3T3E
 
 | | Glycogen phosphorylase b in complex with GlcClU | | Descriptor: | 5-chloro-1-(beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H)-dione, Glycogen phosphorylase, muscle form | | Authors: | Kantsadi, A.L, Skamnaki, V.T, Leonidas, D.D. | | Deposit date: | 2011-07-25 | | Release date: | 2012-02-15 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | The sigma-Hole Phenomenon of Halogen Atoms Forms the Structural Basis of the Strong Inhibitory Potency of C5 Halogen Substituted Glucopyranosyl Nucleosides towards Glycogen Phosphorylase b
Chemmedchem, 7, 2012
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3T3H
 | | Glycogen Phosphorylase b in complex with GlcIU | | Descriptor: | 1-(beta-D-glucopyranosyl)-5-iodopyrimidine-2,4(1H,3H)-dione, Glycogen phosphorylase, muscle form | | Authors: | Kantsadi, A.L, Skamnaki, V.T, Leonidas, D.D. | | Deposit date: | 2011-07-25 | | Release date: | 2012-02-15 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The sigma-Hole Phenomenon of Halogen Atoms Forms the Structural Basis of the Strong Inhibitory Potency of C5 Halogen Substituted Glucopyranosyl Nucleosides towards Glycogen Phosphorylase b
Chemmedchem, 7, 2012
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3T3D
 | | Glycogen phosphorylase b in complex with GlcU | | Descriptor: | 1-beta-D-glucopyranosylpyrimidine-2,4(1H,3H)-dione, Glycogen phosphorylase, muscle form | | Authors: | Kantsadi, A.L, Skamnaki, V.T, Leonidas, D.D. | | Deposit date: | 2011-07-25 | | Release date: | 2012-02-15 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The sigma-Hole Phenomenon of Halogen Atoms Forms the Structural Basis of the Strong Inhibitory Potency of C5 Halogen Substituted Glucopyranosyl Nucleosides towards Glycogen Phosphorylase b
Chemmedchem, 7, 2012
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4MHO
 | | Crystal structure of Gpb in complex with S3, SUGAR (N-[(BIPHENYL-4-YLOXY)ACETYL]-BETA-D-GLUCOPYRANOSYLAMINE) | | Descriptor: | Glycogen phosphorylase, muscle form, N-[(biphenyl-4-yloxy)acetyl]-beta-D-glucopyranosylamine | | Authors: | Kantsadi, A.L, Chatzileontiadou, D.S.M, Leonidas, D.D. | | Deposit date: | 2013-08-30 | | Release date: | 2014-07-23 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure based inhibitor design targeting glycogen phosphorylase b. Virtual screening, synthesis, biochemical and biological assessment of novel N-acyl-beta-d-glucopyranosylamines.
Bioorg.Med.Chem., 22, 2014
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4MIC
 | | Crystal structure of Gpb in complex with SUGAR (N-{(2E)-3-[4-(PROPAN-2-YL)PHENYL]PROP-2-ENOYL}-BETA-D-GLUCOPYRANOSYLAMINE) (S6) | | Descriptor: | Glycogen phosphorylase, muscle form, N-{(2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoyl}-beta-D-glucopyranosylamine | | Authors: | Kantsadi, A.L, Chatzileontiadou, D.S.M, Leonidas, D.D. | | Deposit date: | 2013-08-30 | | Release date: | 2014-07-23 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structure based inhibitor design targeting glycogen phosphorylase b. Virtual screening, synthesis, biochemical and biological assessment of novel N-acyl-beta-d-glucopyranosylamines.
