2QY2
 
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5EP1
 | | Quorum-Sensing Signal Integrator LuxO - Catalytic Domain | | Descriptor: | ACETATE ION, Putative repressor protein luxO | | Authors: | Shah, T, Selcuk, H.B, Jeffrey, P.D, Hughson, F.M. | | Deposit date: | 2015-11-11 | | Release date: | 2016-04-20 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure, Regulation, and Inhibition of the Quorum-Sensing Signal Integrator LuxO.
Plos Biol., 14, 2016
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4LUN
 | | Structure of the N-terminal mIF4G domain from S. cerevisiae Upf2, a protein involved in the degradation of mRNAs containing premature stop codons | | Descriptor: | CHLORIDE ION, Nonsense-mediated mRNA decay protein 2 | | Authors: | Fourati, Z, Roy, B, Millan, C, Courreux, P.D, Kervestin, S, van Tilbeurgh, H, He, F, Uson, I, Jacobson, A, Graille, M. | | Deposit date: | 2013-07-25 | | Release date: | 2014-07-30 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.641 Å) | | Cite: | A highly conserved region essential for NMD in the Upf2 N-terminal domain.
J.Mol.Biol., 426, 2014
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2R02
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6DMK
 | | A multiconformer ligand model of an isoxazolyl-benzimidazole ligand bound to the bromodomain of human CREBBP | | Descriptor: | 1,2-ETHANEDIOL, 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole, CREB-binding protein, ... | | Authors: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | | Deposit date: | 2018-06-05 | | Release date: | 2018-12-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
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2G72
 | | Structure of hPNMT with inhibitor 3-fluoromethyl-7-thiomorpholinosulfonamide-THIQ and AdoMet | | Descriptor: | (3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE, Phenylethanolamine N-methyltransferase, S-ADENOSYLMETHIONINE | | Authors: | Tyndall, J.D.A, Gee, C.L, Martin, J.L. | | Deposit date: | 2006-02-27 | | Release date: | 2007-02-13 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Enzyme Adaptation to Inhibitor Binding: A Cryptic Binding Site in Phenylethanolamine N-Methyltransferase
J.Med.Chem., 50, 2007
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7Y8M
 | | Structure of ScIRED-R2-V3 from Streptomyces clavuligerus in complex with 5-(3-fluorophenyl)-3,4-dihydro-2H-pyrrole | | Descriptor: | 2-[2,5-bis(fluoranyl)phenyl]pyrrolidine, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, reductase | | Authors: | Zhang, L.L, Liu, W.D, Shi, M, Huang, J.W, Yang, Y, Chen, C.C, Guo, R.T. | | Deposit date: | 2022-06-24 | | Release date: | 2023-06-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Engineered Imine Reductase for Larotrectinib Intermediate Manufacture
Acs Catalysis, 12, 2022
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5EP4
 | | Structure, Regulation, and Inhibition of the Quorum-Sensing Signal Integrator LuxO | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Shah, T, Selcuk, H.B, Jeffrey, P.D, Hughson, F.M. | | Deposit date: | 2015-11-11 | | Release date: | 2016-04-20 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure, Regulation, and Inhibition of the Quorum-Sensing Signal Integrator LuxO.
Plos Biol., 14, 2016
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2QN2
 | | Glycogen Phosphorylase b in complex with Maslinic Acid | | Descriptor: | Glycogen phosphorylase, muscle form, maslinic acid | | Authors: | Zographos, S.E, Leonidas, D.D, Alexacou, K.-M, Hayes, J, Oikonomakos, N.G. | | Deposit date: | 2007-07-17 | | Release date: | 2008-06-03 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.698 Å) | | Cite: | Naturally occurring pentacyclic triterpenes as inhibitors of glycogen phosphorylase: synthesis, structure-activity relationships, and X-ray crystallographic studies
J.Med.Chem., 51, 2008
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2FVV
 | | Human Diphosphoinositol polyphosphate phosphohydrolase 1 | | Descriptor: | CHLORIDE ION, Diphosphoinositol polyphosphate phosphohydrolase 1, INOSITOL HEXAKISPHOSPHATE, ... | | Authors: | Hallberg, B.M, Kursula, P, Ogg, D, Arrowsmith, C, Berglund, H, Edwards, A, Ehn, M, Flodin, S, Graslund, S, Hammarstrom, M, Hogbom, M, Holmberg-Schiavone, L, Kotenyova, T, Nilsson-Ehle, P, Nordlund, P, Nyman, T, Sagemark, J, Stenmark, P, Sundstrom, M, Thorsell, A.G, van den Berg, S, Weigelt, J, Persson, C, Structural Genomics Consortium (SGC) | | Deposit date: | 2006-01-31 | | Release date: | 2006-03-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Crystal structure of human diphosphoinositol phosphatase 1
Proteins, 77, 2009
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5EQP
 | | Crystal structure of choline kinase alpha-1 bound by 6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline (compound 37) | | Descriptor: | 6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline, Choline kinase alpha | | Authors: | Zhou, T, Zhu, X, Dalgarno, D.C. | | Deposit date: | 2015-11-13 | | Release date: | 2016-01-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Novel Small Molecule Inhibitors of Choline Kinase Identified by Fragment-Based Drug Discovery.
