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5PZK	CRYSTAL STRUCTURE OF THE HEPATITIS C VIRUS NS5B RNA-DEPENDENT RNA POLYMERASE IN COMPLEX WITH 2-(4-FLUOROPHENYL)-N-METHYL-6-[(METHYLSULFONYL)AMINO]-5-(PROPAN-2-YLOXY)-1-BENZOFURAN-3-CARBOXAMIDE Descriptor: (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid, 2-(4-fluorophenyl)-N-methyl-6-[(methylsulfonyl)amino]-5-(propan-2-yloxy)-1-benzofuran-3-carboxamide, GLYCEROL, ... Authors: Sheriff, S. Deposit date: 2017-02-27 Release date: 2017-05-10 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Discovery of a Hepatitis C Virus NS5B Replicase Palm Site Allosteric Inhibitor (BMS-929075) Advanced to Phase 1 Clinical Studies. J. Med. Chem., 60, 2017
7X20	Crystal structure of non gastric H,K-ATPase alpha2 in (K+)E2-AlF state Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, POTASSIUM ION, Potassium-transporting ATPase alpha chain 2, ... Authors: Nakanishi, H, Abe, K. Deposit date: 2022-02-25 Release date: 2022-10-05 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (3.3 Å) Cite: Structure and function of H + /K + pump mutants reveal Na + /K + pump mechanisms. Nat Commun, 13, 2022
7X24	Cryo-EM structure of non gastric H,K-ATPase alpha2 SPWC mutant in (2K+)E2-AlF state Descriptor: 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ... Authors: Abe, K, Nakanishi, H, Young, V, Artigas, P. Deposit date: 2022-02-25 Release date: 2022-10-05 Method: ELECTRON MICROSCOPY (3.4 Å) Cite: Structure and function of H + /K + pump mutants reveal Na + /K + pump mechanisms. Nat Commun, 13, 2022
7X21	Cryo-EM structure of non gastric H,K-ATPase alpha2 K794A in (K+)E2-AlF state Descriptor: 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ... Authors: Nakanishi, H, Abe, K. Deposit date: 2022-02-25 Release date: 2022-10-05 Method: ELECTRON MICROSCOPY (2.8 Å) Cite: Structure and function of H + /K + pump mutants reveal Na + /K + pump mechanisms. Nat Commun, 13, 2022
5RD5	PanDDA analysis group deposition -- Endothiapepsin ground state model 27 Descriptor: ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... Authors: Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. Deposit date: 2020-03-24 Release date: 2020-06-03 Last modified: 2020-06-17 Method: X-RAY DIFFRACTION (1.15 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5RE3	PanDDA analysis group deposition -- Endothiapepsin ground state model 12 Descriptor: ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... Authors: Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. Deposit date: 2020-03-24 Release date: 2020-06-03 Last modified: 2020-06-17 Method: X-RAY DIFFRACTION (1.09 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5RC3	PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library F03a Descriptor: ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... Authors: Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. Deposit date: 2020-03-24 Release date: 2020-06-03 Last modified: 2020-06-17 Method: X-RAY DIFFRACTION (0.98 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5RBZ	PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library E05a Descriptor: 2-(2-methylphenyl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... Authors: Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. Deposit date: 2020-03-24 Release date: 2020-06-03 Last modified: 2020-06-17 Method: X-RAY DIFFRACTION (1.14 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5RCG	PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library H11a Descriptor: 1-cyclopentyl-3-[[(2~{S})-oxolan-2-yl]methyl]urea, ACETATE ION, DIMETHYL SULFOXIDE, ... Authors: Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. Deposit date: 2020-03-24 Release date: 2020-06-03 Last modified: 2020-06-17 Method: X-RAY DIFFRACTION (1.23 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5RCW	PanDDA analysis group deposition -- Endothiapepsin ground state model 18 Descriptor: ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... Authors: Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. Deposit date: 2020-03-24 Release date: 2020-06-03 Last modified: 2020-06-17 Method: X-RAY DIFFRACTION (1.04 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5RBT	PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library C11b Descriptor: ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... Authors: Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. Deposit date: 2020-03-24 Release date: 2020-06-03 Last modified: 2024-04-24 Method: X-RAY DIFFRACTION (1.12 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5RCA	PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library G08b Descriptor: ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... Authors: Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. Deposit date: 2020-03-24 Release date: 2020-06-03 Last modified: 2020-06-17 Method: X-RAY DIFFRACTION (1.04 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5RDJ	PanDDA analysis group deposition -- Endothiapepsin ground state model 43 Descriptor: ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... Authors: Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. Deposit date: 2020-03-24 Release date: 2020-06-03 Last modified: 2020-06-17 Method: X-RAY DIFFRACTION (0.93 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
