4Y4Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4y4z by Molmil](/molmil-images/mine/4y4z) | Endothiapepsin in complex with fragment 73 | Descriptor: | (1Z)-N,N-diethylethanimidamide, 1,2-ETHANEDIOL, ACETATE ION, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
4Y58
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4y58 by Molmil](/molmil-images/mine/4y58) | |
4Y5K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4y5k by Molmil](/molmil-images/mine/4y5k) | Endothiapepsin in complex with fragment 274 | Descriptor: | (1S)-2-amino-1-(4-fluorophenyl)ethanol, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Wang, X, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.439 Å) | Cite: | Crystallographic Fragment Sreening of an Entire Library to be published
|
|
4YD5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4yd5 by Molmil](/molmil-images/mine/4yd5) | Endothiapepsin in complex with fragment 236 | Descriptor: | 1-(2-chloro-5-nitrophenyl)-N-methylmethanamine, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Stieler, M, Heine, A, Klebe, G. | Deposit date: | 2015-02-20 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.209 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
4KWO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4kwo by Molmil](/molmil-images/mine/4kwo) | tRNA guanine transglycosylase (TGT) in complex with Furanoside-Based lin-Benzoguanine 3 | Descriptor: | GLYCEROL, Queuine tRNA-ribosyltransferase, ZINC ION, ... | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | Deposit date: | 2013-05-24 | Release date: | 2014-12-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Replacement of Water Molecules in a Phosphate Binding Site by Furanoside-Appended lin-Benzoguanine Ligands of tRNA-Guanine Transglycosylase (TGT). Chemistry, 21, 2015
|
|
6EH3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6eh3 by Molmil](/molmil-images/mine/6eh3) | |
4YD7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4yd7 by Molmil](/molmil-images/mine/4yd7) | Endothiapepsin in complex with fragment 255 | Descriptor: | 2-(imidazo[1,2-a]pyridin-2-yl)-N-phenylacetamide, ACETATE ION, Endothiapepsin, ... | Authors: | Stieler, M, Heine, A, Klebe, G. | Deposit date: | 2015-02-21 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.419 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
4Y5A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4y5a by Molmil](/molmil-images/mine/4y5a) | Endothiapepsin in complex with fragment 206 | Descriptor: | 1,2-ETHANEDIOL, 1-[5-(trifluoromethyl)furan-2-yl]methanamine, ACETATE ION, ... | Authors: | Ehrmann, F.R, Huschmann, F.U, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Crystallographic Fragment Sreening of an Entire Library To Be Published
|
|
4Y5L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4y5l by Molmil](/molmil-images/mine/4y5l) | Endothiapepsin in its apo form | Descriptor: | ACETATE ION, DI(HYDROXYETHYL)ETHER, Endothiapepsin, ... | Authors: | Schiebel, J, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (0.99 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
4YCT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4yct by Molmil](/molmil-images/mine/4yct) | |
4YD3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4yd3 by Molmil](/molmil-images/mine/4yd3) | Endothiapepsin in complex with fragment 224 | Descriptor: | 2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Stieler, M, Heine, A, Klebe, G. | Deposit date: | 2015-02-20 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.248 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
1K5H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1k5h by Molmil](/molmil-images/mine/1k5h) | 1-deoxy-D-xylulose-5-phosphate reductoisomerase | Descriptor: | 1-deoxy-D-xylulose-5-phosphate reductoisomerase | Authors: | Reuter, K, Sanderbrand, S, Jomaa, H, Wiesner, J, Steinbrecher, I, Beck, E, Hintz, M, Klebe, G, Stubbs, M.T. | Deposit date: | 2001-10-10 | Release date: | 2002-02-27 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of 1-deoxy-D-xylulose-5-phosphate reductoisomerase, a crucial enzyme in the non-mevalonate pathway of isoprenoid biosynthesis. J.Biol.Chem., 277, 2002
|
|
