5HCO
 
 | | Endothiapepsin in complex with hydrazide | | Descriptor: | 4-(dimethylamino)benzohydrazide, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Radeva, N, Heine, A, Klebe, G. | | Deposit date: | 2016-01-04 | | Release date: | 2017-01-11 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
|
|
7QB2
 | | Pim1 in complex with (E)-4-((6-amino-1-methyl-2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide | | Descriptor: | 4-[(E)-(6-azanyl-1-methyl-2-oxidanylidene-indol-3-ylidene)methyl]benzoic acid, GLYCEROL, Pimtide, ... | | Authors: | Hochban, P.M.M, Heine, A, Diederich, W.E. | | Deposit date: | 2021-11-18 | | Release date: | 2022-11-30 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.
Eur.J.Med.Chem., 245, 2023
|
|
7QFM
 | | Pim1 in complex with (E)-4-((2-oxoindolin-3-ylidene)methyl)benzoic acid and Pimtide | | Descriptor: | 4-[(~{E})-(2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid, GLYCEROL, Pimtide, ... | | Authors: | Hochban, P.M.M, Heine, A, Diederich, W.E. | | Deposit date: | 2021-12-06 | | Release date: | 2022-12-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Pose, duplicate, then elaborate: Steps towards increased affinity for inhibitors targeting the specificity surface of the Pim-1 kinase.
Eur.J.Med.Chem., 245, 2023
|
|
2BBF
 | | Crystal structure of tRNA-guanine transglycosylase (TGT) from Zymomonas mobilis in complex with 6-amino-3,7-dihydro-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-AMINO-3,7-DIHYDRO-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, ZINC ION, tRNA guanine transglycosylase | | Authors: | Stengl, B, Meyer, E.A, Heine, A, Brenk, R, Diederich, F, Klebe, G. | | Deposit date: | 2005-10-17 | | Release date: | 2007-04-24 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structures of tRNA-guanine transglycosylase (TGT) in complex with novel and potent inhibitors unravel pronounced induced-fit adaptations and suggest dimer formation upon substrate binding.
J.Mol.Biol., 370, 2007
|
|
7PFY
 | |
7PG1
 | |
7PFQ
 | |
7PGC
 | |
7PFZ
 | |
8R18
 | | Pim1 in complex with (E)-4-(4-hydroxystyryl)benzoic acid and Pimtide | | Descriptor: | (E)-4-(4-hydroxystyryl)benzoic acid, 1,2-ETHANEDIOL, GLYCEROL, ... | | Authors: | Hochban, P.M.M, Heine, A, Diederich, W.E. | | Deposit date: | 2023-11-01 | | Release date: | 2024-03-20 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | What doesn't fit is made to fit: Pim-1 kinase adapts to the configuration of stilbene-based inhibitors.
Arch Pharm, 357, 2024
|
|
5EGR
 | | tRNA guanine transglycosylase (TGT) in complex with an Immucillin derivative | | Descriptor: | 1,2-ETHANEDIOL, 2-azanyl-7-[(2~{S},3~{R},5~{S})-5-(hydroxymethyl)-3-oxidanyl-pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one, GLYCEROL, ... | | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | | Deposit date: | 2015-10-27 | | Release date: | 2016-11-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Synthesis of an Immucillin Derivative as a Class of tRNA-Guanine Transglycosylase Inhibitors: Exploration of a Transition State Analogous Binding Mode
To be Published
|
|
8R1N
 | |
5HS6
 | | Human 17beta-hydroxysteroid dehydrogenase type 14 in complex with Estrone | | Descriptor: | (9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one, 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | Deposit date: | 2016-01-25 | | Release date: | 2016-07-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | New Insights into Human 17 beta-Hydroxysteroid Dehydrogenase Type 14: First Crystal Structures in Complex with a Steroidal Ligand and with a Potent Nonsteroidal Inhibitor.
J.Med.Chem., 59, 2016
|
|
8R1T
 | | Pim1 in complex with 4-(4-aminophenethyl)benzoic acid and Pimtide | | Descriptor: | 4-(4-aminophenethyl)benzoic acid, GLYCEROL, Pimtide, ... | | Authors: | Hochban, P.M.M, Heine, A, Diederich, W.E. | | Deposit date: | 2023-11-02 | | Release date: | 2024-03-20 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | What doesn't fit is made to fit: Pim-1 kinase adapts to the configuration of stilbene-based inhibitors.
