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5YFZ
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BU of 5yfz by Molmil
Plasmodium vivax SHMT bound with PLP-glycine and S-GS626
Descriptor: 2-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidin-4-yl]ethanoic acid, CHLORIDE ION, N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE], ...
Authors:Chitnumsub, P, Jaruwat, A, Leartsakulpanich, U, Schwertz, G, Diederich, F.
Deposit date:2017-09-22
Release date:2018-06-06
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.16 Å)
Cite:Potent Inhibitors of Plasmodial Serine Hydroxymethyltransferase (SHMT) Featuring a Spirocyclic Scaffold
ChemMedChem, 13, 2018
1Y5W
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tRNA-guanine Transglycosylase (TGT) in complex with 6-Amino-4-[2-(4-methylphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Descriptor: 6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Stengl, B, Meyer, E.A, Heine, A, Brenk, R, Diederich, F, Klebe, G.
Deposit date:2004-12-03
Release date:2005-12-13
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.58 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
1Y5V
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BU of 1y5v by Molmil
tRNA-Guanine Transglycosylase (TGT) in complex with 6-Amino-4-(2-phenylethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Descriptor: 6-AMINO-4-(2-PHENYLETHYL)-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Stengl, B, Meyer, E.A, Heine, A, Brenk, R, Diederich, F, Klebe, G.
Deposit date:2004-12-03
Release date:2005-12-13
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.58 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
1Y5X
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BU of 1y5x by Molmil
tRNA-guanine Transglycosylase (TGT) in complex with 6-Amino-4-[2-(4-methoxyphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Descriptor: 6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, Queuine tRNA-ribosyltransferase, ZINC ION
Authors:Stengl, B, Meyer, E.A, Heine, A, Brenk, R, Diederich, F, Klebe, G.
Deposit date:2004-12-03
Release date:2005-12-13
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.1 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
2QZR
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BU of 2qzr by Molmil
tRNA-Guanine Transglycosylase(TGT) in Complex with 6-amino-2-[(1-naphthylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Descriptor: 6-amino-2-[(1-naphthylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ...
Authors:Hoertner, S.R, Ritschel, T, Stengl, B, Kramer, C, Schweizer, W.B, Wagner, B, Kansy, M, Klebe, G, Diederich, F.
Deposit date:2007-08-17
Release date:2007-09-11
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Potent Inhibitors of tRNA-Guanine Transglycosylase, an Enzyme Linked to the Pathogenicity of the Shigella Bacterium: Charge-Assisted Hydrogen Bonding.
Angew.Chem.Int.Ed.Engl., 46, 2007
2BBF
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BU of 2bbf by Molmil
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
1Y8J
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BU of 1y8j by Molmil
Crystal Structure of human NEP complexed with an imidazo[4,5-c]pyridine inhibitor
Descriptor: 2-[(1S)-1-BENZYL-2-SULFANYLETHYL]-1H-IMIDAZO[4,5-C]PYRIDIN-5-IUM, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ...
Authors:Sahli, S, Frank, B, Schweizer, W.B, Diederich, F, Blum-Kaelin, D, Aebi, J.D, Bohm, H.J, Oefner, C, Dale, G.E.
Deposit date:2004-12-13
Release date:2005-06-07
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Second-Generation Inhibitors for the Metalloprotease Neprilysin Based on Bicyclic Heteroaromatic Scaffolds: Synthesis, Biological Activity, and X-ray Crystal Structure Analysis
HELV.CHIM.ACTA, 88, 2005
1Y3U
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BU of 1y3u by Molmil
TRYPSIN INHIBITOR COMPLEX
Descriptor: (1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL-1-ISOPROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BENZAMIDINE, CALCIUM ION, Trypsin, ...
Authors:Fokkens, J, Obst, U, Heine, A, Diederich, F, Klebe, G.
