8PLD
 
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 14. | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, N-Benzyl-2-methoxyacetamide, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
|
|
8PLU
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 31. | | Descriptor: | 4-propan-2-yl-~{N}-pyridin-2-yl-benzamide, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
|
|
4EC3
 | | Structure of berberine bridge enzyme, H174A variant in complex with (S)-reticuline | | Descriptor: | (S)-reticuline, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Winkler, A, Macheroux, P, Gruber, K. | | Deposit date: | 2012-03-26 | | Release date: | 2012-07-18 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.6501 Å) | | Cite: | Catalytic and structural role of a conserved active site histidine in berberine bridge enzyme.
Biochemistry, 51, 2012
|
|
8Q34
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the ligand ZZ001229a | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(1~{H}-imidazo[4,5-b]pyridin-2-ylmethyl)-3-(3-methyl-1,2-diazirin-3-yl)propanamide | | Authors: | MacLean, E.M, Gao, Q, Williams, E, Balcomb, B.H, von Delft, F, Bajusz, D, Keeley, A, Abranyi-Balogh, P, Koekemoer, L, Keseru, G.M. | | Deposit date: | 2023-08-03 | | Release date: | 2024-02-07 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Mapping protein binding sites by photoreactive fragment pharmacophores.
Commun Chem, 7, 2024
|
|
4XJA
 | | Crystal structure of the NanB sialidase from streptococcus pneumoniae in complex with 5-acetamido-2,3-difluoro-3-hydroxy-6-[1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | | Descriptor: | (1s,3R,4S)-1-[(cyclohexylamino)methyl]-3,4-dihydroxycyclopentanesulfonic acid, (2R,3R,4R,5R,6R)-5-acetamido-2,3-difluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-carboxylic acid, DIMETHYL SULFOXIDE, ... | | Authors: | Brear, P. | | Deposit date: | 2015-01-08 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | `The Hunt for Serendipitous Allosteric Sites: Discovery of a novel allosteric inhibitor of the bacterial sialidase NanB
To be published
|
|
5SZJ
 | | Structure of human Rab10 in complex with the bMERB domain of Mical-cL | | Descriptor: | DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, MICAL C-terminal-like protein, ... | | Authors: | Rai, A, Oprisko, A, Campos, J, Fu, Y, Friese, T, Itzen, A, Goody, R.S, Mueller, M.P, Gazdag, E.M. | | Deposit date: | 2016-08-14 | | Release date: | 2016-08-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.66 Å) | | Cite: | bMERB domains are bivalent Rab8 family effectors evolved by gene duplication.
Elife, 5, 2016
|
|
2IE2
 | |
8PLE
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 15. | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, N-(2-methoxy-5-methylphenyl)-N'-4H-1,2,4-triazol-4-ylurea, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
|
|
8PLY
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 35. | | Descriptor: | 4-({[(thiophen-2-yl)methyl]amino}methyl)phenol, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
|
|
3EZP
 | | Crystal Structure Analysis of human HDAC8 D101N variant | | Descriptor: | 4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide, BETA-MERCAPTOETHANOL, Histone deacetylase 8, ... | | Authors: | Dowling, D.P, Gantt, S.L, Gattis, S.G, Fierke, C.A, Christianson, D.W. | | Deposit date: | 2008-10-23 | | Release date: | 2008-12-30 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structural studies of human histone deacetylase 8 and its site-specific variants complexed with substrate and inhibitors.
Biochemistry, 47, 2008
|
|
8PL1
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 2. | | Descriptor: | 5-(methoxymethyl)-1,3,4-thiadiazol-2-amine, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
|
|
8PLS
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 29. | | Descriptor: | 1~{H}-indol-6-yl-(4-methylpiperazin-1-yl)methanone, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
|
|
8PL2
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 3. | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase, ~{N}-(1-propyl-1,2,3,4-tetrazol-5-yl)thiophene-2-carboxamide | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
|
|
8PLF
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 16. | | Descriptor: | 5-methoxy-1,3-benzothiazol-2-amine, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
|
|
8PQY
 | | Cytoplasmic dynein-1 motor domain bound to LIS1 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Cytoplasmic dynein 1 heavy chain 1, ... | | Authors: | Singh, K, Lau, C.K, Manigrasso, G, Gassmann, R, Carter, A.P. | | Deposit date: | 2023-07-12 | | Release date: | 2024-03-27 | | Last modified: | 2024-04-10 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Molecular mechanism of dynein-dynactin complex assembly by LIS1.
