2Q28
 
 | | Crystal structure of oxalyl-coA decarboxylase from Escherichia coli in complex with adenosine-5`-diphosphate | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Werther, T, Zimmer, A, Wille, G, Hubner, G, Weiss, M.S, Konig, S. | | Deposit date: | 2007-05-26 | | Release date: | 2008-06-03 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | New insights into structure-function relationships of oxalyl CoA decarboxylase from Escherichia coli.
Febs J., 277, 2010
|
|
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
|
|
8A2D
 | | EGFR kinase domain (L858R/V948R) in complex with 2-[4-(difluoromethyl)-6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-7-methyl-indazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-thiazol-2-yl-acetamide | | Descriptor: | (2R)-2-[4-[bis(fluoranyl)methyl]-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methyl-indazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)ethanamide, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Kuglstatter, A, Ehler, A. | | Deposit date: | 2022-06-03 | | Release date: | 2022-10-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | Discovery of Novel Allosteric EGFR L858R Inhibitors for the Treatment of Non-Small-Cell Lung Cancer as a Single Agent or in Combination with Osimertinib.
J.Med.Chem., 65, 2022
|
|
7E6A
 | | Crystal structure of cysteine desulfurase SufS C361A from Bacillus subtilis | | Descriptor: | 1,2-ETHANEDIOL, Cysteine desulfurase SufS, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Nakamura, R, Takahashi, Y, Fujishiro, T. | | Deposit date: | 2021-02-22 | | Release date: | 2022-03-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Cycloserine enantiomers inhibit PLP-dependent cysteine desulfurase SufS via distinct mechanisms.
Febs J., 289, 2022
|
|
5SHV
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH n1c(F)cccc1N2CCC(=O)CC2, micromolar IC50=117.769376 | | Descriptor: | 1-(6-fluoropyridin-2-yl)piperidin-4-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Brunner, M, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
|
|
7B7H
 | | The glucuronoyl esterase OtCE15A R268A variant from Opitutus terrae in complex with, and covalently linked to, D-glucuronate | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, GLYCINE, ... | | Authors: | Mazurkewich, S, Larsbrink, J, Lo Leggio, L. | | Deposit date: | 2020-12-10 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Mechanism and biomass association of glucuronoyl esterase: an alpha / beta hydrolase with potential in biomass conversion.
Nat Commun, 13, 2022
|
|
7B8A
 | | Notum-Fragment 110 | | Descriptor: | 1,2-ETHANEDIOL, 1-cyclohexyl-3-(2-pyridin-4-ylethyl)urea, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhao, Y, Jonees, E.Y. | | Deposit date: | 2020-12-12 | | Release date: | 2022-01-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Notum Fragment Screen
To Be Published
|
|
7B50
 | | Notum complex with ARUK3003778 | | Descriptor: | 3-(3,4-dichlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-one, DIMETHYL SULFOXIDE, Palmitoleoyl-protein carboxylesterase NOTUM, ... | | Authors: | Jones, E.Y, Fish, P. | | Deposit date: | 2020-12-03 | | Release date: | 2022-01-12 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Virtual Screening Directly Identifies New Fragment-Sized Inhibitors of Carboxylesterase Notum with Nanomolar Activity.
J.Med.Chem., 65, 2022
|
|
7RFK
 | | CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor Sinefungin | | Descriptor: | 1,2-ETHANEDIOL, DNA Strand 1, DNA Strand 2, ... | | Authors: | Horton, J.R, Cheng, X, Zhou, J. | | Deposit date: | 2021-07-14 | | Release date: | 2021-09-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Repurposing epigenetic inhibitors to target the Clostridioides difficile- specific DNA adenine methyltransferase and sporulation regulator CamA.
