6W4Z
 
 | | Galectin-8N terminal domain in complex with Methyl 3-O-[3-O-benzyloxy]-malonyl-beta-D-galactopyranoside | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Galectin-8, ... | | Authors: | Patel, B, Kishor, C, Blanchard, H. | | Deposit date: | 2020-03-12 | | Release date: | 2020-09-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Rational Design and Synthesis of Methyl-beta-d-galactomalonyl Phenyl Esters as Potent Galectin-8 N Antagonists.
J.Med.Chem., 63, 2020
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5EXO
 | | Crystal structure of Human galectin-3 CRD in complex with methyl 2-O-acetyl-3-O-(2H-chromene-3-yl-methyl)-a-D-galactopyranoside inhibitor | | Descriptor: | CHLORIDE ION, Galectin-3, [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-2-methoxy-5-oxidanyl-4-[(2-oxidanylidenechromen-3-yl)methoxy]oxan-3-yl] ethanoate | | Authors: | Collins, P.M, Blanchard, H. | | Deposit date: | 2015-11-23 | | Release date: | 2016-10-05 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.502 Å) | | Cite: | A Selective Galactose-Coumarin-Derived Galectin-3 Inhibitor Demonstrates Involvement of Galectin-3-glycan Interactions in a Pulmonary Fibrosis Model.
J.Med.Chem., 59, 2016
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5DUW
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5DUU
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5DUX
 | | Crystal structure of the human galectin-4 N-terminal carbohydrate recognition domain in complex with 2'-fucosyllactose | | Descriptor: | FORMIC ACID, GLYCEROL, Galectin-4, ... | | Authors: | Bum-Erdene, K, Blanchard, H. | | Deposit date: | 2015-09-21 | | Release date: | 2016-02-17 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural characterisation of human galectin-4 N-terminal carbohydrate recognition domain in complex with glycerol, lactose, 3'-sulfo-lactose, and 2'-fucosyllactose.
Sci Rep, 6, 2016
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3FHD
 | | Crystal structure of the Shutoff and Exonuclease Protein from Kaposis Sarcoma Associated Herpesvirus | | Descriptor: | MAGNESIUM ION, ORF 37, SULFATE ION | | Authors: | Dahlroth, S.L, Gurmu, D, Schmitzberger, F, Haas, J, Erlandsen, H, Nordlund, P. | | Deposit date: | 2008-12-09 | | Release date: | 2009-11-24 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structure of the shutoff and exonuclease protein from the oncogenic Kaposi's sarcoma-associated herpesvirus
Febs J., 276, 2009
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6WAB
 | | Crystal structure of human galectin-4 C-terminal carbohydrate recognition domain in complex with galactose derivative | | Descriptor: | 2,6-anhydro-1,4-dideoxy-1-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-4-(4-phenyl-1H-1,2,3-triazol-1-yl)-D-glycero-L-manno-heptitol, GLYCEROL, Galectin-4 | | Authors: | Go, R.M, Kishor, C, Blanchard, H. | | Deposit date: | 2020-03-25 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Crystal structure of human galectin-4 C-terminal carbohydrate recognition domain in complex with galactose derivative
To Be Published
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2PAH
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7Z0P
 | | SARS-COV2 Main Protease in complex with inhibitor MG-131 | | Descriptor: | (1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, SODIUM ION | | Authors: | El Kilani, H, Hilgenfeld, R. | | Deposit date: | 2022-02-23 | | Release date: | 2022-04-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease.
Molecules, 27, 2022
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6B94
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6B8K
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8S99
 | | Crystal structure of the TYK2 pseudokinase domain in complex with compound 11 | | Descriptor: | (8S)-N-[(1R,2S)-2-fluorocyclopropyl]-5-{[(1M,2'M)-3'-fluoro-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Carriero, S, Mondal, S, Abel, R, Ashwell, M, Blanchette, H, Boyles, N, Cartwright, M, Collis, A, Feng, S, Ghanakota, P, Harriman, G.C, Hosagrahara, V, Kaila, N, Kapeller, R, Rafi, S, Romero, D.L, Tarantino, P, Timaniya, J, Wester, R.T, Westlin, W, Srivastava, B, Miao, W, Tummino, P, McElwee, J.J, Edmondson, S.D, Massee, C.E. | | Deposit date: | 2023-03-27 | | Release date: | 2023-07-26 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279.
J.Med.Chem., 66, 2023
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8S9A
 | | Crystal structure of the TYK2 pseudokinase domain in complex with TAK-279 | | Descriptor: | (8S)-N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)-5-{[(1P,2'P)-2-oxo-2H-[1,2'-bipyridin]-3-yl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Carriero, S, Mondal, S, Abel, R, Ashwell, M, Blanchette, H, Boyles, N, Cartwright, M, Collis, A, Feng, S, Ghanakota, P, Harriman, G.C, Hosagrahara, V, Kaila, N, Kapeller, R, Rafi, S, Romero, D.L, Tarantino, P, Timaniya, J, Wester, R.T, Westlin, W, Srivastava, B, Miao, W, Tummino, P, McElwee, J.J, Edmondson, S.D, Massee, C.E. | | Deposit date: | 2023-03-27 | | Release date: | 2023-07-26 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279.