Science, 383, 2024
|
|
8PR0
 | | Cytoplasmic dynein-A heavy chain bound to dynactin-p150glued and IC-LC tower | | Descriptor: | Cytoplasmic dynein 1 heavy chain 1, Cytoplasmic dynein 1 intermediate chain 2, Cytoplasmic dynein 1 light intermediate chain 2, ... | | Authors: | Singh, K, Lau, C.K, Manigrasso, G, Gassmann, R, Carter, A.P. | | Deposit date: | 2023-07-12 | | Release date: | 2024-03-27 | | Last modified: | 2024-04-10 | | Method: | ELECTRON MICROSCOPY (9.4 Å) | | Cite: | Molecular mechanism of dynein-dynactin complex assembly by LIS1.
Science, 383, 2024
|
|
8PR1
 | | Cytoplasmic dynein-B heavy chain bound to IC-LC tower | | Descriptor: | Cytoplasmic dynein 1 heavy chain 1, Cytoplasmic dynein 1 intermediate chain 2, Cytoplasmic dynein 1 light intermediate chain 2, ... | | Authors: | Singh, K, Lau, C.K, Manigrasso, G, Gassmann, R, Carter, A.P. | | Deposit date: | 2023-07-12 | | Release date: | 2024-03-27 | | Last modified: | 2024-04-10 | | Method: | ELECTRON MICROSCOPY (8.2 Å) | | Cite: | Molecular mechanism of dynein-dynactin complex assembly by LIS1.
Science, 383, 2024
|
|
4EAF
 | |
8PQV
 | | Cytoplasmic dynein-1 motor domain in post-powerstroke state | | Descriptor: | Cytoplasmic dynein 1 heavy chain 1 | | Authors: | Singh, K, Lau, C.K, Manigrasso, G, Gassmann, R, Carter, A.P. | | Deposit date: | 2023-07-12 | | Release date: | 2024-03-27 | | Last modified: | 2024-04-10 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Molecular mechanism of dynein-dynactin complex assembly by LIS1.
Science, 383, 2024
|
|
1U8K
 | |
1U95
 | | Crystal structure of the HIV-1 Cross Neutralizing Monoclonal Antibody 2F5 in complex with gp41 Peptide ELDHWAS | | Descriptor: | ANTIBODY 2F5 (HEAVY CHAIN), ANTIBODY 2F5 (LIGHT CHAIN), GP41 PEPTIDE | | Authors: | Bryson, S, Julien, J.-P, Hynes, R.C, Pai, E.F. | | Deposit date: | 2004-08-09 | | Release date: | 2004-10-05 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Crystallographic definition of the epitope promiscuity of the broadly neutralizing anti-human immunodeficiency virus type 1 antibody 2F5: vaccine design implications
J.Virol., 83, 2009
|
|
4E4C
 | |
2I6Q
 | | Complement component C2a | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Complement C2a fragment, ... | | Authors: | Milder, F.J, Raaijmakers, H.C.A, Vandeputte, D.A.A, Schouten, A, Huizinga, E.G, Romijn, R.A, Hemrika, W, Roos, A, Daha, M.R, Gros, P. | | Deposit date: | 2006-08-29 | | Release date: | 2006-10-17 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure of complement component c2a: implications for convertase formation and substrate binding.
Structure, 14, 2006
|
|
1U9Q
 | | Crystal structure of cruzain bound to an alpha-ketoester | | Descriptor: | [1-(1-METHYL-4,5-DIOXO-PENT-2-ENYLCARBAMOYL)-2-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER, cruzipain | | Authors: | Lange, M, Weston, S.G, Cheng, H, Culliane, M, Fiorey, M.M, Grisostomi, C, Hardy, L.W, Hartstough, D.S, Pallai, P.V, Tilton, R.F, Baldino, C.M, Brinen, L.S, Engel, J.C, Choe, Y, Price, M.S, Craik, C.S. | | Deposit date: | 2004-08-10 | | Release date: | 2005-03-29 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Development of alpha-keto-based inhibitors of cruzain, a cysteine protease implicated in Chagas disease
Bioorg.Med.Chem., 13, 2005
|
|
8FLN
 | | Crystal structure of BTK C481S kinase domain in complex with pirtobrutinib | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, SULFATE ION, ... | | Authors: | Cedervall, E.P, Morales, T.H, Allerston, C.K. | | Deposit date: | 2022-12-21 | | Release date: | 2023-03-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.334 Å) | | Cite: | Preclinical characterization of pirtobrutinib, a highly selective, noncovalent (reversible) BTK inhibitor.
Blood, 142, 2023
|
|