Bioorg.Med.Chem., 22, 2014
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4MI9
 | | Crystal structure of Gpb in complex with SUGAR (N-[(3R)-3-(4-ETHYLPHENYL)BUTANOYL]-BETA-D-GLUCOPYRANOSYLAMINE) (S20) | | Descriptor: | Glycogen phosphorylase, muscle form, N-[(3R)-3-(4-ethylphenyl)butanoyl]-beta-D-glucopyranosylamine | | Authors: | Kantsadi, A.L, Chatzileontiadou, D.S.M, Leonidas, D.D. | | Deposit date: | 2013-08-30 | | Release date: | 2014-07-23 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure based inhibitor design targeting glycogen phosphorylase b. Virtual screening, synthesis, biochemical and biological assessment of novel N-acyl-beta-d-glucopyranosylamines.
Bioorg.Med.Chem., 22, 2014
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5OX4
 | | Glycogen Phosphorylase in complex with CK900 | | Descriptor: | (2~{S},3~{R},4~{R},5~{S},6~{R})-2-[5-(4-aminophenyl)-4~{H}-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol, Glycogen phosphorylase, muscle form, ... | | Authors: | Kyriakis, E, Stravodimos, G.A, Kantsadi, A.L, Chatzileontiadou, D.S.M, Leonidas, D.D. | | Deposit date: | 2017-09-05 | | Release date: | 2018-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Probing the beta-pocket of the active site of human liver glycogen phosphorylase with 3-(C-beta-d-glucopyranosyl)-5-(4-substituted-phenyl)-1, 2, 4-triazole inhibitors.
Bioorg. Chem., 77, 2018
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5OWZ
 | | Glycogen Phosphorylase in complex with KS172 | | Descriptor: | (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-[4-(trifluoromethyl)phenyl]-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol, Glycogen phosphorylase, muscle form, ... | | Authors: | Kyriakis, E, Stravodimos, G.A, Kantsadi, A.L, Chatzileontiadou, D.S.M, Leonidas, D.D. | | Deposit date: | 2017-09-05 | | Release date: | 2018-02-28 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Probing the beta-pocket of the active site of human liver glycogen phosphorylase with 3-(C-beta-d-glucopyranosyl)-5-(4-substituted-phenyl)-1, 2, 4-triazole inhibitors.
Bioorg. Chem., 77, 2018
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5OX3
 | | Glycogen Phosphorylase in complex with SzB102v | | Descriptor: | (1S)-1,5-anhydro-1-[3-(4-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]-D-glucitol, Glycogen phosphorylase, muscle form, ... | | Authors: | Kyriakis, E, Stravodimos, G.A, Kantsadi, A.L, Chatzileontiadou, D.S.M, Leonidas, D.D. | | Deposit date: | 2017-09-05 | | Release date: | 2018-02-28 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Probing the beta-pocket of the active site of human liver glycogen phosphorylase with 3-(C-beta-d-glucopyranosyl)-5-(4-substituted-phenyl)-1, 2, 4-triazole inhibitors.
Bioorg. Chem., 77, 2018
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5OX0
 | | Glycogen Phosphorylase in complex with CK898 | | Descriptor: | (1S)-1,5-anhydro-1-(3-{4-[hydroxy(oxo)azaniumyl]phenyl}-1H-1,2,4-triazol-5-yl)-D-glucitol, Glycogen phosphorylase, muscle form, ... | | Authors: | Kyriakis, E, Stravodimos, G.A, Kantsadi, A.L, Chatzileontiadou, D.S.M, Leonidas, D.D. | | Deposit date: | 2017-09-05 | | Release date: | 2018-02-28 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Probing the beta-pocket of the active site of human liver glycogen phosphorylase with 3-(C-beta-d-glucopyranosyl)-5-(4-substituted-phenyl)-1, 2, 4-triazole inhibitors.
Bioorg. Chem., 77, 2018
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6SSZ
 | | Structure of the Plasmodium falciparum falcipain 2 protease in complex with an (E)-chalcone inhibitor. | | Descriptor: | (~{E})-3-(1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one, Cysteine proteinase falcipain 2a | | Authors: | Machin, J, Kantsadi, A, Vakonakis, I. | | Deposit date: | 2019-09-09 | | Release date: | 2019-12-04 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.45 Å) | | Cite: | The complex of Plasmodium falciparum falcipain-2 protease with an (E)-chalcone-based inhibitor highlights a novel, small, molecule-binding site.
