5R2F
 
 | | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 02, DMSO-Free | | Descriptor: | Endothiapepsin | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.119 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5R2V
 | | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 19, DMSO-Free | | Descriptor: | Endothiapepsin | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.048 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5R3C
 | | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 36, DMSO-Free | | Descriptor: | Endothiapepsin | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (0.949 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5R3Q
 | | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 50, DMSO-Free | | Descriptor: | Endothiapepsin | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.009 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5R1W
 | | PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry C11, DMSO-free | | Descriptor: | Endothiapepsin, N-ethyl-N-(thiophene-2-carbonyl)-beta-alanine | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.077 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5R2D
 | | PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry H11, DMSO-free | | Descriptor: | 1-cyclopentyl-3-[[(2~{S})-oxolan-2-yl]methyl]urea, Endothiapepsin | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (0.919 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5R2T
 | | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 17, DMSO-Free | | Descriptor: | Endothiapepsin | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.009 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5R3B
 | | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 35, DMSO-Free | | Descriptor: | Endothiapepsin | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5R3P
 | | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 49, DMSO-Free | | Descriptor: | Endothiapepsin | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.077 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5R1T
 | | PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry A07, DMSO-free | | Descriptor: | (2-aminopyridin-3-yl)methanol, Endothiapepsin | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.187 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5R28
 | | PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry G08, DMSO-free | | Descriptor: | Endothiapepsin, N-ethyl-2-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.019 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5R2Q
 | | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 14, DMSO-Free | | Descriptor: | Endothiapepsin | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (1.038 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5R35
 | | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 29, DMSO-Free | | Descriptor: | Endothiapepsin | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (0.91 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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3TQD
 | | Structure of the 3-deoxy-D-manno-octulosonate cytidylyltransferase (kdsB) from Coxiella burnetii | | Descriptor: | 3-deoxy-manno-octulosonate cytidylyltransferase, ACETATE ION, NICKEL (II) ION | | Authors: | Franklin, M.C, Cheung, J, Rudolph, M, Cassidy, M, Gary, E, Burshteyn, F, Love, J. | | Deposit date: | 2011-09-09 | | Release date: | 2011-10-26 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural genomics for drug design against the pathogen Coxiella burnetii.
Proteins, 83, 2015
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5R3L
 | | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 45, DMSO-Free | | Descriptor: | Endothiapepsin | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-13 | | Release date: | 2020-06-03 | | Last modified: | 2020-07-08 | | Method: | X-RAY DIFFRACTION (0.94 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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3Q8T
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3UCL
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1QVX
 | | SOLUTION STRUCTURE OF THE FAT DOMAIN OF FOCAL ADHESION KINASE | | Descriptor: | Focal adhesion kinase 1 | | Authors: | Gao, G, Prutzman, K.C, King, M.L, DeRose, E.F, London, R.E, Schaller, M.D, Campbell, S.L. | | Deposit date: | 2003-08-29 | | Release date: | 2004-03-02 | | Last modified: | 2024-05-08 | | Method: | SOLUTION NMR | | Cite: | NMR Solution Structure of the Focal Adhesion Targeting Domain of Focal Adhesion Kinase in Complex with a Paxillin LD Peptide: EVIDENCE FOR A TWO-SITE BINDING MODEL.
J.Biol.Chem., 279, 2004
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3IQC
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1RTL
 | | CRYSTAL STRUCTURE OF HCV NS3 PROTEASE DOMAIN: NS4A PEPTIDE COMPLEX WITH COVALENTLY BOUND PYRROLIDINE-5,5-TRANSLACTAM INHIBITOR | | Descriptor: | N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLAMINO)CARBONYL]AMINO}-3-METHYLBUTANOYL)-2-(1-FORMYL-1-CYCLOBUTYL)PYRROLIDINYL]CYCLOPROPANECARBOXAMIDE, NS3 protease/helicase, NS4A COFACTOR, ... | | Authors: | Skarzynski, T, Somers, D.O.N. | | Deposit date: | 2003-12-10 | | Release date: | 2004-12-14 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Pyrrolidine-5,5-trans-lactams. 4. Incorporation of a P3/P4 urea leads to potent intracellular inhibitors of hepatitis C virus NS3/4A protease
Org.Lett., 5, 2003
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4Q0L
 | | Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII with inhibitor | | Descriptor: | 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 12, ZINC ION | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2014-04-02 | | Release date: | 2015-01-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX.
J.Med.Chem., 57, 2014
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4PVX
 | | Crystal structure of human FPPS in complex with [({4-[4-(cyclopropyloxy)phenyl]pyridin-2-yl}amino)methanediyl]bis(phosphonic acid) | | Descriptor: | Farnesyl pyrophosphate synthase, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Rodionov, D, Park, J, Lin, Y.-S, Tsantrizos, Y.S, Berghuis, A.M. | | Deposit date: | 2014-03-18 | | Release date: | 2015-04-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Crystallographic and thermodynamic characterization of phenylaminopyridine bisphosphonates binding to human farnesyl pyrophosphate synthase.
PLoS ONE, 12, 2017
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4PYX
 | | Crystal structure of human carbonic anhydrase isozyme II with inhibitor | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide, Carbonic anhydrase 2, ... | | Authors: | Smirnov, A, Manakova, E, Grazulis, S. | | Deposit date: | 2014-03-28 | | Release date: | 2015-01-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery and characterization of novel selective inhibitors of carbonic anhydrase IX.
J.Med.Chem., 57, 2014
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7AN4
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7ANJ
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