8C71
 
 | | Pyrrolidine fragment 5b bound to endothiapepsin | | Descriptor: | (3~{R},4~{R})-4-(3,4-dihydro-1~{H}-isoquinolin-2-yl)pyrrolidin-3-ol, Endothiapepsin, GLYCEROL | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-01-12 | | Release date: | 2023-05-24 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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8C72
 | | Pyrrolidine fragment 10b bound to endothiapepsin | | Descriptor: | (3~{S},4~{S})-4-(4-pyridin-2-yl-1,2,3-triazol-1-yl)piperidin-3-ol, Endothiapepsin, GLYCEROL | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-01-12 | | Release date: | 2023-05-24 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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6EZB
 | | Crystal Structure of human tRNA-dihydrouridine(20) synthase catalytic domain Q305K mutant | | Descriptor: | FLAVIN MONONUCLEOTIDE, GLYCEROL, SULFATE ION, ... | | Authors: | Bou-Nader, C, Bregeon, D, Pecqueur, L, Fontecave, M, Hamdane, D. | | Deposit date: | 2017-11-14 | | Release date: | 2018-09-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Electrostatic Potential in the tRNA Binding Evolution of Dihydrouridine Synthases.
Biochemistry, 57, 2018
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4LZ0
 | | A236G Epi-isozizaene synthase: Complex with Mg, inorganic pyrophosphate and benzyl triethyl ammonium cation | | Descriptor: | Epi-isozizaene synthase, MAGNESIUM ION, N-benzyl-N,N-diethylethanaminium, ... | | Authors: | Li, R, Chou, W, Himmelberger, J.A, Litwin, K, Harris, G, Cane, D.E, Christianson, D.W. | | Deposit date: | 2013-07-31 | | Release date: | 2013-12-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.754 Å) | | Cite: | Reprogramming the Chemodiversity of Terpenoid Cyclization by Remolding the Active Site Contour of epi-Isozizaene Synthase.
Biochemistry, 53, 2014
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2OTN
 | | Crystal structure of the catalytically active form of diaminopimelate epimerase from Bacillus anthracis | | Descriptor: | Diaminopimelate epimerase | | Authors: | Matho, M.H, Fukuda, K, Santelli, E, Jaroszewski, L, Liddington, R.C, Roper, D. | | Deposit date: | 2007-02-08 | | Release date: | 2008-03-04 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure and inhibition of a catalytically active form of diaminopimelate epimerase (DapF)from Bacillus anthracis
To be Published
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8C74
 | | Pyrrolidine fragment 10d bound to endothiapepsin | | Descriptor: | (3~{R},4~{R})-4-[4-[(4-azanylphenoxy)methyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol, Endothiapepsin, GLYCEROL | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-01-12 | | Release date: | 2023-05-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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7T1Y
 | | Structure of the Fbw7-Skp1-MycCdegron complex | | Descriptor: | F-box/WD repeat-containing protein 7, Myc proto-oncogene protein C terminal degron, S-phase kinase-associated protein 1, ... | | Authors: | Wang, B, Rusnac, D.V, Clurman, B.E, Zheng, N. | | Deposit date: | 2021-12-02 | | Release date: | 2022-02-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Two diphosphorylated degrons control c-Myc degradation by the Fbw7 tumor suppressor.
Sci Adv, 8, 2022
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3NWM
 | | Crystal structure of a single chain construct composed of MHC class I H-2Kd, beta-2microglobulin and a peptide which is an autoantigen for type 1 diabetes | | Descriptor: | Peptide/beta-2microglobulin/MHC class I H-2Kd chimeric protein | | Authors: | Ramagopal, U.A, Samanta, D, Nathenson, S.G, Almo, S.C. | | Deposit date: | 2010-07-09 | | Release date: | 2011-07-06 | | Last modified: | 2017-06-28 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural and functional characterization of a single-chain peptide-MHC molecule that modulates both naive and activated CD8+ T cells.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3NXH
 | | Crystal Structure of the transcriptional regulator yvhJ from Bacillus subtilis. Northeast Structural Genomics Consortium Target SR735. | | Descriptor: | transcriptional regulator yvhJ | | Authors: | Vorobiev, S, Chen, Y, Seetharaman, J, Sahdev, S, Xiao, R, Ciccosanti, C, Lee, D, Everett, J.K, Nair, R, Acton, T.B, Rost, B, Montelione, G.T, Hunt, J.F, Tong, L, Northeast Structural Genomics Consortium (NESG) | | Deposit date: | 2010-07-13 | | Release date: | 2010-08-04 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (2.584 Å) | | Cite: | Crystal Structure of the transcriptional regulator yvhJ from Bacillus subtilis.