Malar.J., 18, 2019
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7P31
 | | Plasmodium falciparum Hsp70-x chaperone nucleotide binding domain in complex with NCL-00023818 | | Descriptor: | 4-IODOPYRAZOLE, AMP PHOSPHORAMIDATE, CHLORIDE ION, ... | | Authors: | Mohamad, N, O'Donoghue, A, Kantsadi, A.L, Vakonakis, I. | | Deposit date: | 2021-07-06 | | Release date: | 2021-07-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Plasmodium falciparum Hsp70-x chaperone nucleotide binding domain in complex with small molecule ligands
To Be Published
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7OOE
 | | Plasmodium falciparum Hsp70-x chaperone nucleotide binding domain in complex with Z321318226 | | Descriptor: | AMP PHOSPHORAMIDATE, CHLORIDE ION, GLYCEROL, ... | | Authors: | Mohamad, N, O'Donoghue, A, Kantsadi, A.L, Vakonakis, I. | | Deposit date: | 2021-05-27 | | Release date: | 2021-06-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.369 Å) | | Cite: | Structures of P. falciparum Hsp70-x nucleotide binding domain with small molecule ligands
To Be Published
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7OOH
 | | Plasmodium falciparum Hsp70-x chaperone nucleotide binding domain in complex with NCL-00023818 | | Descriptor: | 4-IODOPYRAZOLE, AMP PHOSPHORAMIDATE, CHLORIDE ION, ... | | Authors: | Mohamad, N, O'Donoghue, A, Kantsadi, A.L, Vakonakis, I. | | Deposit date: | 2021-05-27 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Plasmodium falciparum Hsp70-x chaperone nucleotide binding domain in complex with NCL-00023818
To Be Published
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7OOG
 | | Plasmodium falciparum Hsp70-x chaperone nucleotide binding domain in complex with NCL-00023823 | | Descriptor: | 4-bromanylpyridin-2-amine, AMP PHOSPHORAMIDATE, CHLORIDE ION, ... | | Authors: | Mohamad, N, O'Donoghue, A, Kantsadi, A.L, Vakonakis, I. | | Deposit date: | 2021-05-27 | | Release date: | 2021-06-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Plasmodium falciparum Hsp70-x chaperone nucleotide binding domain in complex with NCL-00023823
To Be Published
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7ZLL
 | | Catalytic domain of UDP-Glucose Glycoprotein Glucosyltransferase from Chaetomium thermophilum in complex with the 5-[(morpholin-4-yl)methyl]quinolin-8-ol inhibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-(morpholin-4-ylmethyl)quinolin-8-ol, UDP-glucose-glycoprotein glucosyltransferase-like protein, ... | | Authors: | Roversi, P, Zitzmann, N, Bayo, Y, Kantsadi, A.L, Chandran, A.V. | | Deposit date: | 2022-04-15 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.649 Å) | | Cite: | A quinolin-8-ol sub-millimolar inhibitor of UGGT, the ER glycoprotein folding quality control checkpoint.
