5DR7
 
 | | Endothiapepsin in complex with fragment 311 | | Descriptor: | (2R)-3-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one, ACETATE ION, Endothiapepsin, ... | | Authors: | Heine, A, Schiebel, J, Klebe, G. | | Deposit date: | 2015-09-15 | | Release date: | 2016-09-28 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.234 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
|
|
2WLY
 | | Chitinase A from Serratia marcescens ATCC990 in complex with Chitotrio-thiazoline. | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, 2-deoxy-2-(ethanethioylamino)-beta-D-glucopyranose, 3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL, ... | | Authors: | Taylor, E.J, Dennis, R.J, Macdonald, J.M, Tarling, C.A, Knapp, S, Withers, S.G, Davies, G.J. | | Deposit date: | 2009-06-29 | | Release date: | 2010-03-16 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Chitinase inhibition by chitobiose and chitotriose thiazolines.
Angew. Chem. Int. Ed. Engl., 49, 2010
|
|
1V9X
 | |
2X78
 | | Human foamy virus integrase - catalytic core. | | Descriptor: | INTEGRASE | | Authors: | Rety, S, Delelis, O, Rezabkova, L, Dubanchet, B, Legrand, P, Silhan, J, Lewit-Bentley, A. | | Deposit date: | 2010-02-24 | | Release date: | 2010-08-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Studies of the Catalytic Core of the Primate Foamy Virus (Pfv-1) Integrase
Acta Crystallogr.,Sect.F, 66, 2010
|
|
6EDS
 | | Structure of Cysteine-free Human Insulin-Degrading Enzyme in complex with Glucagon and Substrate-selective Macrocyclic Inhibitor 63 | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Tan, G.A, Seeliger, M.A, Maianti, J.P, Liu, D.R, Welsh, A.J. | | Deposit date: | 2018-08-10 | | Release date: | 2019-04-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.18071723 Å) | | Cite: | Substrate-selective inhibitors that reprogram the activity of insulin-degrading enzyme.
Nat.Chem.Biol., 15, 2019
|
|
7TRO
 | | Crystal structure of R14A-R20A human Galectin-7 mutant in presence of lactose | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Galectin-7, ... | | Authors: | Pham, N.T.H, Calmettes, C, Doucet, N. | | Deposit date: | 2022-01-29 | | Release date: | 2023-02-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of R14A-R20A human Galectin-7 mutant in presence of lactose
To Be Published
|
|
5DSQ
 | |
7IEZ
 | | Crystal structure of Endothiapepsin in complex with fragment EOS103253 from ECBL-96 | | Descriptor: | 1-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazol-3-amine, DIMETHYL SULFOXIDE, Endothiapepsin | | Authors: | Wollenhaupt, J, Benz, L.S, Jirgensons, A, Miletic, T, Mueller, U, Weiss, M.S. | | Deposit date: | 2025-06-05 | | Release date: | 2025-11-05 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | From fragments to follow-ups: rapid hit expansion by making use of EU-OPENSCREEN resources.
Rsc Med Chem, 2025
|
|
7FKQ
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P04E09 from the F2X-Universal Library | | Descriptor: | 1-[(2-chloro-4-methoxyphenyl)methyl]-1H-1,2,4-triazole, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | | Deposit date: | 2022-08-26 | | Release date: | 2022-11-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.
J.Med.Chem., 65, 2022
|
|
3E3B
 | |
1V79
 | | Crystal structures of adenosine deaminase complexed with potent inhibitors | | Descriptor: | 1-{(1R,2S)-1-[2-(2,3,-DICHLOROPHENYL)ETHYL]-2-HYDROXYPROPYL}-1H-IMIDAZOLE-4-CARBOXAMIDE, Adenosine deaminase, ZINC ION | | Authors: | Kinoshita, T. | | Deposit date: | 2003-12-14 | | Release date: | 2004-12-21 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-based design and synthesis of non-nucleoside, potent, and orally bioavailable adenosine deaminase inhibitors
J.Med.Chem., 47, 2004
|
|
4ASX
 | | Crystal structure of Activin receptor type-IIA (ACVR2A) kinase domain in complex with dihydro-Bauerine C | | Descriptor: | 1,2-ETHANEDIOL, 7,8-bis(chloranyl)-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one, ACTIVIN RECEPTOR TYPE-2A | | Authors: | Williams, E, Chaikuad, A, Canning, P, Kochan, G, Mahajan, P, Cooper, C.D.O, Beltrami, A, Krojer, T, Pohl, B, Bracher, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Bullock, A. | | Deposit date: | 2012-05-03 | | Release date: | 2012-05-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal Structure of Activin Receptor Type-Iia (Acvr2A) Kinase Domain in Complex with a Beta- Carboline Inhibitor
To be Published
|
|
7IEW
 | | Crystal structure of Endothiapepsin in complex with fragment EOS102818 from ECBL-96 | | Descriptor: | 1-(quinolin-3-yl)methanamine, Endothiapepsin | | Authors: | Wollenhaupt, J, Benz, L.S, Jirgensons, A, Miletic, T, Mueller, U, Weiss, M.S. | | Deposit date: | 2025-06-05 | | Release date: | 2025-11-05 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | From fragments to follow-ups: rapid hit expansion by making use of EU-OPENSCREEN resources.
