6XZU
 
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6USY
 | | COAGULATION FACTOR XI CATALYTIC DOMAIN (C123S) IN COMPLEX WITH NVP-XIV936 | | Descriptor: | 1-[(2S)-2-{3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-(propan-2-yl)phenyl}-2-hydroxyethyl]-1H-indole-7-carboxylic acid, Coagulation factor XIa light chain | | Authors: | Weihofen, W.A, Clark, K, Nunes, S. | | Deposit date: | 2019-10-28 | | Release date: | 2020-07-01 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
J.Med.Chem., 63, 2020
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6YB8
 | | Human octameric PAICS in complex with CAIR and SAICAR | | Descriptor: | (2~{S})-2-[[5-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]car bonylamino]butanedioic acid, 1,2-ETHANEDIOL, 5-AMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID, ... | | Authors: | Skerlova, J, Unterlass, J, Gottmann, M, Homan, E, Helleday, T, Jemth, A.S, Stenmark, P. | | Deposit date: | 2020-03-16 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Crystal structures of human PAICS reveal substrate and product binding of an emerging cancer target.
J.Biol.Chem., 295, 2020
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6UVJ
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6UVP
 | | BACE-1 in complex with compound #3 | | Descriptor: | Beta-secretase 1, GLYCEROL, N-{(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide, ... | | Authors: | Hendle, J, Timm, D.E. | | Deposit date: | 2019-11-04 | | Release date: | 2019-12-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
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6UWV
 | | BACE-1 in complex with compound #34 | | Descriptor: | (4aR,7aR)-7a-[(1R,2R)-2-(2-{[(1R,2R)-2-methylcyclopropyl]methoxy}propan-2-yl)cyclopropyl]-6-(pyrimidin-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, GLYCEROL, ... | | Authors: | Hendle, J, Stout, S.L. | | Deposit date: | 2019-11-05 | | Release date: | 2019-12-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
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6ALP
 | | VioC L-arginine hydroxylase bound to Fe(II), 3S-hydroxy-L-arginine, and succinate | | Descriptor: | (2S,3S)-3-HYDROXYARGININE, Alpha-ketoglutarate-dependent L-arginine hydroxylase, FE (II) ION, ... | | Authors: | Mitchell, A.J, Dunham, N.P, Boal, A.K. | | Deposit date: | 2017-08-08 | | Release date: | 2017-09-06 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Visualizing the Reaction Cycle in an Iron(II)- and 2-(Oxo)-glutarate-Dependent Hydroxylase.
J. Am. Chem. Soc., 139, 2017
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6ARD
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6UVY
 | | BACE-1 in complex with compound #18 | | Descriptor: | (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide, Beta-secretase 1, GLYCEROL, ... | | Authors: | Hendle, J, Timm, D.E. | | Deposit date: | 2019-11-04 | | Release date: | 2019-12-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
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1TT8
 | | CHORISMATE LYASE WITH PRODUCT, 1.0 A RESOLUTION | | Descriptor: | Chorismate-pyruvate lyase, P-HYDROXYBENZOIC ACID | | Authors: | Gallagher, D.T, Mayhew, M, Holden, M.J, Vilker, V, Howard, A. | | Deposit date: | 2004-06-22 | | Release date: | 2004-12-28 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Structural analysis of ligand binding and catalysis in chorismate lyase.
Arch.Biochem.Biophys., 445, 2006
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6YRO
 | | Streptococcus suis SadP mutant - N285D | | Descriptor: | GLYCEROL, SODIUM ION, SadP | | Authors: | Papageorgiou, A.C, Haataja, S. | | Deposit date: | 2020-04-20 | | Release date: | 2020-08-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | The binding mechanism of the virulence factor Streptococcus suis adhesin P subtype to globotetraosylceramide is associated with systemic disease.
J.Biol.Chem., 295, 2020
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6YAT
 | | Crystal structure of STK4 (MST1) in complex with compound 6 | | Descriptor: | (2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid, 4-[5-(3-chlorophenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine, GLYCEROL, ... | | Authors: | Chaikuad, A, Bata, N, Limpert, A.S, Lambert, L.J, Bakas, N.A, Cosford, N.D.P, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-03-13 | | Release date: | 2020-04-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Inhibitors of the Hippo Pathway Kinases STK3/MST2 and STK4/MST1 Have Utility for the Treatment of Acute Myeloid Leukemia.
J.Med.Chem., 65, 2022
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6M3C
 | | hAPC-h1573 Fab complex | | Descriptor: | Vitamin K-dependent protein C heavy chain, Vitamin K-dependent protein C light chain, h1573 Fab H chain, ... | | Authors: | Wang, X, Wang, D, Zhao, X, Egner, U. | | Deposit date: | 2020-03-03 | | Release date: | 2020-07-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Targeted inhibition of activated protein C by a non-active-site inhibitory antibody to treat hemophilia.
