8HS4
 
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8RVF
 | | CRYSTAL STRUCTURE OF HUMAN MONOGLYCERIDE LIPASE IN COMPLEX WITH COMPOUND 5 | | Descriptor: | 1,2-ETHANEDIOL, Monoglyceride lipase, [6-[[2,2-bis(fluoranyl)-1$l^{4},3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-8-yl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone | | Authors: | Leibrock, L, Hentsch, A, Nazare, M, Grether, U, Kuhn, B, Blaising, J, Benz, J. | | Deposit date: | 2024-02-01 | | Release date: | 2025-02-12 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Highly Specific Miniaturized Fluorescent Monoacylglycerol Lipase Probes Enable Translational Research.
J.Am.Chem.Soc., 147, 2025
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7P61
 | | Complex I from E. coli, DDM-purified, with NADH, Resting state | | Descriptor: | 1,2-Distearoyl-sn-glycerophosphoethanolamine, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, CALCIUM ION, ... | | Authors: | Kravchuk, V, Kampjut, D, Sazanov, L. | | Deposit date: | 2021-07-15 | | Release date: | 2022-09-21 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | A universal coupling mechanism of respiratory complex I.
Nature, 609, 2022
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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: | 2024-11-06 | | 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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8APV
 | | Crystal Structure of H. influenzae TrmD in complex with Compound 27 | | Descriptor: | 1-[[4-(aminomethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide, CITRIC ACID, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Hall, G, Cowan, R, Carr, M.D. | | Deposit date: | 2022-08-10 | | Release date: | 2023-06-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Evaluating the druggability of TrmD, a potential antibacterial target, through design and microbiological profiling of a series of potent TrmD inhibitors.
Bioorg.Med.Chem.Lett., 90, 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: | 2024-11-06 | | 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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8ZPA
 | | Crystal structure of a HSA/probe complex | | Descriptor: | 1,2-ETHANEDIOL, 7-$l^{3}-oxidanyl-12~{H}-[2,1]benzazaborolo[2,1-a][1,3,2]benzodiazaborinine, Albumin, ... | | Authors: | Youn, S.Y, Cha, S.S. | | Deposit date: | 2024-05-29 | | Release date: | 2025-03-05 | | Last modified: | 2025-03-12 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Conversion of albumin into a BODIPY-like photosensitizer by a flick reaction, tumor accumulation and photodynamic therapy.
Biomaterials, 313, 2025
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8APW
 | | Crystal Structure of H. influenzae TrmD in complex with Compound 30 | | Descriptor: | 1-[2-oxidanylidene-2-(piperidin-4-ylamino)ethyl]pyrrolo[2,3-b]pyridine-5-carboxamide, CITRIC ACID, tRNA (guanine-N(1)-)-methyltransferase | | Authors: | Hall, G, Cowan, R, Carr, M.D. | | Deposit date: | 2022-08-10 | | Release date: | 2023-06-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Evaluating the druggability of TrmD, a potential antibacterial target, through design and microbiological profiling of a series of potent TrmD inhibitors.
Bioorg.Med.Chem.Lett., 90, 2023
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6YDJ
 | | P146A variant of beta-phosphoglucomutase from Lactococcus lactis in complex with glucose 6-phosphate and trifluoromagnesate | | Descriptor: | 1,2-ETHANEDIOL, 1,3-PROPANDIOL, 6-O-phosphono-beta-D-glucopyranose, ... | | Authors: | Wood, H.P, Cruz-Navarrete, F.A, Baxter, N.J, Trevitt, C.R, Robertson, A.J, Dix, S.R, Hounslow, A.M, Cliff, M.J, Waltho, J.P. | | Deposit date: | 2020-03-20 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Allomorphy as a mechanism of post-translational control of enzyme activity.