Rsc Med Chem, 2025
|
|
5DSR
 | |
5JVD
 | | Tubulin-TUB092 complex | | Descriptor: | (2E)-3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Canela, M.-D, Noppen, S, Bueno, O, Prota, A.E, Bargsten, K, Saez-Calvo, G, Jimeno, M.-L, Benkheil, M, Ribatti, D, Velazquez, S, Camarasa, M.-J, Diaz, J.F, Steinmetz, M.O, Priego, E.-M, Perez-Perez, M.-J, Liekens, S. | | Deposit date: | 2016-05-11 | | Release date: | 2016-06-08 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.393 Å) | | Cite: | Antivascular and antitumor properties of the tubulin-binding chalcone TUB091.
Oncotarget, 8, 2017
|
|
3EUV
 | | Crystal structure of FTase(ALPHA-subunit; BETA-subunit DELTA C10, W102T, Y154T) in complex with BiotinGPP | | Descriptor: | (2E,6E)-3,7-dimethyl-8-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)octa-2,6-dien-1-yl trihydrogen diphosphate, Protein farnesyltransferase subunit beta, Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha, ... | | Authors: | Guo, Z, Nguyen, U.T.T, Delon, C, Bon, R.S, Blankenfeldt, W, Goody, R.S, Waldmann, H, Wolters, D, Alexandrov, K. | | Deposit date: | 2008-10-11 | | Release date: | 2009-07-07 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Analysis of the eukaryotic prenylome by isoprenoid affinity tagging
Nat.Chem.Biol., 5, 2009
|
|
5GMH
 | | Crystal structure of monkey TLR7 in complex with R848 | | Descriptor: | 1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhang, Z, Ohto, U, Shimizu, T. | | Deposit date: | 2016-07-14 | | Release date: | 2016-11-02 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Analysis Reveals that Toll-like Receptor 7 Is a Dual Receptor for Guanosine and Single-Stranded RNA
Immunity, 45, 2016
|
|
7FO6
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P07H04 from the F2X-Universal Library | | Descriptor: | 1-[(2S)-2-methylmorpholin-4-yl]-2-(thiophen-3-yl)ethan-1-one, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | | Deposit date: | 2022-08-26 | | Release date: | 2022-11-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.
J.Med.Chem., 65, 2022
|
|
4FUT
 | | Crystal structure of ATP bound MatB from Rhodopseudomonas palustris | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Rank, K.C, Crosby, H.A, Escalante-Semerena, J.C, Rayment, I. | | Deposit date: | 2012-06-28 | | Release date: | 2012-07-25 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-Guided Expansion of the Substrate Range of Methylmalonyl Coenzyme A Synthetase (MatB) of Rhodopseudomonas palustris.
Appl.Environ.Microbiol., 78, 2012
|
|
6KCN
 | | Crystal structure of plasmodium lysyl-tRNA synthetase in complex with a cladosporin derivative 4 | | Descriptor: | 3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)isochromen-1-one, GLYCEROL, LYSINE, ... | | Authors: | Zhou, J, Fang, P. | | Deposit date: | 2019-06-28 | | Release date: | 2020-04-08 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Atomic Resolution Analyses of Isocoumarin Derivatives for Inhibition of Lysyl-tRNA Synthetase.
Acs Chem.Biol., 15, 2020
|
|
2ZX8
 | | alpha-L-fucosidase complexed with inhibitor, F10-2C-O | | Descriptor: | Alpha-L-fucosidase, putative, N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}-1-benzofuran-2-carboxamide | | Authors: | Wu, H.-J, Ko, T.-P, Ho, C.-W, Lin, C.-H, Wang, A.H.-J. | | Deposit date: | 2008-12-19 | | Release date: | 2009-12-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Structural basis of alpha-fucosidase inhibition by iminocyclitols with K(i) values in the micro- to picomolar range.
Angew.Chem.Int.Ed.Engl., 49, 2010
|
|
3EBY
 | |
5DXA
 | |
5U2W
 | |
4B6C
 | | Structure of the M. smegmatis GyrB ATPase domain in complex with an aminopyrazinamide | | Descriptor: | 6-(3,4-dimethylphenyl)-3-[[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]amino]pyrazine-2-carboxamide, DNA gyrase subunit B,DNA gyrase subunit B,DNA gyrase subunit B, SODIUM ION | | Authors: | Tucker, J.A, Shirude, P.S, Madhavapeddi, P, Hussein, S, Basu, R, Ghorpade, S. | | Deposit date: | 2012-08-09 | | Release date: | 2013-01-23 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Aminopyrazinamides: novel and specific GyrB inhibitors that kill replicating and nonreplicating Mycobacterium tuberculosis.
ACS Chem. Biol., 8, 2013
|
|
