Chambre, S, Huber, R, Demuth, H.U, Bode, W. | | Deposit date: | 2005-08-01 | | Release date: | 2006-02-28 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Rigidity and flexibility of dipeptidyl peptidase IV: crystal structures of and docking experiments with DPIV.
J.Mol.Biol., 355, 2006
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5FKZ
 | | Structure of E.coli Constitutive lysine decarboxylase | | Descriptor: | LYSINE DECARBOXYLASE, CONSTITUTIVE | | Authors: | Kandiah, E, Carriel, D, Perard, J, Malet, H, Bacia, M, Liu, K, Chan, S.W.S, Houry, W.A, Ollagnier de Choudens, S, Elsen, S, Gutsche, I. | | Deposit date: | 2015-10-20 | | Release date: | 2016-09-21 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (5.5 Å) | | Cite: | Structural Insights Into the Escherichia Coli Lysine Decarboxylases and Molecular Determinants of Interaction with the Aaa+ ATPase Rava.
Sci.Rep., 6, 2016
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3DOH
 | | Crystal Structure of a Thermostable Esterase | | Descriptor: | SULFATE ION, esterase | | Authors: | Levisson, M, Sun, L, Hendriks, S, Dijkstra, B.W, Van der Oost, J, Kengen, S.W.M. | | Deposit date: | 2008-07-04 | | Release date: | 2009-02-17 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structure and biochemical properties of a novel thermostable esterase containing an immunoglobulin-like domain.
J.Mol.Biol., 385, 2009
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3HXC
 | | Engineered RabGGTase in complex with a peptidomimetic inhibitor (compound 8) | | Descriptor: | CALCIUM ION, Geranylgeranyl transferase type-2 subunit alpha, Geranylgeranyl transferase type-2 subunit beta, ... | | Authors: | Guo, Z, Alexandrov, K, Waldmann, H, Goody, R.S, Blankenfeldt, W. | | Deposit date: | 2009-06-20 | | Release date: | 2009-09-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design, synthesis, and characterization of Peptide-based rab geranylgeranyl transferase inhibitors
J.Med.Chem., 52, 2009
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1ZMI
 | | Crystal structure of human alpha_defensin-2 (variant GLY16->D-ALA), P 32 2 1 space group ) | | Descriptor: | GLYCEROL, Neutrophil defensin 2, SULFATE ION | | Authors: | Lubkowski, J, Prahl, A, Lu, W. | | Deposit date: | 2005-05-10 | | Release date: | 2005-08-16 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Reconstruction of the conserved beta-bulge in mammalian defensins using D-amino acids.
J.Biol.Chem., 280, 2005
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5M4Z
 | | Crystal structure of the complex of T.spiralis thymidylate synthase with N(4)-hydroxy-2'-deoxycytidine-5'-monophosphate, crystallized in the presence of N(5,10)-methylenetetrahydrofolate | | Descriptor: | GLYCEROL, Thymidylate synthase, [(2~{R},3~{S},5~{R})-5-[(4~{E})-4-hydroxyimino-2-oxidanylidene-1,3-diazinan-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate | | Authors: | Wilk, P, Maj, P, Jarmula, A, Dowiercial, A, Rode, W. | | Deposit date: | 2016-10-19 | | Release date: | 2017-12-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.179 Å) | | Cite: | Molecular Mechanism of Thymidylate Synthase Inhibition by N 4 -Hydroxy-dCMP in View of Spectrophotometric and Crystallographic Studies.
Int J Mol Sci, 22, 2021
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6VPS
 | | Cryo-EM structure of the amyloid core of Drosophila Orb2 isolated from head | | Descriptor: | Translational regulator orb2 | | Authors: | Hervas, R, Rau, M.J, Park, Y, Zhang, W, Murzin, A.G, Fitzpatrick, J.A.J, Scheres, S.H.W, Si, K. | | Deposit date: | 2020-02-04 | | Release date: | 2020-03-18 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Cryo-EM structure of a neuronal functional amyloid implicated in memory persistence in Drosophila
Science, 367, 2020
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3HXF
 | | Engineered RabGGTase in complex with a peptidomimetic inhibitor (compound 32) | | Descriptor: | CALCIUM ION, Geranylgeranyl transferase type-2 subunit alpha, Geranylgeranyl transferase type-2 subunit beta, ... | | Authors: | Guo, Z, Alexandrov, K, Waldmann, H, Goody, R.S, Blankenfeldt, W. | | Deposit date: | 2009-06-20 | | Release date: | 2009-09-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Design, synthesis, and characterization of Peptide-based rab geranylgeranyl transferase inhibitors
J.Med.Chem., 52, 2009
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6HD4
 | | ABL1 IN COMPLEX WITH COMPOUND 7 AND IMATINIB (STI-571) | | Descriptor: | 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, 6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-5-pyrimidin-5-yl-~{N}-[4-(trifluoromethyloxy)phenyl]pyridine-3-carboxamide, CHLORIDE ION, ... | | Authors: | Cowan-Jacob, S.W. | | Deposit date: | 2018-08-17 | | Release date: | 2018-10-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Discovery of Asciminib (ABL001), an Allosteric Inhibitor of the Tyrosine Kinase Activity of BCR-ABL1.