Nat Commun, 11, 2020
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8HS5
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9FWN
 | | Crystal Structure of SARS-CoV-2 NSP10-NSP14 (ExoN) in complex with VT00219 | | Descriptor: | 1-methyl-1-(phenylmethyl)urea, DIMETHYL SULFOXIDE, Guanine-N7 methyltransferase nsp14, ... | | Authors: | Krojer, T, Kozielski, F, Sele, C, Nyblom, M, Fisher, S.Z, Knecht, W. | | Deposit date: | 2024-06-30 | | Release date: | 2025-07-09 | | Method: | X-RAY DIFFRACTION (1.866 Å) | | Cite: | Crystal Structure of SARS-CoV-2 NSP10-NSP14 (ExoN) in complex with VT00219
To Be Published
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4XHD
 | | STRUCTURE OF HUMAN PREGNANE X RECEPTOR LIGAND BINDING DOMAIN WITH COMPOUND-1 | | Descriptor: | GLYCEROL, N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-2-cyclopropylacetamide, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Khan, J.A, Camac, D.M. | | Deposit date: | 2015-01-05 | | Release date: | 2015-01-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Developing Adnectins That Target SRC Co-Activator Binding to PXR: A Structural Approach toward Understanding Promiscuity of PXR.
J.Mol.Biol., 427, 2015
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5NQZ
 | | Structure of a fHbp(V1.1):PorA(P1.16) chimera. Fusion at fHbp position 309. | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Factor H binding protein,Major outer membrane protein P.IA,Factor H binding protein, ... | | Authors: | Johnson, S, Hollingshead, S, Lea, S.M, Tang, C.M. | | Deposit date: | 2017-04-21 | | Release date: | 2018-02-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Structure-based design of chimeric antigens for multivalent protein vaccines.
Nat Commun, 9, 2018
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8AVR
 | | Racemic protein crystal structure of aureocin A53 from Staphylococcus aureus in the presence of sulfate | | Descriptor: | 1,2-ETHANEDIOL, Bacteriocin aureocin A53, D-Aureocin A53, ... | | Authors: | Lander, A.J, Baumann, P, Rizkallah, P, Jin, Y, Luk, L.Y.P. | | Deposit date: | 2022-08-26 | | Release date: | 2023-07-26 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Roles of inter- and intramolecular tryptophan interactions in membrane-active proteins revealed by racemic protein crystallography.
Commun Chem, 6, 2023
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7P0K
 | | Crystal structure of Autotaxin (ENPP2) with 18F-labeled positron emission tomography ligand | | Descriptor: | 2-[[2-ethyl-6-[4-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-2,3-dihydro-1,3-thiazole-5-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Salgado-Polo, F, Shao, T, Xiao, Z, Van, R, Chen, J, Rong, J, Haider, A, Shao, Y, Josephson, L, Perrakis, A, Liang, S.H. | | Deposit date: | 2021-06-29 | | Release date: | 2022-07-13 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Imaging Autotaxin In Vivo with 18 F-Labeled Positron Emission Tomography Ligands
J Med Chem, 64, 2021
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9FOE
 | | Crystal structure of the PWWP1 domain of NSD2 bound by compound 7. | | Descriptor: | 1-[[(2~{S})-1-[4-[ethyl(pyridin-4-ylmethyl)amino]-6-methyl-pyrimidin-2-yl]pyrrolidin-2-yl]methyl]urea, Histone-lysine N-methyltransferase NSD2 | | Authors: | Collie, G.W. | | Deposit date: | 2024-06-11 | | Release date: | 2025-09-03 | | Last modified: | 2025-10-01 | | Method: | X-RAY DIFFRACTION (1.963 Å) | | Cite: | Structural and Molecular Insight into the PWWP1 Domain of NSD2 from the Discovery of Novel Binders Via DNA-Encoded Library Screening.
Acs Med.Chem.Lett., 16, 2025
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8AVS
 | | Racemic protein crystal structure of aureocin A53 from Staphylococcus aureus in the presence of citrate and acetate | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Bacteriocin aureocin A53, ... | | Authors: | Lander, A.J, Baumann, P, Rizkallah, P, Jin, Y, Luk, L.Y.P. | | Deposit date: | 2022-08-26 | | Release date: | 2023-07-26 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Roles of inter- and intramolecular tryptophan interactions in membrane-active proteins revealed by racemic protein crystallography.