J.Med.Chem., 59, 2016
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2FYU
 | | Crystal structure of bovine heart mitochondrial bc1 with jg144 inhibitor | | Descriptor: | (5S)-3-ANILINO-5-(2,4-DIFLUOROPHENYL)-5-METHYL-1,3-OXAZOLIDINE-2,4-DIONE, Cytochrome b, Cytochrome c1, ... | | Authors: | Xia, D, Esser, L. | | Deposit date: | 2006-02-08 | | Release date: | 2006-08-29 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Surface-modulated motion switch: Capture and release of iron-sulfur protein in the cytochrome bc1 complex.
Proc.Natl.Acad.Sci.Usa, 103, 2006
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2G3F
 | | Crystal Structure of imidazolonepropionase complexed with imidazole-4-acetic acid sodium salt, a substrate homologue | | Descriptor: | 2H-IMIDAZOL-4-YLACETIC ACID, Imidazolonepropionase, ZINC ION | | Authors: | Yu, Y, Liang, Y.H, Su, X.D. | | Deposit date: | 2006-02-19 | | Release date: | 2006-09-26 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A catalytic mechanism revealed by the crystal structures of the imidazolonepropionase from Bacillus subtilis
J.Biol.Chem., 281, 2006
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8U70
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6UW1
 | | The crystal structure of FbiA from Mycobacterium Smegmatis, Fo bound form | | Descriptor: | 1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol, CALCIUM ION, Phosphoenolpyruvate transferase | | Authors: | Grinter, R, Gillett, D, Cordero, P.R.F, Greening, C. | | Deposit date: | 2019-11-04 | | Release date: | 2020-05-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.205 Å) | | Cite: | Cellular and Structural Basis of Synthesis of the Unique Intermediate Dehydro-F420-0 in Mycobacteria.
mSystems, 5, 2020
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6DR8
 | | Metallo-beta-lactamase from Cronobacter sakazakii (Enterobacter sakazakii) HARLDQ motif mutant S60/R118H/Q121H/K254H | | Descriptor: | (2-hydroxyethoxy)acetaldehyde, Beta-lactamase, PHOSPHATE ION, ... | | Authors: | Monteiro Pedroso, M, Waite, D, Natasa, M, McGeary, R, Guddat, L, Hugenholtz, P, Schenk, G. | | Deposit date: | 2018-06-11 | | Release date: | 2019-06-19 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.476 Å) | | Cite: | Broad spectrum antibiotic-degrading metallo-beta-lactamases are phylogenetically diverse
Protein Cell, 2020
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3KP8
 | | The thioredoxin-like domain of a VKOR homolog from Synechococcus sp. | | Descriptor: | VKORC1/thioredoxin domain protein | | Authors: | Li, W, Schulman, S, Dutton, R.J, Boyd, D, Beckwith, J, Rapoport, T.A. | | Deposit date: | 2009-11-15 | | Release date: | 2010-03-02 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Structure of a bacterial homologue of vitamin K epoxide reductase.
Nature, 463, 2010
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8D1T
 | | Crystal structure of human USP30 in complex with a covalent inhibitor 552 and a Fab | | Descriptor: | (1R,2R,4S,7E)-7-[amino(sulfanyl)methylidene]-2-{[(1P)-3-chloro-3'-(1-cyanocyclopropyl)[1,1'-biphenyl]-4-carbonyl]amino}-7-azabicyclo[2.2.1]heptan-7-ium, 1,2-ETHANEDIOL, Ubiquitin carboxyl-terminal hydrolase 30, ... | | Authors: | Song, X, Butler, J, Li, C, Zhang, K, Zhang, D, Hao, Y. | | Deposit date: | 2022-05-27 | | Release date: | 2023-02-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | TBD
To Be Published
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8DH0
 | | T7 RNA polymerase elongation complex with unnatural base dDs | | Descriptor: | GLYCEROL, Non-template strand DNA, RNA, ... | | Authors: | Oh, J, Wang, D. | | Deposit date: | 2022-06-24 | | Release date: | 2023-02-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structural basis of transcription recognition of a hydrophobic unnatural base pair by T7 RNA polymerase.