Arch Pharm, 357, 2024
|
|
1D5T
 | | GUANINE NUCLEOTIDE DISSOCIATION INHIBITOR, ALPHA-ISOFORM | | Descriptor: | GUANINE NUCLEOTIDE DISSOCIATION INHIBITOR, SULFATE ION | | Authors: | Peng, L, Zeng, K, Heine, A, Moyer, B, Greasley, S.E, Kuhn, P, Balch, W.E, Wilson, I.A. | | Deposit date: | 1999-10-11 | | Release date: | 2000-10-25 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | A new functional domain of guanine nucleotide dissociation inhibitor (alpha-GDI) involved in Rab recycling.
Traffic, 1, 2000
|
|
5EN4
 | | Complex of 17-beta-hydroxysteroid dehydrogenase type 14 with inhibitor. | | Descriptor: | 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ... | | Authors: | Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | Deposit date: | 2015-11-09 | | Release date: | 2016-11-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme.
J. Med. Chem., 59, 2016
|
|
5EG4
 | | BOVINE TRYPSIN IN COMPLEX WITH CYCLIC INHIBITOR | | Descriptor: | (13S,16R)-N-(4-carbamimidoylbenzyl)-16-((N-cyclohexylsulfamoyl)amino)-3,9,15-trioxo-2,10,14-triaza-6(1,4)-piperazina-1, 11(1,4)-dibenzenacycloheptadecaphane-13-carboxamide, ACETATE ION, ... | | Authors: | Knoerlein, A, Wagner, S, Heine, A, Steinmetzer, T, Klebe, G. | | Deposit date: | 2015-10-26 | | Release date: | 2016-07-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Optimization of Cyclic Plasmin Inhibitors: From Benzamidines to Benzylamines.
J.Med.Chem., 59, 2016
|
|
8R10
 | |
8R1P
 | |
1JGU
 | | STRUCTURAL BASIS FOR DISFAVORED ELIMINATION REACTION IN CATALYTIC ANTIBODY 1D4 | | Descriptor: | (2-AMINO-3-PHENYL-BICYCLO[2.2.1]HEPT-2-YL)-PHENYL-METHANONE, Antibody Heavy Chain, Antibody Light Chain, ... | | Authors: | Larsen, N.A, Heine, A, Crane, L, Cravatt, B.F, Lerner, R.A, Wilson, I.A. | | Deposit date: | 2001-06-26 | | Release date: | 2001-12-05 | | Last modified: | 2018-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis for a disfavored elimination reaction in catalytic antibody 1D4.
J.Mol.Biol., 314, 2001
|
|
1JGV
 | | STRUCTURAL BASIS FOR DISFAVORED ELIMINATION REACTION IN CATALYTIC ANTIBODY 1D4 | | Descriptor: | Antibody Heavy Chain, Antibody Light Chain | | Authors: | Larsen, N.A, Heine, A, Crane, L, Cravatt, B.F, Lerner, R.A, Wilson, I.A. | | Deposit date: | 2001-06-26 | | Release date: | 2001-12-05 | | Last modified: | 2018-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural basis for a disfavored elimination reaction in catalytic antibody 1D4.
J.Mol.Biol., 314, 2001
|
|
5DR1
 | |
7PEF
 | |
7PE0
 | | Crystal structure of IpgC in complex with J52 | | Descriptor: | 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide, CHLORIDE ION, Chaperone protein IpgC, ... | | Authors: | Gardonyi, M, Heine, A, Klebe, G. | | Deposit date: | 2021-08-09 | | Release date: | 2022-08-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal structure of IpgC in complex with J52
To be published
|
|
5DQ5
 | | Endothiapepsin in complex with fragment 209 | | Descriptor: | 3-[2-(4-methyl-1,2-oxazol-3-yl)ethyl]pyridine, ACETATE ION, Endothiapepsin, ... | | Authors: | Radeva, N, Heine, A, Klebe, G. | | Deposit date: | 2015-09-14 | | Release date: | 2016-09-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
to be published
|
|
