3C29
 
 | | Cre-loxP Synaptic structure | | Descriptor: | LoxP DNA, chain C,, chain D,F, ... | | Authors: | Ghosh, K, Van Duyne, G.D. | | Deposit date: | 2008-01-24 | | Release date: | 2009-02-17 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Synapsis study in detail
To be Published
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7D5L
 | | Discovery of BMS-986144, a Third Generation, Pan Genotype NS3/4A Protease Inhibitor for the Treatment of Hepatitis C Virus Infection | | Descriptor: | NS3/4A Protease, ZINC ION, [1,1,1-tris(fluoranyl)-2-methyl-propan-2-yl] ~{N}-[(1~{S},4~{R},6~{S},7~{Z},11~{R},13~{R},14~{S},18~{R})-13-ethyl-18-(7-fluoranyl-6-methoxy-isoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-en-14-yl]carbamate | | Authors: | Ghosh, K, Anumula, R, Kumar, A. | | Deposit date: | 2020-09-26 | | Release date: | 2020-12-16 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of BMS-986144, a Third-Generation, Pan-Genotype NS3/4A Protease Inhibitor for the Treatment of Hepatitis C Virus Infection.
J.Med.Chem., 63, 2020
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8IZC
 | | Human CK1 Delta Kinase structure bound to Inhibitor | | Descriptor: | Casein kinase I isoform delta, SULFATE ION, ~{N}5-~{tert}-butyl-2-(3-chloranyl-4-fluoranyl-phenyl)-6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide | | Authors: | Ghosh, K. | | Deposit date: | 2023-04-06 | | Release date: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | The Discovery of BMS-986164, a Potent, Selective and Orally Efficacious CK1d/e/a Inhibitor from Pyrazolo-Piperazine Chemotype
To Be Published
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7DF6
 | | Mouse Galectin-3 CRD in complex with novel tetrahydropyran-based thiodisaccharide mimic inhibitor | | Descriptor: | (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-methoxy-6-[(3R,4R,5S)-4-oxidanyl-5-(4-pyrimidin-5-yl-1,2,3-triazol-1-yl)oxan-3-yl]sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol, Galectin-3 | | Authors: | Ghosh, K, Kumar, A. | | Deposit date: | 2020-11-06 | | Release date: | 2021-06-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synthesis, Structure-Activity Relationships, and In Vivo Evaluation of Novel Tetrahydropyran-Based Thiodisaccharide Mimics as Galectin-3 Inhibitors.
J.Med.Chem., 64, 2021
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7DF5
 | | Human Galectin-3 CRD in complex with novel tetrahydropyran-based thiodisaccharide mimic inhibitor | | Descriptor: | (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-methoxy-6-[(3R,4R,5S)-4-oxidanyl-5-(4-pyrimidin-5-yl-1,2,3-triazol-1-yl)oxan-3-yl]sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-ol, CHLORIDE ION, Galectin-3, ... | | Authors: | Ghosh, K, Kumar, A. | | Deposit date: | 2020-11-06 | | Release date: | 2021-06-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Synthesis, Structure-Activity Relationships, and In Vivo Evaluation of Novel Tetrahydropyran-Based Thiodisaccharide Mimics as Galectin-3 Inhibitors.
J.Med.Chem., 64, 2021
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6LXY
 | | IRAK4 in complex with inhibitor | | Descriptor: | Interleukin-1 receptor-associated kinase 4, N-[(2R)-2-fluoranyl-3-methyl-3-oxidanyl-butyl]-6-[(6-fluoranylpyrazolo[1,5-a]pyrimidin-5-yl)amino]-4-(propan-2-ylamino)pyridine-3-carboxamide, SULFATE ION | | Authors: | Ghosh, K, Bose, S. | | Deposit date: | 2020-02-12 | | Release date: | 2020-11-25 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Optimization of Nicotinamides as Potent and Selective IRAK4 Inhibitors with Efficacy in a Murine Model of Psoriasis.
