6PGP
 
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6P8Y
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6P8X
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7NRU
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4XKX
 | | Crystal structure of BACE1 in complex with 2-aminooxazoline 3-azaxanthene inhibitor 28 | | Descriptor: | (5S)-7-(2-fluoropyridin-3-yl)-3-(2-fluoropyridin-4-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine, Beta-secretase 1, GLYCEROL, ... | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2015-01-12 | | Release date: | 2015-02-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Development of 2-aminooxazoline 3-azaxanthenes as orally efficacious beta-secretase inhibitors for the potential treatment of Alzheimer's disease.
Bioorg.Med.Chem.Lett., 25, 2015
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5ULL
 | | CLOSTRIDIUM BEIJERINCKII FLAVODOXIN: REDUCED | | Descriptor: | FLAVIN MONONUCLEOTIDE, FLAVODOXIN | | Authors: | Ludwig, M.L, Pattridge, K.A, Metzger, A.L, Dixon, M.M, Eren, M, Feng, Y, Swenson, R. | | Deposit date: | 1997-01-09 | | Release date: | 1997-03-12 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Control of oxidation-reduction potentials in flavodoxin from Clostridium beijerinckii: the role of conformation changes.
Biochemistry, 36, 1997
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5NLL
 | | CLOSTRIDIUM BEIJERINCKII FLAVODOXIN: OXIDIZED | | Descriptor: | FLAVIN MONONUCLEOTIDE, FLAVODOXIN | | Authors: | Ludwig, M.L, Pattridge, K.A, Metzger, A.L, Dixon, M.M, Eren, M, Feng, Y, Swenson, R. | | Deposit date: | 1996-12-23 | | Release date: | 1997-03-12 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Control of oxidation-reduction potentials in flavodoxin from Clostridium beijerinckii: the role of conformation changes.
Biochemistry, 36, 1997
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3S2R
 | | ATChloroNEET (H87C mutant) | | Descriptor: | AT5g51720/MIO24_14, FE2/S2 (INORGANIC) CLUSTER | | Authors: | livnah, O, Eisenberg-Domovich, Y, nechushtai, R. | | Deposit date: | 2011-05-17 | | Release date: | 2012-05-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | Arabidopsis thaliana ChloroNEET, a Member of the New NEET Family of Human Proteins, is Involved in Development, Senescence and Iron Metabolism.
To be Published
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7JU7
 | | The crystal structure of SARS-CoV-2 Main Protease in complex with masitinib | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Tan, K, Maltseva, N.I, Welk, L.F, Jedrzejczak, R.P, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-08-19 | | Release date: | 2020-09-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Masitinib is a broad coronavirus 3CL inhibitor that blocks replication of SARS-CoV-2.
Science, 373, 2021
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5JPV
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5JQ1
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5LOD
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3S2Q
 | | The crystal structure of AT5g51720 (AT-NEET) | | Descriptor: | AT5g51720/MIO24_14, FE2/S2 (INORGANIC) CLUSTER, ZINC ION | | Authors: | Livnah, O, Eisenberg-Domovich, Y, Nechushtai, R. | | Deposit date: | 2011-05-17 | | Release date: | 2012-05-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Arabidopsis thaliana ChloroNEET, a Member of the New NEET Family of Human Proteins, is Involved in Development, Senescence and Iron Metabolism.
To be Published
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5OGP
 | | Metalacarborane inhibitors of Carbonic Anhydrase IX | | Descriptor: | Carbonic anhydrase 2, ZINC ION, cobaltcarborane | | Authors: | Brynda, J, Rezacova, P, Pospisilova, K, Kugler, M, Gruner, B, Sicha, V. | | Deposit date: | 2017-07-13 | | Release date: | 2018-08-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Metallacarborane Sulfamides: Unconventional, Specific, and Highly Selective Inhibitors of Carbonic Anhydrase IX.
J.Med.Chem., 2019
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5OGN
 | | Metalacarborane inhibitors of Carbonic Anhydrase IX | | Descriptor: | Carbonic anhydrase 2, ZINC ION, cobaltcarborane | | Authors: | Brynda, J, Rezacova, P, Pospisilova, K, Kugler, M, Gruner, B, Sicha, V. | | Deposit date: | 2017-07-13 | | Release date: | 2018-08-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Metallacarborane Sulfamides: Unconventional, Specific, and Highly Selective Inhibitors of Carbonic Anhydrase IX.
