7KRU
 
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4NUP
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7KRV
 | | Stimulating state of disulfide-bridged Hsp70 DnaK | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Chaperone protein DnaK fused with substrate peptide, MAGNESIUM ION, ... | | Authors: | Wang, W, Hendrickson, W.A. | | Deposit date: | 2020-11-20 | | Release date: | 2021-09-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Conformational equilibria in allosteric control of Hsp70 chaperones.
Mol.Cell, 81, 2021
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7KRT
 | | Restraining state of a truncated Hsp70 DnaK | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Chaperone protein DnaK, MAGNESIUM ION | | Authors: | Wang, W, Hendrickson, W.A. | | Deposit date: | 2020-11-20 | | Release date: | 2021-09-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Conformational equilibria in allosteric control of Hsp70 chaperones.
Mol.Cell, 81, 2021
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7BKR
 | | Endothiapepsin structure obtained at 298K and 40 mM DMSO from a dataset collected with JUNGFRAU detector | | Descriptor: | DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Engilberge, S, Huang, C.-Y, Leonarski, F, Wojdyla, J.A, Marsh, M, Olieric, V, Wang, M. | | Deposit date: | 2021-01-17 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Endothiapepsin structure obtained at 298K and 40 mM DMSO from a dataset collected with JUNGFRAU detector
To Be Published
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4NM5
 | | Crystal structure of GSK-3/Axin complex bound to phosphorylated Wnt receptor LRP6 c-motif | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Axin-1, CHLORIDE ION, ... | | Authors: | Stamos, J.L, Chu, M.L.-H, Enos, M.D, Shah, N, Weis, W.I. | | Deposit date: | 2013-11-14 | | Release date: | 2014-03-26 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis of GSK-3 inhibition by N-terminal phosphorylation and by the Wnt receptor LRP6.
Elife, 3, 2014
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5UGG
 | | Protease Inhibitor | | Descriptor: | Nalpha-[trans-4-(aminomethyl)cyclohexane-1-carbonyl]-N-octyl-O-[(quinolin-2-yl)methyl]-L-tyrosinamide, Plasminogen | | Authors: | Law, R.H.P, Wu, G, Whisstock, J.C. | | Deposit date: | 2017-01-08 | | Release date: | 2017-05-31 | | Last modified: | 2020-01-08 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | X-ray crystal structure of plasmin with tranexamic acid-derived active site inhibitors.
Blood Adv, 1, 2017
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7KXW
 | | Crystal structure of DCLK1-KD in complex with DCLK1-IN-1 | | Descriptor: | 2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5-(2,2,2-trifluoroethyl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, DI(HYDROXYETHYL)ETHER, Serine/threonine-protein kinase DCLK1, ... | | Authors: | Patel, O, Lucet, I. | | Deposit date: | 2020-12-05 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.002 Å) | | Cite: | Structural basis for small molecule targeting of Doublecortin Like Kinase 1 with DCLK1-IN-1.
Commun Biol, 4, 2021
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7BKV
 | | Endothiapepsin structure obtained at 100K with fragment AC39729 bound | | Descriptor: | 5-fluoranylpyridin-2-amine, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Engilberge, S, Huang, C.-Y, Smith, K.M.L, Eris, D, Marsh, M, Wang, M, Wojdyla, J.A. | | Deposit date: | 2021-01-17 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Endothiapepsin structure obtained at 100K with fragment AC39729 bound
To Be Published
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4NY5
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8EZG
 | | Monobody 12D1 bound to KRAS(G12D) | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Hattori, T, Glasser, E, Akkapeddi, P, Ketavarapu, G, Teng, K.W, Koide, A, Koide, S. | | Deposit date: | 2022-10-31 | | Release date: | 2023-07-19 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Exploring switch II pocket conformation of KRAS(G12D) with mutant-selective monobody inhibitors.
Proc.Natl.Acad.Sci.USA, 120, 2023
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6D0E
 | | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-084-13 | | Descriptor: | (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate, Protease | | Authors: | Yedidi, R.S, Hayashi, H, Ghosh, A.K, Mitsuya, H. | | Deposit date: | 2018-04-10 | | Release date: | 2019-05-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Novel Central Nervous System (CNS)-Targeting Protease Inhibitors for Drug-Resistant HIV Infection and HIV-Associated CNS Complications.
