5XMR
 
 | | Plasmodium vivax SHMT(C346A) bound with PLP-glycine and GS395 | | Descriptor: | (4~{S})-6-azanyl-3-methyl-4-[3-[4-(phenylmethyl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-2~{H}-pyrano[2 ,3-c]pyrazole-5-carbonitrile, 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: | 2017-05-16 | | Release date: | 2017-11-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs
Chemistry, 23, 2017
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5YG4
 | | Plasmodium vivax SHMT bound with PLP-glycine and S-GS849 | | Descriptor: | 2-[1-[(3~{S})-6'-azanyl-5'-cyano-7-fluoranyl-2,2,3'-trimethyl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5-yl]piperidin-4-yl]ethanoic acid, CHLORIDE ION, GLYCEROL, ... | | 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 (2.3 Å) | | Cite: | Potent Inhibitors of Plasmodial Serine Hydroxymethyltransferase (SHMT) Featuring a Spirocyclic Scaffold
ChemMedChem, 13, 2018
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5YG2
 | | Plasmodium vivax SHMT bound with PLP-glycine and GS705 | | Descriptor: | 3-[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]propanoic 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 (2.2 Å) | | Cite: | Potent Inhibitors of Plasmodial Serine Hydroxymethyltransferase (SHMT) Featuring a Spirocyclic Scaffold
ChemMedChem, 13, 2018
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5YG3
 | | Plasmodium vivax SHMT bound with PLP-glycine and S-GS834 | | Descriptor: | (3~{S})-6'-azanyl-7-fluoranyl-2,2,3'-trimethyl-5-pyridin-4-yl-spiro[1~{H}-indene-3,4'-2~{H}-pyrano[2,3-c]pyrazole]-5'-carbonitrile, 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 (2.4 Å) | | Cite: | Potent Inhibitors of Plasmodial Serine Hydroxymethyltransferase (SHMT) Featuring a Spirocyclic Scaffold
ChemMedChem, 13, 2018
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5XMT
 | | Plasmodium vivax SHMT bound with PLP-glycine and GS380 | | Descriptor: | (4~{S})-6-azanyl-4-[3-(2-cyanophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile, 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: | 2017-05-16 | | Release date: | 2017-11-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs
Chemistry, 23, 2017
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5XMV
 | | Plasmodium vivax SHMT bound with PLP-glycine and GS362 | | Descriptor: | (4~{S})-6-azanyl-4-[3-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5- carbonitrile, 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: | 2017-05-16 | | Release date: | 2017-11-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs
Chemistry, 23, 2017
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5YFZ
 | | 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
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5XMQ
 | | Plasmodium vivax SHMT(C346A) bound with PLP-glycine and MF011 | | Descriptor: | 4-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]-~{N}-methyl-~{N}-(phenylmethyl)benzenesulfonamide, 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: | 2017-05-16 | | Release date: | 2017-11-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs
Chemistry, 23, 2017
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5XMU
 | | Plasmodium vivax SHMT bound with PLP-glycine and GS363 | | Descriptor: | (4~{S})-6-azanyl-3-methyl-4-[3-(2-methylphenyl)-5-(trifluoromethyl)phenyl]-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile, 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: | 2017-05-16 | | Release date: | 2017-11-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs
Chemistry, 23, 2017
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5XMS
 | | Plasmodium vivax SHMT bound with PLP-glycine and GS498 | | Descriptor: | (4~{S})-6-azanyl-4-[3-(2-fluorophenyl)-5-(trifluoromethyl)phenyl]-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5- carbonitrile, 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: | 2017-05-16 | | Release date: | 2017-11-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs
Chemistry, 23, 2017
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5XMP
 | | Plasmodium vivax SHMT(C346A) bound with PLP-glycine and MF057 | | Descriptor: | 4-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-(trifluoromethyl)phenyl]-~{N}-methyl-~{N}-[2,2,2-tris(fluoranyl)ethyl]benzenesulfonamide, 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: | 2017-05-16 | | Release date: | 2017-11-29 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs
Chemistry, 23, 2017
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5MRN
 | | 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
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5MRQ
 | | 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
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4NEV
 | | Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor EP127 (5-{5-[1-(PYRROLIDIN-1-YL)CYCLOHEXYL]-1,3-THIAZOL-2-YL}-1H-INDOLE) | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole, FLAVIN-ADENINE DINUCLEOTIDE, ... | | 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 (2.5 Å) | | Cite: | Binding to large enzyme pockets: small-molecule inhibitors of trypanothione reductase.
Chemmedchem, 9, 2014
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5MRM
 | | 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
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5MRO
 | | 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
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5MRP
 | | 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
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4NEW
 | | 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: | 2024-10-16 | | 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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4NAI
 | | Arabidopsis thaliana IspD apo | | Descriptor: | 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic, CADMIUM ION, ... | | Authors: | Kunfermann, A, Witschel, M, Illarionov, B, Martin, R, Rottmann, M, Hoffken, H.W, Seet, M, Eisenreich, W, Knolker, H.-J, Fischer, M, Bacher, A, Groll, M, Diederich, F. | | Deposit date: | 2013-10-22 | | Release date: | 2014-01-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Pseudilins: Halogenated, Allosteric Inhibitors of the Non-Mevalonate Pathway Enzyme IspD.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4NAL
 | | Arabidopsis thaliana IspD in complex with tribromodichloro-pseudilin | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2,4-DICHLORO-6-(3,4,5-TRIBROMO-1H-PYRROL-2-YL)PHENOL, 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, ... | | Authors: | Kunfermann, A, Witschel, M, Illarionov, B, Martin, R, Rottmann, M, Hoffken, H.W, Seet, M, Eisenreich, W, Knolker, H.-J, Fischer, M, Bacher, A, Groll, M, Diederich, F. | | Deposit date: | 2013-10-22 | | Release date: | 2014-01-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Pseudilins: Halogenated, Allosteric Inhibitors of the Non-Mevalonate Pathway Enzyme IspD.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4NAN
 | | Arabidopsis thaliana IspD in complex with tetrabromo-pseudilin | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic, ... | | Authors: | Kunfermann, A, Witschel, M, Illarionov, B, Martin, R, Rottmann, M, Hoffken, H.W, Seet, M, Eisenreich, W, Knolker, H.-J, Fischer, M, Bacher, A, Groll, M, Diederich, F. | | Deposit date: | 2013-10-22 | | Release date: | 2014-01-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Pseudilins: Halogenated, Allosteric Inhibitors of the Non-Mevalonate Pathway Enzyme IspD.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4NAK
 | | Arabidopsis thaliana IspD in complex with pentabromo-pseudilin | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic, ... | | Authors: | Kunfermann, A, Witschel, M, Illarionov, B, Martin, R, Rottmann, M, Hoffken, H.W, Seet, M, Eisenreich, W, Knolker, H.-J, Fischer, M, Bacher, A, Groll, M, Diederich, F. | | Deposit date: | 2013-10-22 | | Release date: | 2014-01-29 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Pseudilins: Halogenated, Allosteric Inhibitors of the Non-Mevalonate Pathway Enzyme IspD.
Angew.Chem.Int.Ed.Engl., 53, 2014
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1Y3U
 | | 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
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1Y8J
 | | 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: | 2024-10-16 | | 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
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2QZR
 | | 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
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