J.Med.Chem., 2019
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7L5D
 | | The crystal structure of SARS-CoV-2 Main Protease in complex with demethylated analog of masitinib | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Tan, K, Maltseva, N.I, Jedrzejczak, R.P, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2020-12-21 | | Release date: | 2020-12-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Masitinib is a broad coronavirus 3CL inhibitor that blocks replication of SARS-CoV-2.
Science, 373, 2021
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6H2Y
 | | human Fab 1E6 bound to fHbp variant 3 from Neisseria meningitidis serogroup B | | Descriptor: | 1,2-ETHANEDIOL, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Veggi, D, Bianchi, F, Cozzi, R, Malito, E, Bottomley, M.J. | | Deposit date: | 2018-07-17 | | Release date: | 2019-08-14 | | Last modified: | 2020-02-26 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Cocrystal structure of meningococcal factor H binding protein variant 3 reveals a new crossprotective epitope recognized by human mAb 1E6.
Faseb J., 33, 2019
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7NAI
 | | Crystal structure of the TIR domain from human SARM1 in complex with 3AD | | Descriptor: | Sterile alpha and TIR motif-containing protein 1, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(8-azanylisoquinolin-2-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | | Authors: | Shi, Y, Ve, T. | | Deposit date: | 2021-06-21 | | Release date: | 2022-03-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Structural basis of SARM1 activation, substrate recognition, and inhibition by small molecules.
Mol.Cell, 82, 2022
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7NAK
 | | Cryo-EM structure of activated human SARM1 in complex with NMN and 1AD (TIR:1AD) | | Descriptor: | NAD(+) hydrolase SARM1, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(5-iodanylisoquinolin-2-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | | Authors: | Kerry, P.S, Nanson, J.D, Adams, S, Cunnea, K, Bosanac, T, Kobe, B, Hughes, R.O, Ve, T. | | Deposit date: | 2021-06-21 | | Release date: | 2022-03-23 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structural basis of SARM1 activation, substrate recognition, and inhibition by small molecules.
Mol.Cell, 82, 2022
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7NAG
 | | Crystal structure of the TIR domain from human SARM1 in complex with 1AD | | Descriptor: | Sterile alpha and TIR motif-containing protein 1, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(5-iodanylisoquinolin-2-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | | Authors: | Shi, Y, Bosanac, T, Hughes, R.O, Ve, T. | | Deposit date: | 2021-06-21 | | Release date: | 2022-03-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Structural basis of SARM1 activation, substrate recognition, and inhibition by small molecules.
Mol.Cell, 82, 2022
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7NAH
 | | Crystal structure of the TIR domain from human SARM1 in complex with 2AD | | Descriptor: | Sterile alpha and TIR motif-containing protein 1, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(8-oxidanylidene-7~{H}-2,7-naphthyridin-2-yl)oxolan-2-yl]methyl hydrogen phosphate | | Authors: | Shi, Y, Ve, T. | | Deposit date: | 2021-06-21 | | Release date: | 2022-03-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Structural basis of SARM1 activation, substrate recognition, and inhibition by small molecules.
Mol.Cell, 82, 2022
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7NAJ
 | | Crystal structure of the TIR domain from human SARM1 in complex with ara-2'F-ADPR | | Descriptor: | 1,4-anhydro-2-deoxy-2-fluoro-5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-D-arabinitol, Sterile alpha and TIR motif-containing protein 1 | | Authors: | Shi, Y, Ve, T. | | Deposit date: | 2021-06-21 | | Release date: | 2022-03-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural basis of SARM1 activation, substrate recognition, and inhibition by small molecules.
Mol.Cell, 82, 2022
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7NAL
 | | Cryo-EM structure of activated human SARM1 in complex with NMN and 1AD (ARM and SAM domains) | | Descriptor: | BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, NAD(+) hydrolase SARM1 | | Authors: | Kerry, P.S, Nanson, J.D, Adams, S, Cunnea, K, Bosanac, T, Kobe, B, Hughes, R.O, Ve, T. | | Deposit date: | 2021-06-21 | | Release date: | 2022-03-23 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structural basis of SARM1 activation, substrate recognition, and inhibition by small molecules.
Mol.Cell, 82, 2022
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7UXU
 | | CryoEM structure of the TIR domain from AbTir in complex with 3AD | | Descriptor: | Molecular chaperone Tir, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(8-azanylisoquinolin-2-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | | Authors: | Li, S, Nanson, J.D, Manik, M.K, Gu, W, Landsberg, M.J, Ve, T, Kobe, B. | | Deposit date: | 2022-05-06 | | Release date: | 2022-09-07 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (2.74 Å) | | Cite: | Cyclic ADP ribose isomers: Production, chemical structures, and immune signaling.
Science, 377, 2022
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6XZW
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