Epigenetics, 17, 2022
|
|
7E6B
 | | Crystal structure of PMP-bound form of cysteine desulfurase SufS C361A from Bacillus subtilis | | Descriptor: | 1,2-ETHANEDIOL, 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, Cysteine desulfurase SufS, ... | | Authors: | Nakamura, R, Takahashi, Y, Fujishiro, T. | | Deposit date: | 2021-02-22 | | Release date: | 2022-03-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Cycloserine enantiomers inhibit PLP-dependent cysteine desulfurase SufS via distinct mechanisms.
Febs J., 289, 2022
|
|
7UJJ
 | | Stx2a and DARPin complex | | Descriptor: | 1,2-ETHANEDIOL, 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE, DARPin, ... | | Authors: | Jiang, M, Zhang, J. | | Deposit date: | 2022-03-30 | | Release date: | 2023-04-12 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (6.5 Å) | | Cite: | A Multi-Specific DARPin Potently Neutralizes Shiga Toxin 2 via Simultaneous Modulation of Both Toxin Subunits.
Bioengineering (Basel), 9, 2022
|
|
7EBA
 | | Co-crystal of kurarinone with sEH | | Descriptor: | (2S)-2-[2,4-bis(oxidanyl)phenyl]-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-yl-hex-4-enyl]-7-oxidanyl-2,3-dihydrochromen-4-one, Bifunctional epoxide hydrolase 2 | | Authors: | Sun, C.P, Ma, X.C. | | Deposit date: | 2021-03-09 | | Release date: | 2022-03-09 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Kurarinone alleviated Parkinson's disease via stabilization of epoxyeicosatrienoic acids in animal model.
Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
7B85
 | | Crystal Structure of EGFR-WT in Complex with TAK-788 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2020-12-12 | | Release date: | 2022-02-23 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors.
J.Med.Chem., 65, 2022
|
|
7RFN
 | | CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor SGC8158 | | Descriptor: | 1,2-ETHANEDIOL, 5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}butyl)-5'-thioadenosine, DNA Strand 1, ... | | Authors: | Horton, J.R, Cheng, X, Zhou, J. | | Deposit date: | 2021-07-14 | | Release date: | 2021-09-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Repurposing epigenetic inhibitors to target the Clostridioides difficile- specific DNA adenine methyltransferase and sporulation regulator CamA.
Epigenetics, 17, 2022
|
|
9BV6
 | | Crystal structure of human CYP3A4 in complex with SJ000388260 | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, 5-(4-methoxyphenyl)-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1H-1,2,3-triazole, Cytochrome P450 3A4, ... | | Authors: | Jingheng, W, Nithianantham, S, Miller, D.J, Chen, T. | | Deposit date: | 2024-05-20 | | Release date: | 2025-04-16 | | Last modified: | 2025-04-23 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Decoding the selective chemical modulation of CYP3A4.
Nat Commun, 16, 2025
|
|
6HSO
 | | Crystal structure of the ternary complex of GephE-ADP-Glycine receptor derived peptide | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,1'-benzene-1,4-diylbis(1H-pyrrole-2,5-dione), ACETATE ION, ... | | Authors: | Kasaragod, V.B, Schindelin, H. | | Deposit date: | 2018-10-01 | | Release date: | 2019-01-16 | | Last modified: | 2025-10-01 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Elucidating the Molecular Basis for Inhibitory Neurotransmission Regulation by Artemisinins.
