7OOW
 
 | | Crystal structure of PIM1 in complex with ARC-1415 | | Descriptor: | 1,2-ETHANEDIOL, INHIBITOR ARC-1415, MAGNESIUM ION, ... | | Authors: | Chaikuad, A, Dixon-Clarke, S.E, Nonga, O.E, Uri, A, Bullock, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-05-28 | | Release date: | 2021-08-04 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal Structure-Guided Design of Bisubstrate Inhibitors and Photoluminescent Probes for Protein Kinases of the PIM Family.
Molecules, 26, 2021
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8PF5
 | | Crystal structure of Trypanosoma brucei trypanothione reductase in complex with 1-(3,4-dichlorobenzyl)-4-(((5-((4-fluorophenethyl)carbamoyl)furan-2-yl)methyl)carbamoyl)-1-(3-phenylpropyl)piperazin-1-ium | | Descriptor: | 4-[(3,4-dichlorophenyl)methyl]-~{N}-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]furan-2-yl]methyl]-4-(3-phenylpropyl)-1,4$l^{4}-diazinane-1-carboxamide, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Exertier, C, Antonelli, L, Fiorillo, A, Ilari, A. | | Deposit date: | 2023-06-15 | | Release date: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Fragment Merging, Growing, and Linking Identify New Trypanothione Reductase Inhibitors for Leishmaniasis.
J.Med.Chem., 67, 2024
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7ONN
 | | Crystal structure of PBP3 transpeptidase domain from E. coli in complex with AIC499 | | Descriptor: | (2S)-2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2S)-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-3-[4-[N-[(3R)-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid, DODECAETHYLENE GLYCOL, Peptidoglycan D,D-transpeptidase FtsI | | Authors: | Freischem, S, Grimm, I, Weiergraeber, O.H. | | Deposit date: | 2021-05-25 | | Release date: | 2021-08-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Interaction Mode of the Novel Monobactam AIC499 Targeting Penicillin Binding Protein 3 of Gram-Negative Bacteria.
Biomolecules, 11, 2021
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6ML5
 | | ZBTB24 Zinc Fingers 4-8 with 19+1mer DNA Oligonucleotide (Sequence 4) | | Descriptor: | 1,2-ETHANEDIOL, DNA (5'-D(*AP*CP*GP*CP*AP*GP*GP*TP*CP*CP*TP*GP*GP*AP*CP*GP*AP*AP*TP*T)-3'), DNA (5'-D(*TP*AP*AP*TP*TP*CP*GP*TP*CP*CP*AP*GP*GP*AP*CP*CP*TP*GP*CP*G)-3'), ... | | Authors: | Horton, J.R, Cheng, X, Ren, R. | | Deposit date: | 2018-09-26 | | Release date: | 2019-07-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural basis of specific DNA binding by the transcription factor ZBTB24.
Nucleic Acids Res., 47, 2019
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8Q9Q
 | | Crystal Structure of the MADS-box/MEF2 Domain of MEF2D bound to dsDNA and HDAC7 deacetylase binding motif | | Descriptor: | HDAC7 (histone deacetylase 7) binding motif peptide: GLY-VAL-VAL-LYS-GLN-LYS-LEU-ALA-GLU-VAL-ILE-LEU-LYS-LYS-GLN, MADS box dsDNA: AACTATTTATAAGA, MADS box dsDNA: TCTTATAAATAGTT, ... | | Authors: | Chinellato, M, Carli, A, Perin, S, Mazzocato, Y, Biondi, B, Di Giorgio, E, Brancolini, C, Angelini, A, Cendron, L. | | Deposit date: | 2023-08-20 | | Release date: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Folding of Class IIa HDAC Derived Peptides into alpha-helices Upon Binding to Myocyte Enhancer Factor-2 in Complex with DNA.
J.Mol.Biol., 436, 2024
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7ONX
 | | Crystal structure of PBP3 from P. aeruginosa | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Peptidoglycan D,D-transpeptidase FtsI | | Authors: | Freischem, S, Grimm, I, Weiergraeber, O.H. | | Deposit date: | 2021-05-26 | | Release date: | 2021-08-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Interaction Mode of the Novel Monobactam AIC499 Targeting Penicillin Binding Protein 3 of Gram-Negative Bacteria.