Deposit date:2004-11-26
Release date:2005-12-06
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural and Thermodynamic Characterisation of Protein-Inhibitor-Complexes of Thrombin and Trypsin Inhibitors
To be Published
5MRN
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BU of 5mrn by Molmil
Arabidopsis thaliana IspD Glu258Ala Mutant
Descriptor: 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic, CADMIUM ION, ...
Authors:Schwab, A, Illarionov, B, Frank, A, Kunfermann, A, Seet, M, Bacher, A, Witschel, M, Fischer, M, Groll, M, Diederich, F.
Deposit date:2016-12-23
Release date:2017-07-19
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2 Å)
Cite:Mechanism of Allosteric Inhibition of the Enzyme IspD by Three Different Classes of Ligands.
ACS Chem. Biol., 12, 2017
5MRQ
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BU of 5mrq by Molmil
Arabidopsis thaliana IspD Asp262Ala Mutant
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic, ...
Authors:Schwab, A, Illarionov, B, Frank, A, Kunfermann, A, Seet, M, Bacher, A, Witschel, M, Fischer, M, Groll, M, Diederich, F.
Deposit date:2016-12-23
Release date:2017-07-19
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Mechanism of Allosteric Inhibition of the Enzyme IspD by Three Different Classes of Ligands.
ACS Chem. Biol., 12, 2017
5MRM
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BU of 5mrm by Molmil
Arabidopsis thaliana IspD in complex with Isoxazole (4)
Descriptor: 2,4-bis(bromanyl)-6-[3-(trifluoromethyl)-1,2-oxazol-5-yl]phenol, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, ...
Authors:Schwab, A, Illarionov, B, Frank, A, Kunfermann, A, Seet, M, Bacher, A, Witschel, M, Fischer, M, Groll, M, Diederich, F.
Deposit date:2016-12-23
Release date:2017-07-19
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Mechanism of Allosteric Inhibition of the Enzyme IspD by Three Different Classes of Ligands.
ACS Chem. Biol., 12, 2017
5MRO
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BU of 5mro by Molmil
Arabidopsis thaliana IspD Glu258Ala mutant in complex with Azolopyrimidine (1)
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic, ...
Authors:Schwab, A, Illarionov, B, Frank, A, Kunfermann, A, Seet, M, Bacher, A, Witschel, M, Fischer, M, Groll, M, Diederich, F.
Deposit date:2016-12-23
Release date:2017-07-19
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Mechanism of Allosteric Inhibition of the Enzyme IspD by Three Different Classes of Ligands.
ACS Chem. Biol., 12, 2017
5MRP
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BU of 5mrp by Molmil
Arabidopsis thaliana IspD Glu258Ala mutant in complex with Azolopyrimidine (2)
Descriptor: 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic, 5-chloro-7-hydroxy-6-(phenylmethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile, ...
Authors:Schwab, A, Illarionov, B, Frank, A, Kunfermann, A, Seet, M, Bacher, A, Witschel, M, Fischer, M, Groll, M, Diederich, F.
Deposit date:2016-12-23
Release date:2017-07-19
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Mechanism of Allosteric Inhibition of the Enzyme IspD by Three Different Classes of Ligands.
ACS Chem. Biol., 12, 2017
6FSX
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BU of 6fsx by Molmil
The hit-and-return system enables efficient time-resolved serial synchrotron crystallography
Descriptor: Fluoroacetate dehalogenase
Authors:Schulz, E.C, Mehrabi, P, Mueller-werkmeiser, H, Tellkamp, F, Jha, A, Stuart, W, Persch, E, De Gasparo, R, Diederich, F, Pai, E, Miller, D.
Deposit date:2018-02-20
Release date:2018-10-24
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The hit-and-return system enables efficient time-resolved serial synchrotron crystallography.