Commun Chem, 6, 2023
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7MST
 | | Phosphorylated human E105Qa GTP-specific succinyl-CoA synthetase complexed with coenzyme A | | Descriptor: | 1,2-ETHANEDIOL, COENZYME A, GLYCEROL, ... | | Authors: | Huang, J, Fraser, M.E. | | Deposit date: | 2021-05-12 | | Release date: | 2022-10-12 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | The structure of succinyl-CoA synthetase bound to the succinyl-phosphate intermediate clarifies the catalytic mechanism of ATP-citrate lyase
Acta Crystallogr.,Sect.F, 78, 2022
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5NIR
 | | Crystal structure of collagen 2A vWC domain | | Descriptor: | 1,2-ETHANEDIOL, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, Collagen alpha-1(II) chain, ... | | Authors: | Fischer, G, Blythe, E, Hyvonen, M. | | Deposit date: | 2017-03-27 | | Release date: | 2017-06-14 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Structural analyses of von Willebrand factor C domains of collagen 2A and CCN3 reveal an alternative mode of binding to bone morphogenetic protein-2.
J. Biol. Chem., 292, 2017
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7MSR
 | | Human E105Qa GTP-specific succinyl-CoA synthetase complexed with succinyl-phosphate, magnesium ion and desulfo-coenzyme A | | Descriptor: | 1,2-ETHANEDIOL, 4-oxo-4-(phosphonooxy)butanoic acid, DESULFO-COENZYME A, ... | | Authors: | Huang, J, Fraser, M.E. | | Deposit date: | 2021-05-12 | | Release date: | 2022-10-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | The structure of succinyl-CoA synthetase bound to the succinyl-phosphate intermediate clarifies the catalytic mechanism of ATP-citrate lyase
Acta Crystallogr.,Sect.F, 78, 2022
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7BF4
 | | Crystal structure of SARS-CoV-2 macrodomain in complex with GMP | | Descriptor: | 1,2-ETHANEDIOL, GUANOSINE-5'-MONOPHOSPHATE, NSP3 macrodomain | | Authors: | Ni, X, Knapp, S, Chaikuad, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-31 | | Release date: | 2021-01-13 | | Last modified: | 2025-10-15 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
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9LGE
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5FUL
 | | Crystal Structure of Mus musculus Protein Arginine Methyltransferase 2 with SAH | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Cura, V, Troffer-Charlier, N, Marechal, N, Bonnefond, L, Cavarelli, J. | | Deposit date: | 2016-01-27 | | Release date: | 2016-11-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Structural studies of protein arginine methyltransferase 2 reveal its interactions with potential substrates and inhibitors.
FEBS J., 284, 2017
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8P1V
 | | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric compound 2 | | Descriptor: | 1,2-ETHANEDIOL, 6-cyclopropyl-~{N}-(2-methylindazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide, CHLORIDE ION, ... | | Authors: | Thomsen, M, Thieulin-Pardo, G, Neumann, L. | | Deposit date: | 2023-05-12 | | Release date: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Discovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening.
Bioorg.Med.Chem.Lett., 94, 2023
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8P1W
 | | Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with allosteric compound STL232591 | | Descriptor: | 1,2-ETHANEDIOL, 5'-DEOXY-5'-METHYLTHIOADENOSINE, 8-methoxy-1-(4-methoxyphenyl)-3-methyl-2-oxidanyl-[1]benzofuro[3,2-c]pyridine, ... | | Authors: | Thomsen, M, Thieulin-Pardo, G, Neumann, L. | | Deposit date: | 2023-05-12 | | Release date: | 2023-08-30 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Discovery of novel methionine adenosyltransferase 2A (MAT2A) allosteric inhibitors by structure-based virtual screening.
Bioorg.Med.Chem.Lett., 94, 2023
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