Biomolecules, 11, 2021
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6BFT
 | | Structure of Bevacizumab Fab mutant in complex with VEGF | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Avastin Heavy Chain Fab fragment mutant, Avastin Light Chain Fab fragment mutant, ... | | Authors: | Christie, M, Christ, D. | | Deposit date: | 2017-10-27 | | Release date: | 2018-10-31 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Stable human IgG antibody therapeutics with native
framework structure
To Be Published
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5A3A
 | | Crystal structure of the ADP-ribosylating sirtuin (SirTM) from Streptococcus pyogenes (Apo form) | | Descriptor: | 1,2-ETHANEDIOL, GLYCINE, SIR2 FAMILY PROTEIN, ... | | Authors: | Rack, J.G.M, Morra, R, Barkauskaite, E, Kraehenbuehl, R, Ariza, A, Qu, Y, Ortmayer, M, Leidecker, O, Cameron, D.R, Matic, I, Peleg, A.Y, Leys, D, Traven, A, Ahel, I. | | Deposit date: | 2015-05-28 | | Release date: | 2015-07-29 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Identification of a Class of Protein Adp-Ribosylating Sirtuins in Microbial Pathogens.
Mol.Cell, 59, 2015
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6V3W
 | | Human Poly(ADP-Ribose) Polymerase 12, Catalytic fragment with four point mutations in complex with RBN-2397 | | Descriptor: | 5-{[(2S)-1-(3-oxo-3-{4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}propoxy)propan-2-yl]amino}-4-(trifluoromethyl)pyridazin-3(2H)-one, CHLORIDE ION, Protein mono-ADP-ribosyltransferase PARP12 | | Authors: | Swinger, K.K, Gozgit, J.M, Vasbinder, M.M, Wigle, T.J, Kuntz, K.W. | | Deposit date: | 2019-11-26 | | Release date: | 2020-12-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | PARP7 negatively regulates the type I interferon response in cancer cells and its inhibition triggers antitumor immunity.
Cancer Cell, 39, 2021
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6BGA
 | | 2B4 I-Ek TCR-MHC complex with affinity-enhancing Velcro peptide | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2B4 peptide,MHC I-Ek B chain, ... | | Authors: | Gee, M.H, Sibener, L.V, Birnbaum, M.E, Jude, K.M, Garcia, K.C. | | Deposit date: | 2017-10-27 | | Release date: | 2018-07-18 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.307 Å) | | Cite: | Stress-testing the relationship between T cell receptor/peptide-MHC affinity and cross-reactivity using peptide velcro.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6PG3
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7OMF
 | | Structure of a minimal SF3B core in complex with sudemycin D6 (form I) | | Descriptor: | PHD finger-like domain-containing protein 5A, Splicing factor 3B subunit 1, Splicing factor 3B subunit 3, ... | | Authors: | Cretu, C, Pena, V. | | Deposit date: | 2021-05-21 | | Release date: | 2021-08-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structural basis of intron selection by U2 snRNP in the presence of covalent inhibitors.
Nat Commun, 12, 2021
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6UZW
 | | Crystal structure of GLUN1/GLUN2A ligand-binding domain in complex with glycine and UBP791 | | Descriptor: | (2S,3R)-1-[7-(2-carboxyethyl)phenanthrene-2-carbonyl]piperazine-2,3-dicarboxylic acid, GLYCINE, Glutamate receptor ionotropic, ... | | Authors: | Wang, J.X, Furukawa, H. | | Deposit date: | 2019-11-15 | | Release date: | 2020-01-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Structural basis of subtype-selective competitive antagonism for GluN2C/2D-containing NMDA receptors.
Nat Commun, 11, 2020
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7W9H
 | | Crystal structure of the receiver domain of the transcription regulator FleR from Pseudomonas aeruginosa | | Descriptor: | ACETATE ION, CALCIUM ION, Response regulator protein FleR | | Authors: | Sahoo, P.K, Sheenu, n, Jain, D. | | Deposit date: | 2021-12-09 | | Release date: | 2022-12-14 | | Last modified: | 2024-01-03 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | REC domain stabilizes the active heptamer of sigma 54 -dependent transcription factor, FleR from Pseudomonas aeruginosa.
Iscience, 26, 2023
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8CHM
 | | Human FKBP12 in complex with (1S,5S,6R)-10-((S)-(3,5-dichlorophenyl)sulfinyl)-3-(pyridin-2-ylmethyl)-5-vinyl-3,10-diazabicyclo[4.3.1]decan-2-one | | Descriptor: | (1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfinyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Meyners, C, Purder, P.L, Hausch, F. | | Deposit date: | 2023-02-08 | | Release date: | 2023-09-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Deconstructing Protein Binding of Sulfonamides and Sulfonamide Analogues.