Nat. Methods, 15, 2018
6GXT
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BU of 6gxt by Molmil
The hit-and-return system enables efficient time-resolved serial synchrotron crystallography: FAcD2052MS after reaction initiation
Descriptor: Fluoroacetate dehalogenase, fluoroacetic acid
Authors:Schulz, E.C, Mehrabi, P, Mueller-Werkmeister, H, Tellkamp, F, Stuart, W, Persch, E, De Gasparo, R, Diederich, F, Pai, E.F, Miller, R.J.D.
Deposit date:2018-06-27
Release date:2018-10-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:The hit-and-return system enables efficient time-resolved serial synchrotron crystallography.
Nat. Methods, 15, 2018
6GXD
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BU of 6gxd by Molmil
The hit-and-return system enables efficient time-resolved serial synchrotron crystallography: FAcD752MS after reaction initiation
Descriptor: CHLORIDE ION, fluoroacetate dehalogenase, fluoroacetic acid
Authors:Schulz, E.C, Mehrabi, P, Mueller-Werkmeister, H, Tellkamp, F, Stuart, W, Persch, E, De Gasparo, R, Diederich, F, Pai, E.F, Miller, R.J.D.
Deposit date:2018-06-27
Release date:2018-10-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The hit-and-return system enables efficient time-resolved serial synchrotron crystallography.
Nat. Methods, 15, 2018
6GXH
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BU of 6gxh by Molmil
The hit-and-return system enables efficient time-resolved serial synchrotron crystallography: FAcD 0MS after reaction initiation
Descriptor: Fluoroacetate dehalogenase
Authors:Schulz, E.C, Mehrabi, P, Mueller-Werkmeister, H, Tellkamp, F, Stuart, W, Persch, E, De Gasparo, R, Diederich, F, Pai, E.F, Miller, R.J.D.
Deposit date:2018-06-27
Release date:2018-10-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.802 Å)
Cite:The hit-and-return system enables efficient time-resolved serial synchrotron crystallography.
Nat. Methods, 15, 2018
6GXL
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BU of 6gxl by Molmil
The hit-and-return system enables efficient time-resolved serial synchrotron crystallography: RADDAM2
Descriptor: Fluoroacetate dehalogenase
Authors:Schulz, E.C, Mehrabi, P, Mueller-Werkmeister, H, Tellkamp, F, Stuart, W, Persch, E, De Gasparo, R, Diederich, F, Pai, E.F, Miller, R.J.D.
Deposit date:2018-06-27
Release date:2018-10-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The hit-and-return system enables efficient time-resolved serial synchrotron crystallography.
Nat. Methods, 15, 2018
6GXF
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BU of 6gxf by Molmil
The hit-and-return system enables efficient time-resolved serial synchrotron crystallography: RADDAM1
Descriptor: Fluoroacetate dehalogenase
Authors:Schulz, E.C, Mehrabi, P, Mueller-Werkmeister, H, Tellkamp, F, Stuart, W, Persch, E, De Gasparo, R, Diederich, F, Pai, E.F, Miller, R.J.D.
Deposit date:2018-06-27
Release date:2018-10-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The hit-and-return system enables efficient time-resolved serial synchrotron crystallography.
Nat. Methods, 15, 2018
1S38
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BU of 1s38 by Molmil
CRYSTAL STRUCTURE OF TGT IN COMPLEX WITH 2-AMINO-8-METHYLQUINAZOLIN-4(3H)-ONE
Descriptor: 2-AMINO-8-METHYLQUINAZOLIN-4(3H)-ONE, ZINC ION, tRNA guanine transglycosylase
Authors:Meyer, E.A, Furler, M, Diederich, F, Brenk, R, Klebe, G.
