5VJ6
 
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7G06
 | | Crystal Structure of human FABP4 in complex with 5-(chloromethyl)-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one, i.e. SMILES c1cccc(c1)C1=NN2C(=N1)NC(=CC2=O)CCl with IC50=28 microM | | Descriptor: | (8S)-5-(chloromethyl)-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one, Fatty acid-binding protein, adipocyte, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Ceccarelli-Simona, M, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.26 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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3AXW
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7FVX
 | | Crystal Structure of human FABP4 in complex with 4-(1-methyl-2-phenylindol-3-yl)cyclohexane-1-carboxylic acid, i.e. SMILES c1ccc2c(c1)C(=C(N2C)c1ccccc1)[C@@H]1CC[C@@H](CC1)C(=O)O with IC50=0.048 microM | | Descriptor: | (1s,4s)-4-(1-methyl-2-phenyl-1H-indol-3-yl)cyclohexane-1-carboxylic acid, Fatty acid-binding protein, adipocyte | | Authors: | Ehler, A, Benz, J, Obst, U, Lerner, C, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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5NDE
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6D1L
 | | Design, synthesis, and X-ray of selenides bearing benzenesulfonamide moiety with neuropathic pain modulating effects | | Descriptor: | 4-[(but-2-yn-1-yl)selanyl]benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Peat, T.S, Angeli, A, di Cesare Mannelli, L, Micheli, L, Ghelardini, C, Supuran, C.T. | | Deposit date: | 2018-04-12 | | Release date: | 2018-06-13 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Design, synthesis and X-ray crystallography of selenides bearing benzenesulfonamide moiety with neuropathic pain modulating effects.
Eur J Med Chem, 154, 2018
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2XOL
 | | High resolution structure of TtrD from Archaeoglobus fulgidus | | Descriptor: | 1,2-ETHANEDIOL, CHAPERONE PROTEIN TTRD | | Authors: | Dawson, A, Coulthurst, S.J, Sargent, F, Hunter, W.N. | | Deposit date: | 2010-08-18 | | Release date: | 2011-09-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Conserved Signal Peptide Recognition Systems Across the Prokaryotic Domains.
Biochemistry, 51, 2012
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8BW5
 | | X-ray structure of the complex between human alpha thrombin and the duplex/quadruplex aptamer M08s-1_41mer | | Descriptor: | D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, M08s-1_41mer, N-acetyl-alpha-neuraminic acid-(2-6)-beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Troisi, R, Napolitano, V, Sica, F. | | Deposit date: | 2022-12-06 | | Release date: | 2023-07-19 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Steric hindrance and structural flexibility shape the functional properties of a guanine-rich oligonucleotide.
Nucleic Acids Res., 51, 2023
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5EJ6
 | | EcMenD-ThDP-Mn2+ complex soaked with 2-ketoglutarate for 2min then soaked with isochorismate for 2 min | | Descriptor: | (4S)-4-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3lambda~5~-thiazol-2-yl}-4-hydroxybutanoic acid, 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase, MANGANESE (II) ION | | Authors: | Song, H.G, Dong, C, Chen, Y.Z, Sun, Y.R, Guo, Z.H. | | Deposit date: | 2015-11-01 | | Release date: | 2016-06-01 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.243 Å) | | Cite: | A Thiamine-Dependent Enzyme Utilizes an Active Tetrahedral Intermediate in Vitamin K Biosynthesis
J.Am.Chem.Soc., 138, 2016
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8W9B
 | | CryoEM structure of human PI3K-alpha (P85/P110-H1047R) with QR-8557 binding at an allosteric site | | Descriptor: | 1-[(1S)-1-(5-fluoranyl-3-methyl-1-benzofuran-2-yl)-2-methyl-propyl]-3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)urea, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Huang, X, Ren, X, Zhong, W. | | Deposit date: | 2023-09-05 | | Release date: | 2024-04-17 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Cryo-EM structures reveal two allosteric inhibition modes of PI3K alpha H1047R involving a re-shaping of the activation loop.
