2F1A
 
 | | GOLGI ALPHA-MANNOSIDASE II COMPLEX WITH (2R,3R,4S)-2-({[(1S)-2-hydroxy-1-phenylethyl]amino}methyl)pyrrolidine-3,4-diol | | Descriptor: | (2R,3R,4S)-2-({[(1S)-2-HYDROXY-1-PHENYLETHYL]AMINO}METHYL)PYRROLIDINE-3,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kuntz, D.A, Rose, D.R. | | Deposit date: | 2005-11-14 | | Release date: | 2006-12-05 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Evaluation of docking programs for predicting binding of Golgi alpha-mannosidase II inhibitors: a comparison with crystallography.
Proteins, 69, 2007
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2F18
 | | GOLGI ALPHA-MANNOSIDASE II complex with (2R,3R,4S)-2-({[(1R)-2-hydroxy-1-phenylethyl]amino}methyl)pyrrolidine-3,4-diol | | Descriptor: | (2R,3R,4S)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO}METHYL)PYRROLIDINE-3,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kuntz, D.A, Rose, D.R. | | Deposit date: | 2005-11-14 | | Release date: | 2006-12-05 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Evaluation of docking programs for predicting binding of Golgi alpha-mannosidase II inhibitors: a comparison with crystallography.
Proteins, 69, 2007
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2F7Q
 | | Golgi alpha-mannosidase II complex with aminocyclopentitetrol | | Descriptor: | (1R,2R,3S,4S,5R)-5-AMINOCYCLOPENTANE-1,2,3,4-TETROL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kuntz, D.A, Rose, D.R. | | Deposit date: | 2005-12-01 | | Release date: | 2006-12-12 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Golgi alpha-mannosidase II complex with aminocyclopentitetrol
To be Published
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1R34
 | | Golgi alpha-mannosidase II complex with 5-thio-D-mannopyranosylamidinium salt | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, N-[(1Z)-2-phenylethanimidoyl]-5-thio-alpha-D-mannopyranosylamine, ... | | Authors: | Kuntz, D.A, Xin, W, Kavelekar, L.M, Rose, D.R, Pinto, B.M. | | Deposit date: | 2003-09-30 | | Release date: | 2004-11-02 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | 5-Thio-d-glycopyranosylamines and their amidinium salts as potential transition-state mimics of glycosyl hydrolases: synthesis, enzyme inhibitory activities, X-ray crystallography, and molecular modeling
TETRAHEDRON ASYMMETRY, 16, 2005
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1R33
 | | Golgi alpha-mannosidase II complex with 5-thio-D-mannopyranosylamine | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-thio-alpha-D-mannopyranosylamine, ... | | Authors: | Kuntz, D.A, Xin, W, Kavelekar, L.M, Rose, D.R, Pinto, B.M. | | Deposit date: | 2003-09-30 | | Release date: | 2004-11-02 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 5-Thio-d-glycopyranosylamines and their amidinium salts as potential transition-state mimics of glycosyl hydrolases: synthesis, enzyme inhibitory activities, X-ray crystallography, and molecular modeling
TETRAHEDRON ASYMMETRY, 16, 2005
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7LWE
 | | Crystal structure of the BCL6 BTB domain in complex with OICR-7629 | | Descriptor: | ACETATE ION, B-cell lymphoma 6 protein, CHLORIDE ION, ... | | Authors: | Kuntz, D.A, Prive, G.G. | | Deposit date: | 2021-03-01 | | Release date: | 2022-03-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor.
Acs Med.Chem.Lett., 14, 2023
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7LWG
 | | Crystal structure of the BCL6 BTB domain in complex with OICR-12694 | | Descriptor: | 5-{(5S)-1-[2-({3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-yl}amino)-2-oxoethyl]-4-oxo-4,6,7,8-tetrahydro-1H-dipyrrolo[1,2-a:2',3'-d]pyrimidin-3-yl}-3,4-difluoro-2-hydroxybenzamide, B-cell lymphoma 6 protein, GLYCEROL, ... | | Authors: | Kuntz, D.A, Prive, G.G. | | Deposit date: | 2021-03-01 | | Release date: | 2022-03-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor.
Acs Med.Chem.Lett., 14, 2023
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7LWF
 | | Crystal structure of the BCL6 BTB domain in complex with OICR-9320 | | Descriptor: | B-cell lymphoma 6 protein, GLYCEROL, N-(3-chloropyridin-4-yl)-2-[5-(3-cyano-4-hydroxyphenyl)-3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide | | Authors: | Kuntz, D.A, Prive, G.G. | | Deposit date: | 2021-03-01 | | Release date: | 2022-03-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor.
Acs Med.Chem.Lett., 14, 2023
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7LZS
 | | Crystal structure of the BCL6 BTB domain in complex with OICR-11029 | | Descriptor: | 3-chloro-5-{7-[2-({5-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-3-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-hydroxybenzamide, B-cell lymphoma 6 protein, DIMETHYL SULFOXIDE, ... | | Authors: | Kuntz, D.A, Prive, G.G. | | Deposit date: | 2021-03-10 | | Release date: | 2022-03-16 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor.
Acs Med.Chem.Lett., 14, 2023
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7LZR
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7LZQ
 | | Crystal structure of the BCL6 BTB domain in complex with OICR-4425 | | Descriptor: | B-cell lymphoma 6 protein, DIMETHYL SULFOXIDE, N-(3-chloropyridin-4-yl)-2-(5-methyl-4-oxo-4,5-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)acetamide | | Authors: | Kuntz, D.A, Prive, G.G. | | Deposit date: | 2021-03-10 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor.