Deposit date:2004-01-12
Release date:2004-07-27
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Synthesis and In vitro Evaluation of 2-Aminoquinazolin-4(3H)-one-based Inhibitors for tRNA-Guanine Transglycosylase (TGT)
HELV.CHIM.ACTA, 87, 2004
2BOK
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BU of 2bok by Molmil
Factor Xa - cation
Descriptor: COAGULATION FACTOR X, SODIUM ION, [AMINO (4-{(3AS,4R,8AS,8BR)-1,3-DIOXO-2- [3-(TRIMETHYLAMMONIO) PROPYL]DECAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL}PHENYL) METHYLENE]AMMONIUM
Authors:Morgenthaler, M, Schaerer, K, Paulini, R, Obst-Sander, U, Banner, D.W, Schlatter, D, Benz, J, Stihle, M, Diederich, F.
Deposit date:2005-04-12
Release date:2005-06-16
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Quantification of Cation-Pi Interactions in Protein-Ligand Complexes: Crystal-Structure Analysis of Factor Xa Bound to a Quaternary Ammonium Ion Ligand
Angew.Chem.Int.Ed.Engl., 44, 2005
2CN0
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BU of 2cn0 by Molmil
Complex of Recombinant Human Thrombin with a Designed Inhibitor
Descriptor: 4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMIDINE, CALCIUM ION, HIRUDIN IIA, ...
Authors:Hoffmann-Roder, A, Schweizer, E, Egger, J, Seiler, P, Obst-Sander, U, Wagner, B, Kansy, M, Banner, D.W, Diederich, F.
Deposit date:2006-05-17
Release date:2006-11-06
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Mapping the Fluorophilicity of a Hydrophobic Pocket: Synthesis and Biological Evaluation of Tricyclic Thrombin Inhibitors Directing Fluorinated Alkyl Groups Into the P Pocket
Chemmedchem, 1, 2006
2CF9
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BU of 2cf9 by Molmil
Complex of recombinant human thrombin with an inhibitor
Descriptor: 4-[(1R,3AS,4R,8AS,8BR)-1-ISOPROPYL-2-(4-METHOXYBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE, CALCIUM ION, HIRUDIN IIIA, ...
Authors:Schweizer, E, Hoffmann-Roeder, A, Olsen, J.A, Obst-Sander, U, Wagner, B, Kansy, M, Banner, D.W, Diederich, F.
Deposit date:2006-02-17
Release date:2006-06-14
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Multipolar Interactions in the D Pocket of Thrombin: Large Differences between Tricyclic Imide and Lactam Inhibitors.
Org.Biomol.Chem., 4, 2006
2CF8
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BU of 2cf8 by Molmil
Complex of recombinant human thrombin with an inhibitor
Descriptor: 4- [(1R,3AS,4R,8AS,8BR)- 2- (4-CHLOROBENZYL)- 1- ISOPROPYL- 3- OXODECAHYDROPYRROLO[3,4- A]PYRROLIZIN- 4- YL]BENZENECARBOXIMIDAMIDE, CALCIUM ION, HIRUDIN IIIA, ...
Authors:Schweizer, E, Hoffmann-Roeder, A, Olsen, J.A, Obst-Sander, U, Wagner, B, Kansy, M, Banner, D.W, Diederich, F.
Deposit date:2006-02-17
Release date:2006-06-14
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Multipolar Interactions in the D Pocket of Thrombin: Large Differences between Tricyclic Imide and Lactam Inhibitors.
Org.Biomol.Chem., 4, 2006
4NEW
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BU of 4new by Molmil
Crystal structure of Trypanothione Reductase from Trypanosoma cruzi in complex with inhibitor EP127 (5-{5-[1-(PYRROLIDIN-1-YL)CYCLOHEXYL]-1,3-THIAZOL-2-YL}-1H-INDOLE)
Descriptor: 5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole, FLAVIN-ADENINE DINUCLEOTIDE, Trypanothione reductase, ...
Authors:Persch, E, Bryson, S, Pai, E.F, Krauth-Siegel, R.L, Diederich, F.
Deposit date:2013-10-30
Release date:2014-05-14
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Binding to large enzyme pockets: small-molecule inhibitors of trypanothione reductase.
Chemmedchem, 9, 2014

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