To be Published
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1KGS
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7T1Z
 | | Structure of the Fbw7-Skp1-MycNdegron complex | | Descriptor: | F-box/WD repeat-containing protein 7, Myc proto-oncogene N terminal degron, S-phase kinase-associated protein 1, ... | | Authors: | Wang, B, Rusnac, D.V, Clurman, B.E, Zheng, N. | | Deposit date: | 2021-12-02 | | Release date: | 2022-02-16 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Two diphosphorylated degrons control c-Myc degradation by the Fbw7 tumor suppressor.
Sci Adv, 8, 2022
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6EZA
 | | Crystal Structure of human tRNA-dihydrouridine(20) synthase catalytic domain E294K mutant | | Descriptor: | CHLORIDE ION, FLAVIN MONONUCLEOTIDE, GLYCEROL, ... | | Authors: | Bou-Nader, C, Bregeon, D, Pecqueur, L, Vincent, G, Fontecave, M, Hamdane, D. | | Deposit date: | 2017-11-14 | | Release date: | 2018-09-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Electrostatic Potential in the tRNA Binding Evolution of Dihydrouridine Synthases.
Biochemistry, 57, 2018
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8C6S
 | | Fragment screening hit III bound to endothiapepsin | | Descriptor: | 4-(1,4-diazepan-1-ylsulfonyl)isoquinoline, Endothiapepsin, GLYCEROL | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-01-12 | | Release date: | 2023-05-24 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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5X4X
 | | Mutant human thymidylate synthase A191K crystallized in a sulfate-containing condition | | Descriptor: | SULFATE ION, Thymidylate synthase | | Authors: | Chen, D, Jansson, A, Larsson, A, Nordlund, P. | | Deposit date: | 2017-02-14 | | Release date: | 2017-06-28 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Structural analyses of human thymidylate synthase reveal a site that may control conformational switching between active and inactive states
J. Biol. Chem., 292, 2017
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8C6T
 | | Fragment screening hit IV bound to endothiapepsin | | Descriptor: | 1-[3,5-bis(chloranyl)phenoxy]propan-2-amine, Endothiapepsin, GLYCEROL | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-01-12 | | Release date: | 2023-05-24 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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7T7Q
 | | R-27 In Complex with S. aureus DHFR and alpha-NADPH - Remediated for comparison with tNADPH | | Descriptor: | 6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine, ACETATE ION, Dihydrofolate reductase, ... | | Authors: | Reeve, S.M, Wang, S, Donald, B.R, Wright, D.L. | | Deposit date: | 2021-12-15 | | Release date: | 2022-02-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Chiral evasion and stereospecific antifolate resistance in Staphylococcus aureus.