6EH2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6eh2 by Molmil](/molmil-images/mine/6eh2) | Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp032 and AMP | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ADENOSINE MONOPHOSPHATE, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Mueller, J.M, Heine, A, Klebe, G. | Deposit date: | 2017-09-12 | Release date: | 2018-10-10 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage Acs Omega, 2019
|
|
4Y50
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4y50 by Molmil](/molmil-images/mine/4y50) | |
6EGW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6egw by Molmil](/molmil-images/mine/6egw) | Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp017 and RKp117 | Descriptor: | [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid, alpha-D-ribofuranose, cAMP-dependent protein kinase catalytic subunit alpha, ... | Authors: | Mueller, J.M, Heine, A, Klebe, G. | Deposit date: | 2017-09-12 | Release date: | 2018-10-10 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage Acs Omega, 2019
|
|
5EGR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5egr by Molmil](/molmil-images/mine/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
|
|
1K4H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1k4h by Molmil](/molmil-images/mine/1k4h) | CRYSTAL STRUCTURE OF TRNA-GUANINE TRANSGLYCOSYLASE (TGT) COMPLEXED WITH 2,6-Diamino-8-propylsulfanylmethyl-3H-quinazoline-4-one | Descriptor: | 2,6-DIAMINO-8-PROPYLSULFANYLMETHYL-3H-QUINAZOLINE-4-ONE, TRNA-GUANINE-TRANSGLYCOSYLASE, ZINC ION | Authors: | Brenk, R, Meyer, E.A, Castellano, R.K, Furler, M, Stubbs, M.T, Klebe, G, Diederich, F. | Deposit date: | 2001-10-08 | Release date: | 2002-04-24 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | De novo design, synthesis, and in vitro evaluation of inhibitors for prokaryotic tRNA-guanine transglycosylase: a dramatic sulfur effect on binding affinity. Chembiochem, 3, 2002
|
|
6ERU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6eru by Molmil](/molmil-images/mine/6eru) | |
6EM2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6em2 by Molmil](/molmil-images/mine/6em2) | Crystal structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with Fasudil | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, cAMP-dependent protein kinase catalytic subunit alpha | Authors: | Mueller, J.M, Heine, A, Klebe, G. | Deposit date: | 2017-10-01 | Release date: | 2018-10-10 | Last modified: | 2019-05-15 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage Acs Omega, 2019
|
|
6EMA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ema by Molmil](/molmil-images/mine/6ema) | |
1K4G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1k4g by Molmil](/molmil-images/mine/1k4g) | CRYSTAL STRUCTURE OF TRNA-GUANINE TRANSGLYCOSYLASE (TGT) COMPLEXED WITH 2,6-DIAMINO-8-(1H-IMIDAZOL-2-YLSULFANYLMETHYL)-3H-QUINAZOLINE-4-ONE | Descriptor: | 2,6-DIAMINO-8-(1H-IMIDAZOL-2-YLSULFANYLMETHYL)-3H-QUINAZOLINE-4-ONE, TRNA-GUANINE TRANSGLYCOSYLASE, ZINC ION | Authors: | Brenk, R, Meyer, E.A, Castellano, R.K, Furler, M, Stubbs, M.T, Klebe, G, Diederich, F. | Deposit date: | 2001-10-08 | Release date: | 2002-04-24 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | De novo design, synthesis, and in vitro evaluation of inhibitors for prokaryotic tRNA-guanine transglycosylase: a dramatic sulfur effect on binding affinity. ChemBioChem, 3, 2002
|
|
6ERV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6erv by Molmil](/molmil-images/mine/6erv) | |
6ERT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ert by Molmil](/molmil-images/mine/6ert) | |
4Y3H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4y3h by Molmil](/molmil-images/mine/4y3h) | |
4Y5B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4y5b by Molmil](/molmil-images/mine/4y5b) | Endothiapepsin in complex with fragment 261 | Descriptor: | 2-({[(1S)-1-cyclopropylethyl](methyl)amino}methyl)quinazolin-4(3H)-one, ACETATE ION, DIMETHYL SULFOXIDE, ... | Authors: | Wang, X, Heine, A, Klebe, G. | Deposit date: | 2015-02-11 | Release date: | 2016-03-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Crystallographic Fragment Sreening of an Entire Library to be published
|
|