Acs Med.Chem.Lett., 11, 2020
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3C28
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4KJD
 | | RatIntestinal AP expressed in E. coli | | Descriptor: | GLYCEROL, Intestinal-type alkaline phosphatase 1, MAGNESIUM ION | | Authors: | Ghosh, K, Anumula, R.K, Laksmaiah, B.K. | | Deposit date: | 2013-05-03 | | Release date: | 2013-10-16 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Crystal structure of rat intestinal alkaline phosphatase - Role of crown domain in mammalian alkaline phosphatases.
J.Struct.Biol., 184, 2013
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4KJG
 | | Structure of Rat Intestinal Alkaline Phosphatase expressed in insect cell | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ghosh, K, Anumula, R.K, Laksmaiah, B.K. | | Deposit date: | 2013-05-03 | | Release date: | 2013-10-16 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Crystal structure of rat intestinal alkaline phosphatase - Role of crown domain in mammalian alkaline phosphatases.
J.Struct.Biol., 184, 2013
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1XNS
 | | Peptide trapped Holliday junction intermediate in Cre-loxP recombination | | Descriptor: | Recombinase CRE, loxP DNA | | Authors: | Ghosh, K, Lau, C.K, Guo, F, Segall, A.M, Van Duyne, G.D. | | Deposit date: | 2004-10-05 | | Release date: | 2004-12-14 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Peptide trapping of the Holliday junction intermediate in Cre-loxP site-specific recombination.
J.Biol.Chem., 280, 2005
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1XO0
 | | High resolution structure of the holliday junction intermediate in cre-loxp site-specific recombination | | Descriptor: | Recombinase CRE, loxP | | Authors: | Ghosh, K, Lau, C.K, Guo, F, Segall, A.M, Van Duyne, G.D. | | Deposit date: | 2004-10-05 | | Release date: | 2004-12-14 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Peptide trapping of the Holliday junction intermediate in Cre-loxP site-specific recombination.
J.Biol.Chem., 280, 2005
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2HOI
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2HOF
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8IU1
 | | Crystal structure of mouse Galectin-3 in complex with small molecule inhibitor | | Descriptor: | 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-5-oxidanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-yl]oxyethanoic acid, Galectin-3, MAGNESIUM ION | | Authors: | Jinal, S, Amit, K, Ghosh, K. | | Deposit date: | 2023-03-23 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Discovery and Exploration of Monosaccharide Linked Dimers to Target Fibrosis
To Be Published
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8ILU
 | | Crystal structure of mouse Galectin-3 in complex with small molecule inhibitor | | Descriptor: | (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, Galectin-3, SODIUM ION, ... | | Authors: | Kumar, A, Jinal, S, Raman, S, Ghosh, K. | | Deposit date: | 2023-03-04 | | Release date: | 2024-03-06 | | Last modified: | 2024-09-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification of benzothiazole derived monosaccharides as potent, selective, and orally bioavailable inhibitors of human and mouse galectin-3; a rare example of using a S···O binding interaction for drug design.
Bioorg.Med.Chem., 101, 2024
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8ITZ
 | | Crystal structure of human Galectin-3 in complex with small molecule inhibitor | | Descriptor: | 2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-5-oxidanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-yl]oxyethanoic acid, CHLORIDE ION, Galectin-3, ... | | Authors: | Jinal, S, Amit, K, Ghosh, K. | | Deposit date: | 2023-03-23 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Discovery and Exploration of Monosaccharide Linked Dimers to Target Fibrosis
To Be Published
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8ITX
 | | Crystal structure of human Galectin-3 in complex with small molecule inhibitor | | Descriptor: | 2-[(2S,3R,4S,5R,6R)-2-[2-[2,5-bis(chloranyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-5-oxidanyl-oxan-3-yl]oxyethanoic acid, CHLORIDE ION, Galectin-3, ... | | Authors: | Jinal, S, Ghosh, K. | | Deposit date: | 2023-03-23 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Discovery and Exploration of Monosaccharide Linked Dimers to Target Fibrosis
To Be Published
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7XFA
 | | Structure of human Galectin-3 CRD in complex with monosaccharide inhibitor | | Descriptor: | (2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[2-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol, Galectin-3 | | Authors: | Shukla, J, Raman, S, Ghosh, K. | | Deposit date: | 2022-04-01 | | Release date: | 2022-10-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (0.98 Å) | | Cite: | Identification of Monosaccharide Derivatives as Potent, Selective, and Orally Bioavailable Inhibitors of Human and Mouse Galectin-3.
