6PIU
| |
6PIY
| Crystal structure of HCV NS3/4A D168A protease in complex with P4-2 (NR02-61) | Descriptor: | 1,2-ETHANEDIOL, 1-methylcyclobutyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]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-6-yl]carbamate, NS3/4A protease, ... | Authors: | Zephyr, J, Schiffer, C.A. | Deposit date: | 2019-06-27 | Release date: | 2020-03-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.862 Å) | Cite: | Avoiding Drug Resistance by Substrate Envelope-Guided Design: Toward Potent and Robust HCV NS3/4A Protease Inhibitors. Mbio, 11, 2020
|
|
6PIX
| |
7W5O
| Crystal structure of ERK2 with an allosteric inhibitor | Descriptor: | (2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, 13-[4-({Imidazo[1,2-a]pyridin-2-yl}methoxy)phenyl]-4,8-dioxa-12,14,16,18-tetraazatetracyclo[9.7.0.0^{3,9}.0^{12,17}]octadeca-1(11),2,9,15,17-pentaen-15-amine, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Yoshida, M, Kinoshita, T. | Deposit date: | 2021-11-30 | Release date: | 2022-02-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Identification of a novel target site for ATP-independent ERK2 inhibitors. Biochem.Biophys.Res.Commun., 593, 2022
|
|
6PYD
| Structure of 3E9 antibody Fab bound to marinobufagenin | Descriptor: | (3beta,5beta,14alpha,15beta)-3,5-dihydroxy-14,15-epoxybufa-20,22-dienolide, 3E9 anti-marinobufagenin antibody Fab heavy chain, recloned with human IgG4 C region, ... | Authors: | Franklin, M.C, Macdonald, L.E, McWhirter, J, Murphy, A.J. | Deposit date: | 2019-07-29 | Release date: | 2019-12-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Kappa-on-Heavy (KoH) bodies are a distinct class of fully-human antibody-like therapeutic agents with antigen-binding properties. Proc.Natl.Acad.Sci.USA, 117, 2020
|
|
6PVF
| Crystal structure of PhqK in complex with malbrancheamide B | Descriptor: | (5aS,12aS,13aS)-9-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, FAD monooxygenase, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Fraley, A.E, Smith, J.L, Sherman, D.H. | Deposit date: | 2019-07-20 | Release date: | 2020-01-22 | Last modified: | 2020-02-19 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Molecular Basis for Spirocycle Formation in the Paraherquamide Biosynthetic Pathway. J.Am.Chem.Soc., 142, 2020
|
|
6PVI
| Crystal structure of PhqK in complex with paraherquamide L | Descriptor: | (8aS,13S,13aR,14aS)-4,4,13,15,15-pentamethyl-12,13,14,14a,15,16-hexahydro-4H,8H,9H,11H-8a,13a-(epiminomethano)[1,4]dioxepino[2,3-a]indolizino[6,7-h]carbazol-17-one, FAD monooxygenase, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Fraley, A.E, Smith, J.L, Sherman, D.H. | Deposit date: | 2019-07-20 | Release date: | 2020-01-22 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.093 Å) | Cite: | Molecular Basis for Spirocycle Formation in the Paraherquamide Biosynthetic Pathway. J.Am.Chem.Soc., 142, 2020
|
|
7ZK8
| ABCB1 L971C mutant (mABCB1) in the outward facing state bound to AAC | Descriptor: | (4~{S},11~{S},18~{S})-4,11-dimethyl-18-(sulfanylmethyl)-6,13,20-trithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione, ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent translocase ABCB1, ... | Authors: | Parey, K, Januliene, D, Gewering, T, Moeller, A. | Deposit date: | 2022-04-12 | Release date: | 2023-04-26 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Tracing the substrate translocation mechanism in P-glycoprotein. Elife, 12, 2024
|
|
6QDJ
| Molecular features of the UNC-45 chaperone critical for binding and folding muscle myosin | Descriptor: | 1,4-BUTANEDIOL, 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Meinhart, A, Clausen, T, Arnese, R. | Deposit date: | 2019-01-02 | Release date: | 2019-10-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.884 Å) | Cite: | Molecular features of the UNC-45 chaperone critical for binding and folding muscle myosin. Nat Commun, 10, 2019
|
|
7WSB
| The ternary complex structure of FtmOx1 with a-ketoglutarate and 13-oxo-fumitremorgin B | Descriptor: | 13-Oxofumitremorgin B, 2-OXOGLUTARIC ACID, COBALT (II) ION, ... | Authors: | Wang, J, Wang, X.Y, Wang, Y.Y, Yan, W.P. | Deposit date: | 2022-01-28 | Release date: | 2022-07-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.87 Å) | Cite: | Dissecting the Mechanism of the Nonheme Iron Endoperoxidase FtmOx1 Using Substrate Analogues. Jacs Au, 2, 2022