Acs Med.Chem.Lett., 14, 2023
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7K9S
 | | Cryptococcus neoformans Hsp90 nucleotide binding domain in complex with NVP-AUY922 | | Descriptor: | 5-[2,4-DIHYDROXY-5-(1-METHYLETHYL)PHENYL]-N-ETHYL-4-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]ISOXAZOLE-3-CARBOXAMIDE, Hsp90-like protein | | Authors: | Kuntz, D.A, Prive, G.G. | | Deposit date: | 2020-09-29 | | Release date: | 2021-01-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.21 Å) | | Cite: | Fungal-Selective Resorcylate Aminopyrazole Hsp90 Inhibitors: Optimization of Whole-Cell Anticryptococcal Activity and Insights into the Structural Origins of Cryptococcal Selectivity.
J.Med.Chem., 64, 2021
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7K9R
 | | Cryptococcus neoformans Hsp90 nucleotide binding domain | | Descriptor: | CHLORIDE ION, Hsp90-like protein | | Authors: | Kuntz, D.A, Kenney, T, Prive, G.G. | | Deposit date: | 2020-09-29 | | Release date: | 2021-01-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Fungal-Selective Resorcylate Aminopyrazole Hsp90 Inhibitors: Optimization of Whole-Cell Anticryptococcal Activity and Insights into the Structural Origins of Cryptococcal Selectivity.
J.Med.Chem., 64, 2021
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7K9W
 | | Cryptococcus neoformans Hsp90 nucleotide binding domain in complex with BUCMD00461 | | Descriptor: | (1,3-dihydro-2H-isoindol-2-yl)(2,4-dihydroxy-6-{[3-(3-methoxyphenyl)-1-methyl-1H-pyrazol-5-yl]amino}phenyl)methanone, BENZAMIDINE, CHLORIDE ION, ... | | Authors: | Kuntz, D.A, Prive, G.G. | | Deposit date: | 2020-09-29 | | Release date: | 2021-01-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Fungal-Selective Resorcylate Aminopyrazole Hsp90 Inhibitors: Optimization of Whole-Cell Anticryptococcal Activity and Insights into the Structural Origins of Cryptococcal Selectivity.
J.Med.Chem., 64, 2021
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7K9U
 | | Cryptococcus neoformans Hsp90 nucleotide binding domain in complex with BUCMD00429 | | Descriptor: | (5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl){2,4-dihydroxy-6-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)amino]phenyl}methanone, Hsp90-like protein | | Authors: | Kuntz, D.A, Prive, G.G. | | Deposit date: | 2020-09-29 | | Release date: | 2021-01-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Fungal-Selective Resorcylate Aminopyrazole Hsp90 Inhibitors: Optimization of Whole-Cell Anticryptococcal Activity and Insights into the Structural Origins of Cryptococcal Selectivity.
J.Med.Chem., 64, 2021
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7K9V
 | | Cryptococcus neoformans Hsp90 nucleotide binding domain in complex with BUCMD00452 | | Descriptor: | (1,3-dihydro-2H-isoindol-2-yl)(2,4-dihydroxy-6-{[1-methyl-3-(2-methylphenyl)-1H-pyrazol-5-yl]amino}phenyl)methanone, BENZAMIDINE, CHLORIDE ION, ... | | Authors: | Kuntz, D.A, Prive, G.G. | | Deposit date: | 2020-09-29 | | Release date: | 2021-01-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Fungal-Selective Resorcylate Aminopyrazole Hsp90 Inhibitors: Optimization of Whole-Cell Anticryptococcal Activity and Insights into the Structural Origins of Cryptococcal Selectivity.
J.Med.Chem., 64, 2021
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3BVU
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3BUI
 | | Golgi mannosidase II D204A catalytic nucleophile mutant complex with Tris | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Alpha-mannosidase 2, ... | | Authors: | Kuntz, D.A, Rose, D.R. | | Deposit date: | 2008-01-02 | | Release date: | 2008-07-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Probing the substrate specificity of Golgi alpha-mannosidase II by use of synthetic oligosaccharides and a catalytic nucleophile mutant.
J.Am.Chem.Soc., 130, 2008
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3BVT
 | | GOLGI MANNOSIDASE II D204A catalytic nucleophile mutant complex with Methyl (alpha-D-mannopyranosyl)-(1->3)-S-alpha-D-mannopyranoside | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kuntz, D.A, Rose, D.R. | | Deposit date: | 2008-01-07 | | Release date: | 2008-07-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Probing the substrate specificity of Golgi alpha-mannosidase II by use of synthetic oligosaccharides and a catalytic nucleophile mutant.
J.Am.Chem.Soc., 130, 2008
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3BUB
 | | Golgi alpha-mannosidase II with an empty active site | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-mannosidase 2, ... | | Authors: | Kuntz, D.A, Rose, D.R. | | Deposit date: | 2008-01-02 | | Release date: | 2008-07-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Probing the substrate specificity of Golgi alpha-mannosidase II by use of synthetic oligosaccharides and a catalytic nucleophile mutant.
J.Am.Chem.Soc., 130, 2008
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3BUP
 | | Golgi alpha-mannosidase II D341N acid-base catalyst mutant with bound mannose | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-mannosidase 2, ... | | Authors: | Kuntz, D.A, Rose, D.R. | | Deposit date: | 2008-01-03 | | Release date: | 2008-07-01 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Probing the substrate specificity of Golgi alpha-mannosidase II by use of synthetic oligosaccharides and a catalytic nucleophile mutant.
J.Am.Chem.Soc., 130, 2008
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3BVW
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3BUQ
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3BVX
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3CUH
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