Jacs Au, 3, 2023
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6V43
 | | Crystal structure of the flavin oxygenase with cofactor and substrate bound involved in folate catabolism | | Descriptor: | FAD/FMN-containing dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, pteridine-2,4(1H,3H)-dione | | Authors: | Begley, T.P, Adak, S, Zhao, B, Li, P. | | Deposit date: | 2019-11-27 | | Release date: | 2020-12-09 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | A novel flavoenzyme catalyzed Baeyer-Villiger type rearrangement in bacterial folic acid catabolic pathway
To Be Published
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6MMZ
 | | Crystal structure of meta-AAC0038, an environmental aminoglycoside resistance enzyme, H29A mutant apoenzyme | | Descriptor: | Aminoglycoside N(3)-acetyltransferase, CHLORIDE ION, SULFATE ION | | Authors: | Stogios, P.J, Skarina, T, Xu, Z, Yim, V, Savchenko, A, Joachimiak, A, Satchell, K.J, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2018-10-01 | | Release date: | 2018-10-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Structural and molecular rationale for the diversification of resistance mediated by the Antibiotic_NAT family.
Commun Biol, 5, 2022
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8CPB
 | | 1,6-anhydro-n-actetylmuramic acid kinase (AnmK) in complex with AMPPNP, and AnhMurNAc at 1.7 Angstroms resolution. | | Descriptor: | 2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCT-3-YLOXY)-PROPIONIC ACID, Anhydro-N-acetylmuramic acid kinase, GLYCEROL, ... | | Authors: | Jimenez-Faraco, E, Hermoso, J.A. | | Deposit date: | 2023-03-02 | | Release date: | 2023-09-20 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Catalytic process of anhydro-N-acetylmuramic acid kinase from Pseudomonas aeruginosa.
J.Biol.Chem., 299, 2023
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8CHJ
 | | Human FKBP12 in complex with (1S,5S,6R)-10-((R)-(3,5-dichlorophenyl)sulfonimidoyl)-3-(pyridin-2-ylmethyl)-5-vinyl-3,10-diazabicyclo[4.3.1]decan-2-one | | Descriptor: | (1S,5S,6R)-10-[[3,5-bis(chloranyl)phenyl]sulfonimidoyl]-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Meyners, C, Purder, P.L, Hausch, F. | | Deposit date: | 2023-02-08 | | Release date: | 2023-09-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.697 Å) | | Cite: | Deconstructing Protein Binding of Sulfonamides and Sulfonamide Analogues.
Jacs Au, 3, 2023
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7W4T
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6MNI
 | | Structure of the tandem CACHE domain of PscC | | Descriptor: | CHLORIDE ION, GLYCEROL, Methyl-accepting chemotaxis protein, ... | | Authors: | Johnston, J.M, Gerth, M.L, Ehrhardt, M.K.G. | | Deposit date: | 2018-10-01 | | Release date: | 2019-10-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.696 Å) | | Cite: | Structure of a double CACHE chemoreceptor ligand-binding domain from Pseudomonas syringae provides insights into the basis of proline recognition.
Biochem.Biophys.Res.Commun., 549, 2021
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6PP2
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 4-((4-(2-Amino-4-methylquinolin-7-yl)-2-(aminomethyl)phenoxy)methyl)benzonitrile | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-{[2-(aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl}benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | | Authors: | Chreifi, G, Li, H, Poulos, T.L. | | Deposit date: | 2019-07-05 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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6ANM
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5AKD
 | | MutS in complex with the N-terminal domain of MutL - crystal form 3 | | Descriptor: | DNA MISMATCH REPAIR PROTEIN MUTL, DNA MISMATCH REPAIR PROTEIN MUTS, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Groothuizen, F.S, Winkler, I, Cristovao, M, Fish, A, Winterwerp, H.H.K, Reumer, A, Marx, A.D, Hermans, N, Nicholls, R.A, Murshudov, G.N, Lebbink, J.H.G, Friedhoff, P, Sixma, T.K. | | Deposit date: | 2015-03-03 | | Release date: | 2015-07-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (7.6 Å) | | Cite: | MutS/MutL crystal structure reveals that the MutS sliding clamp loads MutL onto DNA.
Elife, 4, 2015
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8CP9
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