Iscience, 26, 2023
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6SY0
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7NQZ
 | | Plasmodium falciparum Hsp70-x chaperone nucleotide binding domain in complex with Z1827898537 | | Descriptor: | (3S)-N-benzylpyrrolidin-3-amine, AMP PHOSPHORAMIDATE, CHLORIDE ION, ... | | Authors: | Mohamad, N, O'Donoghue, A, Kantsadi, A.L, Vakonakis, I. | | Deposit date: | 2021-03-02 | | Release date: | 2021-03-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.319 Å) | | Cite: | Structures of P. falciparum Hsp70-x nucleotide binding domain with small molecule ligands
To Be Published
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7NQR
 | | Plasmodium falciparum Hsp70-x chaperone nucleotide binding domain in complex with Z287256168 | | Descriptor: | (S)-N-(1-cyclopropylethyl)-6-methylpicolinamide, 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, AMP PHOSPHORAMIDATE, ... | | Authors: | Mohamad, N, O'Donoghue, A, Kantsadi, A.L, Vakonakis, I. | | Deposit date: | 2021-03-02 | | Release date: | 2021-03-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Structures of P. falciparum Hsp70-x nucleotide binding domain with small molecule ligands
To Be Published
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7NQU
 | | Plasmodium falciparum Hsp70-x chaperone nucleotide binding domain in complex with Z396380540 | | Descriptor: | AMP PHOSPHORAMIDATE, CHLORIDE ION, GLYCEROL, ... | | Authors: | Mohamad, N, O'Donoghue, A, Kantsadi, A.L, Vakonakis, I. | | Deposit date: | 2021-03-02 | | Release date: | 2021-03-10 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Structures of P. falciparum Hsp70-x nucleotide binding domain with small molecule ligands
To Be Published
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7NQS
 | | Plasmodium falciparum Hsp70-x chaperone nucleotide binding domain in complex with Z1203107138 | | Descriptor: | 1-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide, AMP PHOSPHORAMIDATE, GLYCEROL, ... | | Authors: | Mohamad, N, O'Donoghue, A, Kantsadi, A.L, Vakonakis, I. | | Deposit date: | 2021-03-02 | | Release date: | 2021-03-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Structures of P. falciparum Hsp70-x nucleotide binding domain with small molecule ligands
To Be Published
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5E13
 | | Crystal structure of Eosinophil-derived neurotoxin in complex with the triazole double-headed ribonucleoside 11c | | Descriptor: | 3'-{4-[(4-amino-2-oxopyrimidin-1(2H)-yl)methyl]-1H-1,2,3-triazol-1-yl}-3'-deoxyadenosine, Non-secretory ribonuclease | | Authors: | Chatzileontiadou, D.S.M, Stravodimos, G.A, Kantsadi, A.L, Leonidas, D.D. | | Deposit date: | 2015-09-29 | | Release date: | 2015-11-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Triazole double-headed ribonucleosides as inhibitors of eosinophil derived neurotoxin.
Bioorg.Chem., 63, 2015
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5OWY
 | | Glycogen Phosphorylase in complex with KS252 | | Descriptor: | 4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{H}-1,2,4-triazol-3-yl]benzoic acid, Glycogen phosphorylase, muscle form, ... | | Authors: | Kyriakis, E, Stravodimos, G, Kantsadi, A, Chatzileontiadou, D, Leonidas, D. | | Deposit date: | 2017-09-05 | | Release date: | 2018-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Probing the beta-pocket of the active site of human liver glycogen phosphorylase with 3-(C-beta-d-glucopyranosyl)-5-(4-substituted-phenyl)-1, 2, 4-triazole inhibitors.
Bioorg. Chem., 77, 2018
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4G8Y
 | | Crystal structure of Ribonuclease A in complex with 5b | | Descriptor: | 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]methyl}-5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine, Ribonuclease pancreatic | | Authors: | Chatzileontiadou, D.S.M, Kantsadi, A.L, Leonidas, D.D. | | Deposit date: | 2012-07-23 | | Release date: | 2012-11-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Triazole pyrimidine nucleosides as inhibitors of Ribonuclease A. Synthesis, biochemical, and structural evaluation.
Bioorg.Med.Chem., 20, 2012
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4G90
 | | Crystal structure of Ribonuclease A in complex with 5e | | Descriptor: | 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]methyl}-5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidine, Ribonuclease pancreatic | | Authors: | Chatzileontiadou, D.S.M, Kantsadi, A.L, Leonidas, D.D. | | Deposit date: | 2012-07-23 | | Release date: | 2012-11-21 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Triazole pyrimidine nucleosides as inhibitors of Ribonuclease A. Synthesis, biochemical, and structural evaluation.
Bioorg.Med.Chem., 20, 2012
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