|
|
6PYC
| Structure of kappa-on-heavy (KoH) antibody Fab bound to the cardiac hormone marinobufagenin | Descriptor: | (3beta,5beta,14alpha,15beta)-3,5-dihydroxy-14,15-epoxybufa-20,22-dienolide, KoH body Fab heavy chain, KoH body Fab light chain, ... | Authors: | Franklin, M.C, Macdonald, L.E, McWhirter, J, Murphy, A.J. | Deposit date: | 2019-07-29 | Release date: | 2019-12-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Kappa-on-Heavy (KoH) bodies are a distinct class of fully-human antibody-like therapeutic agents with antigen-binding properties. Proc.Natl.Acad.Sci.USA, 117, 2020
|
|
6PVJ
| Crystal structure of PhqK in complex with malbrancheamide C | Descriptor: | (5aS,12aS,13aS)-9-bromo-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, FAD monooxygenase, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Fraley, A.E, Smith, J.L, Sherman, D.H. | Deposit date: | 2019-07-20 | Release date: | 2020-01-22 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Molecular Basis for Spirocycle Formation in the Paraherquamide Biosynthetic Pathway. J.Am.Chem.Soc., 142, 2020
|
|
7W3Q
| Crystal structure of RORgamma in complex with natural inverse agonist | Descriptor: | (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol, Nuclear receptor ROR-gamma, Peptide from Nuclear receptor coactivator 2 | Authors: | Tian, S.Y, Li, Y. | Deposit date: | 2021-11-25 | Release date: | 2022-12-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of RORgamma in complex with natural inverse agonist To Be Published
|
|
7W3P
| Crystal structure of RORgamma in complex with natural inverse agonist | Descriptor: | (3S,5R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol, Nuclear receptor ROR-gamma, Peptide from Nuclear receptor coactivator 2 | Authors: | Tian, S.Y, Li, Y. | Deposit date: | 2021-11-25 | Release date: | 2022-12-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Crystal structure of RORgamma in complex with natural inverse agonist To Be Published
|
|
7WET
| Crystal structure of Peroxiredoxin I in complex with the inhibitor Cela | Descriptor: | (2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid, Peroxiredoxin-1 | Authors: | Zhang, H, Luo, C. | Deposit date: | 2021-12-24 | Release date: | 2022-12-28 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Celastrol suppresses colorectal cancer via covalent targeting peroxiredoxin 1. Signal Transduct Target Ther, 8, 2023
|
|
8AGB
| Structure of yeast oligosaccharylransferase complex with lipid-linked oligosaccharide bound | Descriptor: | 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Ramirez, A.S, de Capitani, M, Pesciullesi, G, Kowal, J, Bloch, J.S, Irobalieva, R.N, Aebi, M, Reymond, J.L, Locher, K.P. | Deposit date: | 2022-07-19 | Release date: | 2022-12-07 | Last modified: | 2023-10-18 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Molecular basis for glycan recognition and reaction priming of eukaryotic oligosaccharyltransferase. Nat Commun, 13, 2022
|
|
8AAD
| Two carbons pendant pyridine derivative of the natural alkaloid Berberine as Human Telomeric G-quadruplex Binder | Descriptor: | 16,17-dimethoxy-21-(2-pyridin-4-ylethyl)-5,7-dioxa-13$l^{4}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(13),2,4(8),9,14,16,18,20-octaene, DNA TAGGGTTAGGGT, POTASSIUM ION | Authors: | Ferraroni, M, Bazzicalupi, C, Gratteri, P, Papi, F. | Deposit date: | 2022-07-01 | Release date: | 2022-12-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Probing the Efficiency of 13-Pyridylalkyl Berberine Derivatives to Human Telomeric G-Quadruplexes Binding: Spectroscopic, Solid State and In Silico Analysis. Int J Mol Sci, 23, 2022
|
|
8AGC