J. Med. Chem., 61, 2018
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5EJC
 | | Crystal structural of the TSC1-TBC1D7 complex | | Descriptor: | Hamartin, TBC1 domain family member 7 | | Authors: | Wang, Z, Qin, J, Gong, W, Xu, W. | | Deposit date: | 2015-11-01 | | Release date: | 2016-03-02 | | Last modified: | 2019-11-27 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural Basis of the Interaction between Tuberous Sclerosis Complex 1 (TSC1) and Tre2-Bub2-Cdc16 Domain Family Member 7 (TBC1D7).
J.Biol.Chem., 291, 2016
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3I4I
 | | Crystal structure of a prokaryotic beta-1,3-1,4-glucanase (lichenase) derived from a mouse hindgut metagenome | | Descriptor: | 1,3-1,4-beta-glucanase, CALCIUM ION | | Authors: | Nakatani, Y, Nalder, T.D, Tannock, G.W, Cutfield, J.F, Jack, R.W, Carne, A. | | Deposit date: | 2009-07-01 | | Release date: | 2010-07-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Crystal structure of a prokaryotic beta-1,3-1,4-glucanase (lichenase) derived from a mouse hindgut metagenome
To be Published
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5NF0
 | | Discovery, crystal structures and atomic force microscopy study of thioether ligated D,L-cyclic antimicrobial peptides against multidrug resistant Pseudomonas aeruginosa | | Descriptor: | 3,7-anhydro-2,8-dideoxy-L-glycero-D-gluco-octonic acid, CALCIUM ION, CYD-TRP-TRD-LYS-LYD-LYS-LYD-LYS-TRD-TRP-CYD-GLY, ... | | Authors: | Reymond, J.-L, Darbre, T, Stocker, A, Hong, W, van Delden, C, Koehler, T, Luscher, A, Visini, R, Fu, Y, Di Bonaventura, I, He, R. | | Deposit date: | 2017-03-13 | | Release date: | 2017-09-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.271 Å) | | Cite: | Design, crystal structure and atomic force microscopy study of thioether ligated d,l-cyclic antimicrobial peptides against multidrug resistant Pseudomonas aeruginosa.
Chem Sci, 8, 2017
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6BRF
 | | Tubulin-RB3_SLD-TTL in complex with heterocyclic pyrimidine compound 4b | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-chloro-4-(6-methoxy-3,4-dihydroquinolin-1(2H)-yl)pyrido[3,2-d]pyrimidine, CALCIUM ION, ... | | Authors: | Kumar, G, Wang, Y, Li, W, White, S.W. | | Deposit date: | 2017-11-30 | | Release date: | 2018-06-27 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Heterocyclic-Fused Pyrimidines as Novel Tubulin Polymerization Inhibitors Targeting the Colchicine Binding Site: Structural Basis and Antitumor Efficacy.
J. Med. Chem., 61, 2018
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8UR9
 | | Crystal Structure of the SARS-CoV-2 Main Protease in Complex with Compound 61 | | Descriptor: | (5P)-5-[(1P,3M,3'P)-3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl]-1-methylpyrimidine-2,4(1H,3H)-dione, 3C-like proteinase nsp5 | | Authors: | Papini, C, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-10-25 | | Release date: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Proof-of-concept studies with a computationally designed M pro inhibitor as a synergistic combination regimen alternative to Paxlovid.
Proc.Natl.Acad.Sci.USA, 121, 2024
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5EMV
 | | Crystal structure of the palmitoylated human TEAD2 transcription factor | | Descriptor: | Transcriptional enhancer factor TEF-4 | | Authors: | Noland, C.L, Gierke, S, Schnier, P.D, Murray, J, Sandoval, W.N, Sagolla, M, Dey, A, Hannoush, R.N, Fairbrother, W.J, Cunningham, C.N. | | Deposit date: | 2015-11-06 | | Release date: | 2015-12-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Palmitoylation of TEAD Transcription Factors Is Required for Their Stability and Function in Hippo Pathway Signaling.
Structure, 24, 2016
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8UVL
 | | Crystal structure of selective IRE1a inhibitor 29 at the enzyme active site | | Descriptor: | 1,2-ETHANEDIOL, 1-phenyl-N-(2,3,6-trifluoro-4-{[(3M)-3-(2-{[(3R,5R)-5-fluoropiperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)methanesulfonamide, Serine/threonine-protein kinase/endoribonuclease IRE1 | | Authors: | Kiefer, J.R, Wallweber, H.A, Braun, M.-G, Wei, W, Jiang, F, Wang, W, Rudolph, J, Ashkenazi, A. | | Deposit date: | 2023-11-03 | | Release date: | 2024-05-29 | | Last modified: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Discovery of Potent, Selective, and Orally Available IRE1 alpha Inhibitors Demonstrating Comparable PD Modulation to IRE1 Knockdown in a Multiple Myeloma Model.
J.Med.Chem., 67, 2024
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6W39
 | | Structure of unphosphorylated IRE1 in complex with G-1749 | | Descriptor: | Serine/threonine-protein kinase/endoribonuclease IRE1, ethyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate | | Authors: | Ferri, E, Wang, W, Joachim, R, Mortara, K. | | Deposit date: | 2020-03-09 | | Release date: | 2020-12-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.736 Å) | | Cite: | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands.
Nat Commun, 11, 2020
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