Antimicrob.Agents Chemother., 63, 2019
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7BKU
 | | Endothiapepsin structure obtained at 100K with fragment JFD03909 bound | | Descriptor: | 1,10-PHENANTHROLINE, DIMETHYL SULFOXIDE, Endothiapepsin | | Authors: | Engilberge, S, Huang, C.-Y, Smith, K.M.L, Eris, D, Marsh, M, Wang, M, Wojdyla, J.A. | | Deposit date: | 2021-01-17 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Endothiapepsin structure obtained at 100K with fragment JFD03909 bound
To Be Published
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8F0M
 | | Monobody 12D5 bound to KRAS(G12D) | | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | Authors: | Hattori, T, Glasser, E, Akkapeddi, P, Ketavarapu, G, Teng, K.W, Koide, A, Koide, S. | | Deposit date: | 2022-11-03 | | Release date: | 2023-07-19 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Exploring switch II pocket conformation of KRAS(G12D) with mutant-selective monobody inhibitors.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8F91
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7KX8
 | | Crystal structure of DCLK1-Cter in complex with FMF-03-055-1 | | Descriptor: | 5-ethyl-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Serine/threonine-protein kinase DCLK1 | | Authors: | Patel, O, Lucet, I. | | Deposit date: | 2020-12-03 | | Release date: | 2021-09-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural basis for small molecule targeting of Doublecortin Like Kinase 1 with DCLK1-IN-1.
Commun Biol, 4, 2021
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5UF8
 | | Crystal structure of the ARF family small GTPase ARF2 from Candida albicans in complex with GDP | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Potential ADP-ribosylation factor | | Authors: | Stogios, P.J, Skarina, T, Di Leo, R, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2017-01-03 | | Release date: | 2017-01-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.872 Å) | | Cite: | Crystal structure of the ARF family small GTPase ARF2 from Candida albicans in complex with GDP
To Be Published
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7BKS
 | | 100K endothiapepsin structure obtained in presence of 40 mM DMSO | | Descriptor: | DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Engilberge, S, Huang, C.-Y, Smith, K.M.L, Eris, D, Marsh, M, Wang, M, Wojdyla, J.A. | | Deposit date: | 2021-01-17 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | 100K endothiapepsin structure obtained in presence of 40 mM DMSO
To Be Published
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5UFQ
 | | K-RasG12D(GNP)/R11.1.6 complex | | Descriptor: | CADMIUM ION, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Parker, J.A, Mattos, C. | | Deposit date: | 2017-01-05 | | Release date: | 2017-08-02 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.199 Å) | | Cite: | An engineered protein antagonist of K-Ras/B-Raf interaction.
Sci Rep, 7, 2017
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5YEL
 | | Crystal structure of CTCF ZFs6-11-gb7CSE | | Descriptor: | DNA (26-MER), Transcriptional repressor CTCF, ZINC ION | | Authors: | Yin, M, Wang, J, Wang, M, Li, X, Wang, Y. | | Deposit date: | 2017-09-18 | | Release date: | 2017-11-29 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.96 Å) | | Cite: | Molecular mechanism of directional CTCF recognition of a diverse range of genomic sites
Cell Res., 27, 2017
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8EOH
 | | crystal structure of human Cytochrome P450 8B1 in complex with a C12-Pyridine Containing Steroid | | Descriptor: | 12-(pyridin-3-yl)-8alpha,10alpha,13alpha,14beta-androsta-4,11-diene-3,17-dione, 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Liu, J, Scott, E.E. | | Deposit date: | 2022-10-03 | | Release date: | 2023-08-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Pyridine-containing substrate analogs are restricted from accessing the human cytochrome P450 8B1 active site by tryptophan 281.
J.Biol.Chem., 299, 2023
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6CDL
 | | HIV-1 wild type protease with GRL-03214A, 6-5-5-ring fused umbrella-like tetrahydropyranofuran as the P2-ligand, a cyclopropylaminobenzothiazole as the P2'-ligand and 3,5-difluorophenylmethyl as the P1-ligand | | Descriptor: | (2aR,4S,4aR,7aR,7bR)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2018-02-08 | | Release date: | 2018-05-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Design and Synthesis of Highly Potent HIV-1 Protease Inhibitors Containing Tricyclic Fused Ring Systems as Novel P2 Ligands: Structure-Activity Studies, Biological and X-ray Structural Analysis.
J. Med. Chem., 61, 2018
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8EKT
 | | CYP51 from Acanthamoeba castellanii in complex with the tetrazole-based IND inhibitor VT-1161(VT1) | | Descriptor: | (R)-2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl)pyridin-2-yl)propan-2-ol, PROTOPORPHYRIN IX CONTAINING FE, sterol 14a-demethylase | | Authors: | Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I. | | Deposit date: | 2022-09-21 | | Release date: | 2023-08-02 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Identification of Potent and Selective Inhibitors of Acanthamoeba : Structural Insights into Sterol 14 alpha-Demethylase as a Key Drug Target.
J.Med.Chem., 67, 2024
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4O0U
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7BKZ
 | | Endothiapepsin structure obtained at 298K after a soaking with fragment AC39729 from a dataset collected with JUNGFRAU detector | | Descriptor: | DIMETHYL SULFOXIDE, Endothiapepsin | | Authors: | Engilberge, S, Huang, C.-Y, Leonarski, F, Wojdyla, J.A, Marsh, M, Olieric, V, Wang, M. | | Deposit date: | 2021-01-17 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Endothiapepsin structure obtained at 298K after a soaking with fragment AC39729 from a dataset collected with JUNGFRAU detector
To Be Published
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