Nat Commun, 11, 2020
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6M3B
 | | hAPC-c25k23 Fab complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Vitamin K-dependent protein C heavy chain, Vitamin K-dependent protein C light chain, ... | | Authors: | Wang, X, Li, L, Zhao, X, Egner, U. | | Deposit date: | 2020-03-03 | | Release date: | 2020-07-08 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Targeted inhibition of activated protein C by a non-active-site inhibitory antibody to treat hemophilia.
Nat Commun, 11, 2020
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6UVV
 | | BACE-1 in complex with compound #17 | | Descriptor: | (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-butylcyclopropane-1-carboxamide, Beta-secretase 1, GLYCEROL, ... | | Authors: | Hendle, J, Timm, D.E. | | Deposit date: | 2019-11-04 | | Release date: | 2019-12-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
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6AZT
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6MCW
 | | Crystal structure of the P450 domain of the CYP51-ferredoxin fusion protein from Methylococcus capsulatus, complex with the detergent Anapoe-X-114 | | Descriptor: | 23-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3,6,9,12,15,18,21-heptaoxatricosan-1-ol, Cytochrome P450 51, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Hargrove, T, Wawrzak, Z, Lamb, D.C, Lepesheva, G.I. | | Deposit date: | 2018-09-02 | | Release date: | 2019-07-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Concerning P450 evolution: Structural Analyses Support Bacterial Origin of Sterol 14 alpha-Demethylases.
Mol.Biol.Evol., 2020
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7KFQ
 | | Crystal structure of the MarR family transcriptional regulator from Variovorax paradoxus bound to 1H-Indole-3-Carboxylic Acid | | Descriptor: | 1H-INDOLE-3-CARBOXYLIC ACID, SULFATE ION, Transcriptional regulator, ... | | Authors: | Walton, W.G, Redinbo, M.R, Dangl, J.L. | | Deposit date: | 2020-10-14 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Diverse MarR bacterial regulators of auxin catabolism in the plant microbiome.
Nat Microbiol, 7, 2022
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7KFO
 | | Crystal structure of the MarR family transcriptional regulator from Variovorax paradoxus bound to Indole 3 acetic acid | | Descriptor: | 1H-INDOL-3-YLACETIC ACID, SULFATE ION, Transcriptional regulator, ... | | Authors: | Walton, W.G, Redinbo, M.R, Dangl, J.L. | | Deposit date: | 2020-10-14 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Diverse MarR bacterial regulators of auxin catabolism in the plant microbiome.
Nat Microbiol, 7, 2022
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7KFS
 | | Crystal structure of the MarR family transcriptional regulator from Variovorax paradoxus bound to Benzoic Acid | | Descriptor: | BENZOIC ACID, SULFATE ION, Transcriptional regulator, ... | | Authors: | Walton, W.G, Redinbo, M.R, Dangl, J.L. | | Deposit date: | 2020-10-14 | | Release date: | 2021-11-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Diverse MarR bacterial regulators of auxin catabolism in the plant microbiome.
Nat Microbiol, 7, 2022
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6UWX
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7KJQ
 | | Crystal structure of the MarR family transcriptional regulator from Variovorax paradoxus bound to Picloram | | Descriptor: | Picloram, SULFATE ION, Transcriptional regulator, ... | | Authors: | Walton, W.G, Redinbo, M.R, Dangl, J.L. | | Deposit date: | 2020-10-26 | | Release date: | 2021-12-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Diverse MarR bacterial regulators of auxin catabolism in the plant microbiome.
Nat Microbiol, 7, 2022
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7KH3
 | | Crystal structure of the MarR family transcriptional regulator from Variovorax paradoxus bound to Indole 3 propionic acid | | Descriptor: | INDOLYLPROPIONIC ACID, SULFATE ION, Transcriptional regulator, ... | | Authors: | Walton, W.G, Redinbo, M.R, Dangl, J.L. | | Deposit date: | 2020-10-19 | | Release date: | 2021-12-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Diverse MarR bacterial regulators of auxin catabolism in the plant microbiome.
Nat Microbiol, 7, 2022
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7KK0
 | | Crystal structure of the MarR family transcriptional regulator from Variovorax paradoxus bound to Catechol | | Descriptor: | CATECHOL, SULFATE ION, Transcriptional regulator, ... | | Authors: | Walton, W.G, Redinbo, M.R, Dangl, J.L. | | Deposit date: | 2020-10-27 | | Release date: | 2021-12-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Diverse MarR bacterial regulators of auxin catabolism in the plant microbiome.
Nat Microbiol, 7, 2022
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7KUA
 | | Crystal structure of the MarR family transcriptional regulator from Pseudomonas putida bound to Indole 3 acetic acid | | Descriptor: | 1H-INDOL-3-YLACETIC ACID, Transcriptional regulator, MarR family | | Authors: | Walton, W.G, Lietzan, A.D, Redinbo, M.R, Dangl, J.L. | | Deposit date: | 2020-11-24 | | Release date: | 2021-12-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Diverse MarR bacterial regulators of auxin catabolism in the plant microbiome.
Nat Microbiol, 7, 2022
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