Nat Commun, 14, 2023
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1VJY
 | | Crystal Structure of a Naphthyridine Inhibitor of Human TGF-beta Type I Receptor | | Descriptor: | 2-[5-(6-METHYLPYRIDIN-2-YL)-2,3-DIHYDRO-1H-PYRAZOL-4-YL]-1,5-NAPHTHYRIDINE, TGF-beta receptor type I | | Authors: | Gellibert, F, Woolven, J, Fouchet, M.-H, Mathews, N, Goodland, H, Lovegrove, V, Laroze, A, Nguyen, V.-L, Sautet, S, Wang, R, Janson, C, Smith, W, Krysa, G, Boullay, V, de Gouville, A.-C, Huet, S, Hartley, D. | | Deposit date: | 2004-04-07 | | Release date: | 2004-08-31 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of 1,5-Naphthyridine Derivatives as a Novel Series of Potent and Selective TGF-beta Type I Receptor Inhibitors.
J.Med.Chem., 47, 2004
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8TUC
 | | Unphosphorylated CaMKK2 in complex with CC-8977 | | Descriptor: | (4M)-2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid, 1,2-ETHANEDIOL, Calcium/calmodulin-dependent protein kinase kinase 2, ... | | Authors: | Bernard, S.M, Shanmugasundaram, V, D'Agostino, L. | | Deposit date: | 2023-08-16 | | Release date: | 2023-12-13 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Identification of Small Molecule Inhibitors and Ligand Directed Degraders of Calcium/Calmodulin Dependent Protein Kinase Kinase 1 and 2 (CaMKK1/2).
J.Med.Chem., 66, 2023
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6UDI
 | | X-ray co-crystal structure of compound 20 with Mcl-1 | | Descriptor: | (4S,7aR,9aR,10S,11E,18R)-6'-chloro-N-(dimethylsulfamoyl)-18-hydroxy-10-methoxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide, Induced myeloid leukemia cell differentiation protein Mcl-1 | | Authors: | Huang, X, Whittington, D. | | Deposit date: | 2019-09-19 | | Release date: | 2019-12-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.
J.Med.Chem., 62, 2019
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8TQP
 | | HIV-CA Disulfide linked Hexamer bound to Quinazolin-4-one Scaffold inhibitor | | Descriptor: | 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-{(1R)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}acetamide, Gag polyprotein | | Authors: | Goldstone, D.C, Barnett, M.J, Taka, J.R.H. | | Deposit date: | 2023-08-08 | | Release date: | 2023-12-20 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery, Crystallographic Studies, and Mechanistic Investigations of Novel Phenylalanine Derivatives Bearing a Quinazolin-4-one Scaffold as Potent HIV Capsid Modulators.
J.Med.Chem., 66, 2023
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8CX0
 | | Cryo-EM structure of human APOBEC3G/HIV-1 Vif/CBFbeta/ELOB/ELOC monomeric complex | | Descriptor: | Core-binding factor subunit beta, DNA dC->dU-editing enzyme APOBEC-3G, Elongin-B, ... | | Authors: | Li, Y, Langley, C, Azumaya, C.M, Echeverria, I, Chesarino, N.M, Emerman, M, Cheng, Y, Gross, J.D. | | Deposit date: | 2022-05-19 | | Release date: | 2023-02-15 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | The structural basis for HIV-1 Vif antagonism of human APOBEC3G.
Nature, 615, 2023
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8TOV
 | | HIV-CA Disulfide linked Hexamer bound to Quinazolin-4-one Scaffold inhibitor | | Descriptor: | 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-{3-[4-(morpholine-4-sulfonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}ethyl]acetamide, Matrix protein p17 | | Authors: | Goldstone, D.C, Barnett, M.J, Taka, J.R.H. | | Deposit date: | 2023-08-04 | | Release date: | 2023-12-20 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery, Crystallographic Studies, and Mechanistic Investigations of Novel Phenylalanine Derivatives Bearing a Quinazolin-4-one Scaffold as Potent HIV Capsid Modulators.
J.Med.Chem., 66, 2023
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