Neuron, 101, 2019
|
|
7B8W
 | | Structure of LIMK1 Kinase domain with allosteric inhibitor TH-470 | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-methylpropanoylamino)-~{N}-[2-[(phenylmethyl)-[4-(phenylsulfamoyl)phenyl]carbonyl-amino]ethyl]-1,3-thiazole-5-carboxamide, LIM domain kinase 1 | | Authors: | Lee, H, Yosaatmadja, Y, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Elkins, J.M. | | Deposit date: | 2020-12-13 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure of LIMK1 Kinase domain with allosteric inhibitor TH-470
To Be Published
|
|
3ARN
 | | Human dUTPase in complex with novel uracil derivative | | Descriptor: | Deoxyuridine 5'-triphosphate nucleotidohydrolase, MAGNESIUM ION, N-{5-[(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methoxy]-2-methylpentan-2-yl}benzenesulfonamide | | Authors: | Chong, K.T, Miyahara, S, Miyakoshi, H, Fukuoka, M. | | Deposit date: | 2010-12-03 | | Release date: | 2010-12-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of a novel class of potent human deoxyuridine triphosphatase inhibitors remarkably enhancing the antitumor activity of thymidylate synthase inhibitors
J.Med.Chem., 55, 2012
|
|
7ZU8
 | | Crystal Structure of the zymogen form of the glutamic-class prolyl-endopeptidase neprosin at 2.05 A resolution in presence of the crystallophore Lu-Xo4. | | Descriptor: | 12-oxidanyl-9,11$l^{3}-dioxa-1$l^{4},19$l^{4},22,27$l^{4},28$l^{4}-pentaza-10$l^{6}-lutetaoctacyclo[17.5.2.1^{3,7}.1^{10,13}.0^{1,10}.0^{10,19}.0^{10,28}.0^{17,27}]octacosa-3,5,7(28),11,13,15,17(27)-heptaen-8-one, 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)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Del Amo-Maestro, L, Eckhard, U, Rodriguez-Banqueri, A, Mendes, S.R, Guevara, T, Gomis-Ruth, F.X. | | Deposit date: | 2022-05-11 | | Release date: | 2022-08-10 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Molecular and in vivo studies of a glutamate-class prolyl-endopeptidase for coeliac disease therapy.
Nat Commun, 13, 2022
|
|
6PV5
 | | Structure of CpGH84B | | Descriptor: | 1,2-ETHANEDIOL, Putative O-GlcNAcase nagJ | | Authors: | Pluvinage, B, Boraston, A.B. | | Deposit date: | 2019-07-19 | | Release date: | 2019-09-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Structural and functional analysis of four family 84 glycoside hydrolases from the opportunistic pathogen Clostridium perfringens.
Glycobiology, 30, 2019
|
|
8VGV
 | | DH270.6 Fab bound to the HIV-1 CH848 DE3 SOSIP | | Descriptor: | CH848 DE3 SOSIP gp120, CH848 DE3 SOSIP gp41, DH270.6 Antibody Fab Heavy Chain, ... | | Authors: | Henderson, R, Acharya, P. | | Deposit date: | 2023-12-29 | | Release date: | 2024-10-02 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Engineering immunogens that select for specific mutations in HIV broadly neutralizing antibodies.
Nat Commun, 15, 2024
|
|
9FYF
 | | Crystal structure of human Casein Kinase II subunit alpha (CK2a1) in complex with TR06772818 | | Descriptor: | Casein kinase II subunit alpha, SULFATE ION, ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-4-fluoranyl-2-[(3~{S})-3-(methylamino)piperidin-1-yl]phenyl]propanamide | | Authors: | Kraemer, A, Ong, H.W, Yang, X, Brown, J.W, Chang, E, Willson, T, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-07-03 | | Release date: | 2024-09-11 | | Last modified: | 2025-09-24 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Strategic Fluorination to Achieve a Potent, Selective, Metabolically Stable, and Orally Bioavailable Inhibitor of CSNK2.
Molecules, 29, 2024
|
|
6PWI
 | | Structure of CpGH84D | | Descriptor: | 1,2-ETHANEDIOL, Putative hyaluronoglucosaminidase | | Authors: | Pluvinage, B, Boraston, A.B. | | Deposit date: | 2019-07-23 | | Release date: | 2019-09-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structural and functional analysis of four family 84 glycoside hydrolases from the opportunistic pathogen Clostridium perfringens.
Glycobiology, 30, 2019
|
|
6A7T
 | |
9BQX
 | |