J.Med.Chem., 66, 2023
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8S98
 | | Crystal structure of the TYK2 pseudokinase domain in complex with compound 8 | | Descriptor: | (8S)-N-cyclopropyl-5-[(2-methoxypyridin-3-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Toms, A.V, Leit, S, Greenwood, J.R, Carriero, S, Mondal, S, Abel, R, Ashwell, M, Blanchette, H, Boyles, N, Cartwright, M, Collis, A, Feng, S, Ghanakota, P, Harriman, G.C, Hosagrahara, V, Kaila, N, Kapeller, R, Rafi, S, Romero, D.L, Tarantino, P, Timaniya, J, Wester, R.T, Westlin, W, Srivastava, B, Miao, W, Tummino, P, McElwee, J.J, Edmondson, S.D, Massee, C.E. | | Deposit date: | 2023-03-27 | | Release date: | 2023-07-26 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279.
J.Med.Chem., 66, 2023
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8AIQ
 | | Mpro of SARS COV-2 in complex with the MG-87 inhibitor | | Descriptor: | CHLORIDE ION, Replicase polyprotein 1ab, ~{tert}-butyl ~{N}-[1-[(2~{S})-1-[[(2~{S},3~{R})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | | Authors: | El Kilani, H, Hilgenfeld, R. | | Deposit date: | 2022-07-27 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Main Protease SARS-COV-2 in complex with the inhibitor MG-87
To Be Published
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8AIV
 | | Mpro of SARS COV-2 in complex with the MG-100 inhibitor | | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | | Authors: | El Kilani, H, Hilgenfeld, R. | | Deposit date: | 2022-07-27 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Main Protease SARS-COV-2 in complex with the inhibitor MG-100
To Be Published
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8AIU
 | | Mpro of SARS COV-2 in complex with the MG-97 inhibitor | | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | | Authors: | El Kilani, H, Hilgenfeld, R. | | Deposit date: | 2022-07-27 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.997 Å) | | Cite: | Main Protease SARS-COV-2 in complex with the inhibitor MG-97
To Be Published
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8AJ0
 | | Mpro of SARS COV-2 in complex with the RK-90 inhibitor | | Descriptor: | (2R,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxidanylidene-3-(3-phenylpropanoylamino)pyridin-1-yl]propanoyl]amino]-N-methyl-2-oxidanyl-4-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butanamide, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | El Kilani, H, Hilgenfeld, R. | | Deposit date: | 2022-07-27 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.519 Å) | | Cite: | Main Protease SARS-COV-2 in complex with the inhibitor RK-90
To Be Published
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8AIZ
 | | Mpro of SARS-CoV-2 in complex with the RK-68 inhibitor | | Descriptor: | (2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[2-oxidanylidene-3-(2-phenylethanoylamino)pyridin-1-yl]propanoyl]amino]-~{N}-methyl-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butanamide, CHLORIDE ION, Replicase polyprotein 1ab | | Authors: | El Kilani, H, Hilgenfeld, R. | | Deposit date: | 2022-07-27 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.992 Å) | | Cite: | Main Protease SARS-CoV-2 in complex with the inhibitor RK-68
To Be Published
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4JCK
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5WM8
 | | Structure of the 10R (+)-cis-BP-dG modified Rev1 ternary complex | | Descriptor: | 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE, 1,2-ETHANEDIOL, 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, ... | | Authors: | Rechkoblit, O, Kolbanovsky, A, Landes, H, Geacintov, N.E, Aggarwal, A.K. | | Deposit date: | 2017-07-28 | | Release date: | 2017-10-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Mechanism of error-free replication across benzo[a]pyrene stereoisomers by Rev1 DNA polymerase.
Nat Commun, 8, 2017
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6F83
 | | Crystal Structure of Human Galectin-1 in Complex With Thienyl-1,2, 3-triazolyl Thiodigalactoside Inhibitor | | Descriptor: | 3-deoxy-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-1-thio-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranoside, Galectin-1 | | Authors: | Collins, P.M, Blanchard, H. | | Deposit date: | 2017-12-12 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Aromatic heterocycle galectin-1 interactions for selective single-digit nM affinity ligands
To be published
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5WMB
 | | Structure of the 10S (-)-cis-BP-dG modified Rev1 ternary complex (the BP residue is disordered) | | Descriptor: | 1,2-ETHANEDIOL, 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Rechkoblit, O, Kolbanovsky, A, Landes, H, Geacintov, N.E, Aggarwal, A.K. | | Deposit date: | 2017-07-28 | | Release date: | 2017-10-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Mechanism of error-free replication across benzo[a]pyrene stereoisomers by Rev1 DNA polymerase.
Nat Commun, 8, 2017
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5WM1
 | | Structure of the 10S (+)-trans-BP-dG modified Rev1 ternary complex | | Descriptor: | 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE, 1,2-ETHANEDIOL, 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, ... | | Authors: | Rechkoblit, O, Kolbanovsky, A, Landes, H, Geacintov, N.E, Aggarwal, A.K. | | Deposit date: | 2017-07-28 | | Release date: | 2017-10-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Mechanism of error-free replication across benzo[a]pyrene stereoisomers by Rev1 DNA polymerase.
Nat Commun, 8, 2017
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4JC1
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