Structure, 32, 2024
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6GOM
 | | KRAS-169 Q61H GPPNHP + PPIN-1 | | Descriptor: | (6~{S})-1-(1~{H}-imidazol-4-ylcarbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one, CITRIC ACID, GTPase KRas, ... | | Authors: | Cruz-Migoni, A, Canning, P, Quevedo, C.E, Carr, S.B, Phillips, S.E.V, Rabbitts, T.H. | | Deposit date: | 2018-06-01 | | Release date: | 2019-02-06 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Structure-based development of new RAS-effector inhibitors from a combination of active and inactive RAS-binding compounds.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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4Z8L
 | | Crystal structure of DCAF1/SIV-MND VPX/MND SAMHD1 NTD ternary complex | | Descriptor: | Protein VPRBP, SAM domain and HD domain-containing protein, Vpx protein, ... | | Authors: | Koharudin, L.M, Wu, Y, Calero, G, Ahn, J, Gronenborn, A.M. | | Deposit date: | 2015-04-09 | | Release date: | 2015-06-17 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural Basis of Clade-specific Engagement of SAMHD1 (Sterile alpha Motif and Histidine/Aspartate-containing Protein 1) Restriction Factors by Lentiviral Viral Protein X (Vpx) Virulence Factors.
J.Biol.Chem., 290, 2015
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9J0O
 | | Arrested elongation complex of mammalian RNA polymerase II with nucleosome (AEC1-nuc) | | Descriptor: | DNA-directed RNA polymerase II subunit E, DNA-directed RNA polymerase II subunit F, DNA-directed RNA polymerase II subunit RPB11-a, ... | | Authors: | Naganuma, M, Kujirai, T, Ehara, H, Uejima, T, Ito, T, Goto, M, Aoki, M, Henmi, M, Miyamoto-Kohno, S, Shirouzu, M, Kurumizaka, H, Sekine, S. | | Deposit date: | 2024-08-02 | | Release date: | 2025-02-05 | | Last modified: | 2025-06-18 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural insights into promoter-proximal pausing of RNA polymerase II at +1 nucleosome.
Sci Adv, 11, 2025
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6QOW
 | | Crystal structure of TrmD, a tRNA-(N1G37) methyltransferase, from Mycobacterium abscessus in complex with Fragment 26 (6-methoxybenzothiazole-2-carboxylic acid) | | Descriptor: | 6-methoxy-1,3-benzothiazole-2-carboxylic acid, SULFATE ION, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Thomas, S.E, Whitehouse, A.J, Coyne, A.G, Abell, C, Mendes, V, Blundell, T.L. | | Deposit date: | 2019-02-12 | | Release date: | 2020-02-26 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification.
Nucleic Acids Res., 48, 2020
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6UKB
 | | Crystal structure of human GAC in complex with inhibitor UPGL00012 | | Descriptor: | Glutaminase kidney isoform, mitochondrial, N-[5-(4-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]oxy}piperidin-1-yl)-1,3,4-thiadiazol-2-yl]acetamide | | Authors: | Huang, Q, Cerione, R.A. | | Deposit date: | 2019-10-04 | | Release date: | 2020-10-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Crystal structure of human GAC in complex with inhibitor UPGL00020
To Be Published
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9FY5
 | | CRYSTAL STRUCTURE OF HUMAN MONOACYLGLYCEROL LIPASE WITH COMPOUND | | Descriptor: | (4aR,8aS)-6-[4-(diphenylmethyl)piperidin-1-yl]carbonyl-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one, 1,2-ETHANEDIOL, Monoglyceride lipase | | Authors: | Gazzi, T, Grether, U, Nazare, M, Hochstrasser, R, Wang, H, Heer, D, Topp, A, Benz, J. | | Deposit date: | 2024-07-02 | | Release date: | 2024-12-11 | | Last modified: | 2025-03-26 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Development of a Highly Selective NanoBRET Probe to Assess MAGL Inhibition in Live Cells.
Chembiochem, 26, 2025
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9J0P
 | | Arrested elongation complex of mammalian RNA polymerase II with nucleosome (AEC2-nuc) | | Descriptor: | DNA-directed RNA polymerase II subunit E, DNA-directed RNA polymerase II subunit F, DNA-directed RNA polymerase II subunit RPB11-a, ... | | Authors: | Naganuma, M, Kujirai, T, Ehara, H, Uejima, T, Ito, T, Goto, M, Aoki, M, Henmi, M, Miyamoto-Kohno, S, Shirouzu, M, Kurumizaka, H, Sekine, S. | | Deposit date: | 2024-08-02 | | Release date: | 2025-02-05 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Structural insights into promoter-proximal pausing of RNA polymerase II at +1 nucleosome.
Sci Adv, 11, 2025
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5VA7
 | | Glucocorticoid Receptor DNA Binding Domain - IL11 AP-1 recognition element Complex | | Descriptor: | DNA (5'-D(*AP*GP*GP*GP*TP*GP*AP*GP*TP*CP*AP*GP*GP*AP*TP*G)-3'), DNA (5'-D(*CP*AP*TP*CP*CP*TP*GP*AP*CP*TP*CP*AP*CP*CP*CP*T)-3'), Glucocorticoid receptor, ... | | Authors: | Weikum, E.R, Ortlund, E.A. | | Deposit date: | 2017-03-24 | | Release date: | 2017-08-09 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.153 Å) | | Cite: | Tethering not required: the glucocorticoid receptor binds directly to activator protein-1 recognition motifs to repress inflammatory genes.