Plos Comput.Biol., 18, 2022
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5BXJ
 | | Complex of the Fk1 domain mutant A19T of FKBP51 with 4-Nitrophenol | | Descriptor: | P-NITROPHENOL, Peptidyl-prolyl cis-trans isomerase FKBP5 | | Authors: | Wu, D, Tao, X, Chen, Z, Han, J, Jia, W, Li, X, Wang, Z, He, Y.X. | | Deposit date: | 2015-06-09 | | Release date: | 2016-05-25 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | The environmental endocrine disruptor p-nitrophenol interacts with FKBP51, a positive regulator of androgen receptor and inhibits androgen receptor signaling in human cells
J. Hazard. Mater., 307, 2016
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5X4W
 | | Mutant human thymidylate synthase A191K crystallized in a sulfate-free condition | | Descriptor: | PHOSPHATE ION, Thymidylate synthase | | Authors: | Chen, D, Jansson, A, Larsson, A, Nordlund, P. | | Deposit date: | 2017-02-14 | | Release date: | 2017-06-28 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural analyses of human thymidylate synthase reveal a site that may control conformational switching between active and inactive states
J. Biol. Chem., 292, 2017
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2OS7
 | | Caf1M periplasmic chaperone tetramer | | Descriptor: | Chaperone protein caf1M | | Authors: | Knight, S.D, Zavialov, A.Z. | | Deposit date: | 2007-02-05 | | Release date: | 2007-04-17 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | A novel self-capping mechanism controls aggregation of periplasmic chaperone Caf1M
MOL.MICROBIOL., 64, 2007
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3NTA
 | | Structure of the Shewanella loihica PV-4 NADH-dependent persulfide reductase | | Descriptor: | CHLORIDE ION, COENZYME A, FAD-dependent pyridine nucleotide-disulphide oxidoreductase, ... | | Authors: | Sazinsky, M.H, Crane, E.J, Warner, M.D, Lukose, V, Lee, K.H. | | Deposit date: | 2010-07-03 | | Release date: | 2010-12-08 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Characterization of an NADH-Dependent Persulfide Reductase from Shewanella loihica PV-4: Implications for the Mechanism of Sulfur Respiration via FAD-Dependent Enzymes .
Biochemistry, 50, 2010
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6R2V
 | | Arabidopsis NF-Y/CCAAT-box complex | | Descriptor: | FT (-5kb) CCAAT-box 3', FT (-5kb) CCAAT-box 5', NF-YB2, ... | | Authors: | Chaves-Sanjuan, A, Gnesutta, N, Chiara, M, Bernardini, A, Fornara, F, Horner, D, Nardini, M, Mantovani, R. | | Deposit date: | 2019-03-19 | | Release date: | 2020-09-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.503 Å) | | Cite: | Structural determinants for NF-Y subunit organization and NF-Y/DNA association in plants.
Plant J., 105, 2021
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2PBI
 | | The multifunctional nature of Gbeta5/RGS9 revealed from its crystal structure | | Descriptor: | GLYCEROL, Guanine nucleotide-binding protein subunit beta 5, Regulator of G-protein signaling 9 | | Authors: | Cheever, M.L, Snyder, J.T, Gershburg, S, Siderovski, D.P, Harden, T.K, Sondek, J. | | Deposit date: | 2007-03-28 | | Release date: | 2008-01-29 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structure of the multifunctional Gbeta5-RGS9 complex.
Nat.Struct.Mol.Biol., 15, 2008
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3NVL
 | | Crystal Structure of Phosphoglycerate Mutase from Trypanosoma brucei | | Descriptor: | 2,3-bisphosphoglycerate-independent phosphoglycerate mutase, COBALT (II) ION, SULFATE ION | | Authors: | Mercaldi, G.F, Pereira, H.M, Cordeiro, A.T, Andricopulo, A.D, Thiemann, O.H. | | Deposit date: | 2010-07-08 | | Release date: | 2011-07-27 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of phosphoglycerate mutase from Trypanosoma brucei.
Febs J., 279, 2012
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6R60
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3NT6
 | | Structure of the Shewanella loihica PV-4 NADH-dependent persulfide reductase C43S/C531S Double Mutant | | Descriptor: | CHLORIDE ION, COENZYME A, FAD-dependent pyridine nucleotide-disulphide oxidoreductase, ... | | Authors: | Sazinsky, M.H, Crane, E.J, Warner, M.D, Lukose, V, Lee, K.H, Lopez, K. | | Deposit date: | 2010-07-02 | | Release date: | 2010-12-08 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Characterization of an NADH-Dependent Persulfide Reductase from Shewanella loihica PV-4: Implications for the Mechanism of Sulfur Respiration via FAD-Dependent Enzymes .
Biochemistry, 50, 2010
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