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5P1C	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 95 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.347 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P89	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 342 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.269 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P1Q	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 109 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.17 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
7SF3	SARS-CoV-2 Main Protease (Mpro) in Complex with ML1006m Descriptor: (1R,2S,5S)-N-{(2S,3R)-3-hydroxy-4-(methylamino)-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase, CHLORIDE ION Authors: Westberg, M, Fernandez, D, Lin, M.Z. Deposit date: 2021-10-02 Release date: 2022-10-05 Last modified: 2024-04-17 Method: X-RAY DIFFRACTION (1.75 Å) Cite: An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations. Sci Transl Med, 16, 2024
5P8R	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 360 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.07 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P26	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 124 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.411 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
7SFH	SARS-CoV-2 Main Protease (Mpro) in Complex with ML102 Descriptor: (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-(3-phenylpropanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase, CALCIUM ION Authors: Westberg, M, Fernandez, D, Lin, M.Z. Deposit date: 2021-10-03 Release date: 2022-10-05 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.4 Å) Cite: Rational design of a new class of protease inhibitors for the potential treatment of coronavirus diseases To Be Published
5P2K	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 138 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.822 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P2Z	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 152 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.519 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
3CBX	The Dvl2 PDZ Domain in Complex with the C1 Inhibitory Peptide Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, Dishevelled-2 Authors: Appleton, B.A, Wiesmann, C. Deposit date: 2008-02-23 Release date: 2009-03-03 Last modified: 2023-08-30 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Inhibition of Wnt signaling by Dishevelled PDZ peptides Nat.Chem.Biol., 5, 2009
5P3D	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 166 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.18 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P3T	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 182 Descriptor: Endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.188 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
3CCW	Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors Descriptor: (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid, 3-hydroxy-3-methylglutaryl-coenzyme A reductase Authors: Pavlovsky, A, Sarver, R.W, Harris, M.S, Finzel, B.C. Deposit date: 2008-02-26 Release date: 2008-06-17 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase. J.Med.Chem., 51, 2008
8CNZ	mmLarE-[4Fe-4S] phased by Fe-SAD Descriptor: CHLORIDE ION, IODIDE ION, IRON/SULFUR CLUSTER, ... Authors: Pecqueur, L, Zecchin, P, Golinelli-Pimpaneau, B. Deposit date: 2023-02-24 Release date: 2024-01-31 Last modified: 2024-02-07 Method: X-RAY DIFFRACTION (3.6 Å) Cite: Structure-based insights into the mechanism of [4Fe-4S]-dependent sulfur insertase LarE. Protein Sci., 33, 2024
5P48	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 197 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.17 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P4L	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 210 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.079 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
3CD3	Crystal structure of phosphorylated human feline sarcoma viral oncogene homologue (v-FES) in complex with staurosporine and a consensus peptide Descriptor: CHLORIDE ION, Proto-oncogene tyrosine-protein kinase Fes/Fps, STAUROSPORINE, ... Authors: Filippakopoulos, P, Salah, E, Cooper, C, Picaud, S.S, Elkins, J.M, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) Deposit date: 2008-02-26 Release date: 2008-03-25 Last modified: 2023-11-15 Method: X-RAY DIFFRACTION (1.98 Å) Cite: Structural Coupling of SH2-Kinase Domains Links Fes and Abl Substrate Recognition and Kinase Activation Cell(Cambridge,Mass.), 134, 2008
5P50	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 225 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.119 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
8C6R	PBP AccA from A. tumefaciens Bo542 in apoform 4 Descriptor: 1,2-ETHANEDIOL, Agrocinopine utilization periplasmic binding protein AccA, DI(HYDROXYETHYL)ETHER, ... Authors: Morera, S, Vigouroux, A. Deposit date: 2023-01-12 Release date: 2024-01-24 Last modified: 2024-02-07 Method: X-RAY DIFFRACTION (1.884 Å) Cite: A highly conserved ligand-binding site for AccA transporters of antibiotic and quorum-sensing regulator in Agrobacterium leads to a different specificity. Biochem.J., 481, 2024
5P5I	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 243 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.18 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
5P5V	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 256 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.059 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
7SFB	SARS-CoV-2 Main Protease (Mpro) in Complex with ML101 Descriptor: 3C-like proteinase, DI(HYDROXYETHYL)ETHER, TRIETHYLENE GLYCOL, ... Authors: Westberg, M, Fernandez, D, Lin, M.Z. Deposit date: 2021-10-03 Release date: 2022-10-05 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Rational design of a new class of protease inhibitors for the potential treatment of coronavirus diseases To Be Published
5P6B	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 272 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.469 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016
7SFI	SARS-CoV-2 Main Protease (Mpro) in Complex with ML104 Descriptor: (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[N-(2,4,6-trifluorophenyl)glycyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase, CALCIUM ION, ... Authors: Westberg, M, Fernandez, D, Lin, M.Z. Deposit date: 2021-10-03 Release date: 2022-10-05 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.95 Å) Cite: Rational design of a new class of protease inhibitors for the potential treatment of coronavirus diseases To Be Published
5P6R	Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 288 Descriptor: endothiapepsin Authors: Schiebel, J, Heine, A, Klebe, G. Deposit date: 2016-06-28 Release date: 2016-08-03 Last modified: 2021-11-17 Method: X-RAY DIFFRACTION (1.269 Å) Cite: High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits. Structure, 24, 2016

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