7K0F	1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with a deuterated GC376 alpha-ketoamide analog (compound 5) Descriptor: 3C-like proteinase, N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-N~2~-[(benzyloxy)carbonyl]-L-leucinamide, TETRAETHYLENE GLYCOL Authors: Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Nguyen, H.N, Kim, Y, Chang, K.O, Groutas, W.C. Deposit date: 2020-09-04 Release date: 2021-01-13 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.65 Å) Cite: Postinfection treatment with a protease inhibitor increases survival of mice with a fatal SARS-CoV-2 infection. Proc.Natl.Acad.Sci.USA, 118, 2021
5RBU	PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library D01a Descriptor: 2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyridine, ACETATE ION, DIMETHYL SULFOXIDE, ... Authors: Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. Deposit date: 2020-03-24 Release date: 2020-06-03 Last modified: 2024-04-24 Method: X-RAY DIFFRACTION (1.01 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5RC9	PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library G03b Descriptor: 3-ethoxybenzene-1-carboximidamide, ACETATE ION, DIMETHYL SULFOXIDE, ... Authors: Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. Deposit date: 2020-03-24 Release date: 2020-06-03 Last modified: 2020-06-17 Method: X-RAY DIFFRACTION (1.08 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5RCP	PanDDA analysis group deposition -- Endothiapepsin ground state model 10 Descriptor: ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... Authors: Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. Deposit date: 2020-03-24 Release date: 2020-06-03 Last modified: 2020-06-17 Method: X-RAY DIFFRACTION (1.08 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5RBO	PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library A07a Descriptor: (2-aminopyridin-3-yl)methanol, ACETATE ION, DIMETHYL SULFOXIDE, ... Authors: Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. Deposit date: 2020-03-24 Release date: 2020-06-03 Last modified: 2024-04-24 Method: X-RAY DIFFRACTION (1.08 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5RD6	PanDDA analysis group deposition -- Endothiapepsin ground state model 28 Descriptor: ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... Authors: Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. Deposit date: 2020-03-24 Release date: 2020-06-03 Last modified: 2020-06-17 Method: X-RAY DIFFRACTION (1.13 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5RC2	PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library E11b Descriptor: DIMETHYL SULFOXIDE, Endothiapepsin, GLYCEROL, ... Authors: Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. Deposit date: 2020-03-24 Release date: 2020-06-03 Last modified: 2020-06-17 Method: X-RAY DIFFRACTION (0.97 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5RDN	PanDDA analysis group deposition -- Endothiapepsin ground state model 47 Descriptor: ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... Authors: Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. Deposit date: 2020-03-24 Release date: 2020-06-03 Last modified: 2020-06-17 Method: X-RAY DIFFRACTION (0.98 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5RCJ	PanDDA analysis group deposition -- Endothiapepsin ground state model 04 Descriptor: ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... Authors: Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. Deposit date: 2020-03-24 Release date: 2020-06-03 Last modified: 2020-06-17 Method: X-RAY DIFFRACTION (1 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5RCY	PanDDA analysis group deposition -- Endothiapepsin ground state model 20 Descriptor: ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... Authors: Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. Deposit date: 2020-03-24 Release date: 2020-06-03 Last modified: 2020-06-17 Method: X-RAY DIFFRACTION (1.11 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5RDD	PanDDA analysis group deposition -- Endothiapepsin ground state model 35 Descriptor: ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... Authors: Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. Deposit date: 2020-03-24 Release date: 2020-06-03 Last modified: 2020-06-17 Method: X-RAY DIFFRACTION (1.03 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
2QDM	Crystal structure of the HePTP catalytic domain C270S/D236A/Q314A mutant Descriptor: PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 7 Authors: Critton, D.A, Tortajada, A, Page, R. Deposit date: 2007-06-21 Release date: 2008-06-24 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (2.05 Å) Cite: Structural basis of substrate recognition by hematopoietic tyrosine phosphatase. To be published

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