Nucleic Acids Res., 45, 2017
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5NCY
 | | mPI3Kd IN COMPLEX WITH inh1 | | Descriptor: | 1,2-ETHANEDIOL, 4-azanyl-6-[[(1~{S})-1-(3-methyl-5-oxidanylidene-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ... | | Authors: | Petersen, J. | | Deposit date: | 2017-03-06 | | Release date: | 2017-06-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Design and Synthesis of Soluble and Cell-Permeable PI3K delta Inhibitors for Long-Acting Inhaled Administration.
J. Med. Chem., 60, 2017
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7NXD
 | | Cryo-EM structure of human integrin alpha5beta1 in the half-bent conformation | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Schumacher, S, Dedden, D, Vazquez Nunez, R, Matoba, K, Takagi, J, Biertumpfel, C, Mizuno, N. | | Deposit date: | 2021-03-18 | | Release date: | 2021-08-25 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (4.6 Å) | | Cite: | Structural insights into integrin alpha 5 beta 1 opening by fibronectin ligand.
Sci Adv, 7, 2021
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6UIL
 | | Crystal Structure of Danio rerio Histone Deacetylase 10 in Complex with 7-[(3-aminopropyl)amino]-1,1,1-trifluoroheptan-2-one | | Descriptor: | 7-[(3-aminopropyl)amino]-1,1,1-trifluoroheptane-2,2-diol, PHOSPHATE ION, POTASSIUM ION, ... | | Authors: | Herbst-Gervasoni, C.J, Christianson, D.W. | | Deposit date: | 2019-10-01 | | Release date: | 2019-12-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Binding ofN8-Acetylspermidine Analogues to Histone Deacetylase 10 Reveals Molecular Strategies for Blocking Polyamine Deacetylation.
Biochemistry, 58, 2019
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5A5A
 | | The structure of GH101 E796Q mutant from Streptococcus pneumoniae TIGR4 in complex with PNP-T-antigen | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CITRIC ACID, ... | | Authors: | Gregg, K.J, Suits, M.D.L, Deng, L, Vocadlo, D.J, Boraston, A.B. | | Deposit date: | 2015-06-16 | | Release date: | 2015-09-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural Analysis of a Family 101 Glycoside Hydrolase in Complex with Carbohydrates Reveals Insights Into its Mechanism.
J.Biol.Chem., 290, 2015
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1LAE
 | | Solution Structure of the DNA 13-mer Hairpin CGCGGTXTCCGCG (X=PdG) Containing the 1,N2-propanodeoxyguanosine Adduct at the Seventh Position | | Descriptor: | 5'-D(*CP*GP*CP*GP*GP*TP*(P)P*TP*CP*CP*GP*CP*G)-3' | | Authors: | Weisenseel, J.P, Reddy, G.R, Marnett, L.J, Stone, M.P. | | Deposit date: | 2002-03-28 | | Release date: | 2002-04-17 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Structure of the 1,N(2)-propanodeoxyguanosine adduct in a three-base DNA hairpin loop derived from a palindrome in the Salmonella typhimurium hisD3052 gene.
Chem.Res.Toxicol., 15, 2002
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5EHP
 | | Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP836 | | Descriptor: | 5-[2,3-bis(chloranyl)phenyl]-2-[(3~{R},5~{S})-3,5-dimethylpiperazin-1-yl]pyrimidin-4-amine, PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Stams, T, Fodor, M. | | Deposit date: | 2015-10-28 | | Release date: | 2016-07-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Allosteric Inhibition of SHP2: Identification of a Potent, Selective, and Orally Efficacious Phosphatase Inhibitor.
J.Med.Chem., 59, 2016
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4ZT3
 | | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor N-(3,5-dichlorobenzyl)-N'-(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine (Chem 1614) | | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, METHIONINE, ... | | Authors: | Koh, C.-Y, Hol, W.G.J. | | Deposit date: | 2015-05-14 | | Release date: | 2016-05-04 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | 5-Fluoroimidazo[4,5-b]pyridine Is a Privileged Fragment That Conveys Bioavailability to Potent Trypanosomal Methionyl-tRNA Synthetase Inhibitors.
Acs Infect Dis., 2, 2016
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