| Structure of yeast oligosaccharylransferase complex with lipid-linked oligosaccharide and non-acceptor peptide bound | Descriptor: | 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-[3,6-bis(dimethylamino)xanthen-9-yl]-5-methanoyl-benzoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Ramirez, A.S, de Capitani, M, Pesciullesi, G, Kowal, J, Bloch, J.S, Irobalieva, R.N, Aebi, M, Reymond, J.L, Locher, K.P. | Deposit date: | 2022-07-19 | Release date: | 2022-12-07 | Last modified: | 2023-10-18 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Molecular basis for glycan recognition and reaction priming of eukaryotic oligosaccharyltransferase. Nat Commun, 13, 2022
|
|
7WWD
| Crystal structure of Saccharomyces cerevisiae Sfh2 complexed with squalene | Descriptor: | (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene, Phosphatidylinositol transfer protein CSR1 | Authors: | Chen, L, Tan, L, Im, Y.J. | Deposit date: | 2022-02-12 | Release date: | 2022-07-13 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Structural basis of ligand recognition and transport by Sfh2, a yeast phosphatidylinositol transfer protein of the Sec14 superfamily. Acta Crystallogr D Struct Biol, 78, 2022
|
|
6QRI
| Structure of rabbit G-actin in complex with chivosazole A | Descriptor: | (2~{R},3~{R},5~{S},6~{E},8~{E},10~{Z},12~{S},13~{R},16~{Z},18~{E},20~{Z},22~{E},24~{R},25~{S},26~{E},28~{Z})-13-[(2~{S},3~{S},5~{S})-3,5-bis(oxidanyl)hexan-2-yl]-25-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-3-methoxy-2,12,22,24-tetramethyl-5-oxidanyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one, ADENOSINE-5'-TRIPHOSPHATE, Actin, ... | Authors: | Schneider, S, Wang, S, Zahler, S. | Deposit date: | 2019-02-19 | Release date: | 2019-07-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Chivosazole A Modulates Protein-Protein Interactions of Actin. J.Nat.Prod., 82, 2019
|
|
7WZ9
| HSA-In agent complex | Descriptor: | 16-chloranyl-~{N},~{N}-dimethyl-15-thia-1$l^{4},12$l^{4},13-triaza-16$l^{4}-indatetracyclo[8.6.0.0^{2,7}.0^{12,16}]hexadeca-1,3,5,7,9,11,13-heptaen-14-amine, PALMITIC ACID, Serum albumin | Authors: | Zhang, Z.L, Yang, F. | Deposit date: | 2022-02-17 | Release date: | 2023-02-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.83 Å) | Cite: | Structure of HSA-In agent complex To Be Published
|
|
8ASF
| Crystal structure of Thrombin in complex with macrocycle T1 | Descriptor: | 5-chloranyl-~{N}-[[(9~{S},15~{R})-8,14,17-tris(oxidanylidene)-3,20-dithia-7,13,16-triazatetracyclo[20.2.2.1^{5,7}.1^{9,13}]octacosa-1(25),22(26),23-trien-15-yl]methyl]thiophene-2-carboxamide, Thrombin heavy chain, Thrombin light chain | Authors: | Chinellato, M, Angelini, A, Nielsen, A, Heinis, C, Cendron, L. | Deposit date: | 2022-08-19 | Release date: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Crystal structure of Thrombin in complex with optimized macrocycles T1 and T3 To Be Published
|
|
7X3N
| Crystal structure of anti-mPEG h15-2b Fab | Descriptor: | 15-2b-H, 15-2b-L, 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL | Authors: | Chang, C.Y, Nguyen, T.M.T, Toh, S.I, Su, Y.C. | Deposit date: | 2022-03-01 | Release date: | 2023-03-01 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Structural determination of an antibody that specifically recognizes polyethylene glycol with a terminal methoxy group Commun Chem, 5, 2022
|
|
7XSV
| Crystal Structures of PIM1 in Complex with Macrocyclic Compound H3 | Descriptor: | 8-Methyl-2,5,20-trioxa-8,13,17-triazatetracyclo[11.10.2.014,19.021,25]pentacosa-1(24),14(19),15,17,21(25),22-hexaene, Serine/threonine-protein kinase pim-1 | Authors: | Shen, C, Xie, Y, Ren, X, Zhou, Y, Niu, H. | Deposit date: | 2022-05-15 | Release date: | 2022-07-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Design, synthesis, and bioactivity evaluation of macrocyclic benzo[b]pyrido[4,3-e][1,4]oxazine derivatives as novel Pim-1 kinase inhibitors. Bioorg.Med.Chem.Lett., 72, 2022
|
|
8B7A
| Tubulin - maytansinoid - 4 complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Boiarska, Z, Perez-Pena, H, Abel, A.-C, Marzullo, P, Alvarez-Bernad, B, Bonato, F, Santini, B, Horvath, D, Lucena-Agell, D, Vasile, F, Sironi, M, Diaz, F.J, Steinmetz, M.O, Prota, A.E, Piaraccini, S, Passarella, D. | Deposit date: | 2022-09-29 | Release date: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Maytansinol Functionalization: Towards Useful Probes for Studying Microtubule Dynamics. Chemistry, 29, 2023
|
|