J.Med.Chem., 65, 2022
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3MGV
 | | Cre recombinase-DNA transition state | | Descriptor: | DNA (5'-D(*CP*AP*TP*AP*TP*GP*CP*TP*AP*TP*AP*CP*GP*AP*AP*GP*TP*TP*AP*T)-3'), DNA (5'-D(*TP*AP*TP*AP*AP*CP*TP*TP*CP*GP*TP*AP*TP*AP*G)-3'), Recombinase cre, ... | | Authors: | Gibb, B.P, Gupta, K, Ghosh, K, Sharp, R, Chen, J, Van Duyne, G.D. | | Deposit date: | 2010-04-07 | | Release date: | 2010-05-26 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Requirements for catalysis in the Cre recombinase active site.
Nucleic Acids Res., 38, 2010
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3HN3
 | | Human beta-glucuronidase at 1.7 A resolution | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Klei, H.E, Ghosh, K, Anumula, R. | | Deposit date: | 2009-05-29 | | Release date: | 2009-12-01 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Human beta-glucuronidasel at 1.7 A resolution
To be Published
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4FFX
 | | Structural and Biochemical Characterization of Human Adenylosuccinate Lyase (ADSL) and the R303C ADSL Deficiency Associated Mutation | | Descriptor: | Adenylosuccinate lyase | | Authors: | Deaton, M.K, Ray, S.P, Capodagli, G.C, Calkins, L.A.F, Sawle, L, Ghosh, K, Patterson, D, Pegan, S.D. | | Deposit date: | 2012-06-01 | | Release date: | 2012-08-01 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural and Biochemical Characterization of Human Adenylosuccinate Lyase (ADSL) and the R303C ADSL Deficiency-Associated Mutation.
Biochemistry, 51, 2012
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4FLC
 | | Structural and Biochemical Characterization of Human Adenylosuccinate Lyase (ADSL) and the R303C ADSL Deficiency Associated Mutation | | Descriptor: | Adenylosuccinate lyase | | Authors: | Deaton, M.K, Ray, S.P, Capodagli, G.C, Calkins, L.A.F, Sawle, L, Ghosh, K, Patterson, D, Pegan, S.D. | | Deposit date: | 2012-06-14 | | Release date: | 2012-08-01 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural and Biochemical Characterization of Human Adenylosuccinate Lyase (ADSL) and the R303C ADSL Deficiency-Associated Mutation.
Biochemistry, 51, 2012
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3HPT
 | | Crystal structure of human FxA in complex with (S)-2-cyano-1-(2-methylbenzofuran-5-yl)-3-(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-yl)guanidine | | Descriptor: | 1-cyano-2-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, ... | | Authors: | Klei, H.E, Ghosh, K, Rushith, A, Kish, K. | | Deposit date: | 2009-06-04 | | Release date: | 2009-11-17 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Cyanoguanidine-based lactam derivatives as a novel class of orally bioavailable factor Xa inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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3K9X
 | | X-ray crystal structure of human fxa in complex with (S)-N-((2-METHYLBENZOFURAN-5-YLAMINO)(2-OXO-1-(2-OXO-2- (PYRROLIDIN-1-YL)ETHYL)AZEPAN-3- YLAMINO)METHYLENE)NICOTINAMIDE | | Descriptor: | CALCIUM ION, GLYCEROL, N-{N'-(2-methyl-1-benzofuran-5-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl}pyridine-3-carboxamide, ... | | Authors: | Klei, H.E, Kish, K, Ghosh, K, Rushith, A. | | Deposit date: | 2009-10-16 | | Release date: | 2009-12-15 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Aroylguanidine-based factor Xa inhibitors: the discovery of BMS-344577
Bioorg.Med.Chem.Lett., 19, 2009
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