9RQA
 
 | | Fragment screening of FosAKP, cryo structure in complex with fragment F2X-entry F09 | | Descriptor: | 1,2-ETHANEDIOL, 4-pyridin-2-ylphenol, DIMETHYL SULFOXIDE, ... | | Authors: | Guenther, S, Galchenkova, M, Fischer, P, Reinke, P.Y.A, Falke, S, Thekku Veedu, S, Rodrigues, A.C, Senst, J, Meents, A. | | Deposit date: | 2025-06-25 | | Release date: | 2025-10-15 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Room temperature X-ray fragment screening with serial crystallography
To Be Published
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5YL8
 | | The crystal structure of inactive dimeric peptidyl-tRNA hydrolase from Acinetobacter baumannii at 1.79 A resolution | | Descriptor: | Peptidyl-tRNA hydrolase, SODIUM ION | | Authors: | Bairagya, H.R, Sharma, P, Iqbal, N, Singh, P.K, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2017-10-17 | | Release date: | 2017-11-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | The crystal structure of inactive dimeric peptidyl-tRNA hydrolase from Acinetobacter baumannii at 1.79 A resolution
To Be Published
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9RQH
 | | Fragment screening of FosAKP, cryo structure in complex with fragment F2X-entry H12 | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, FosA family fosfomycin resistance glutathione transferase, ... | | Authors: | Guenther, S, Galchenkova, M, Fischer, P, Reinke, P.Y.A, Falke, S, Thekku Veedu, S, Rodrigues, A.C, Senst, J, Meents, A. | | Deposit date: | 2025-06-25 | | Release date: | 2025-10-15 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Room temperature X-ray fragment screening with serial crystallography
To Be Published
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7AGP
 | | Structure of the AcylTransferase domain of Mycocerosic Acid Synthase from Mycobacterium tuberculosis | | Descriptor: | 1,2-ETHANEDIOL, Mycocerosic acid synthase | | Authors: | Brison, Y, Nahoum, V, Mourey, L, Maveyraud, L. | | Deposit date: | 2020-09-23 | | Release date: | 2020-12-09 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Molecular Basis for Extender Unit Specificity of Mycobacterial Polyketide Synthases.
Acs Chem.Biol., 15, 2020
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8VDN
 | | DNA Ligase 1 with nick dG:C | | Descriptor: | ADENOSINE MONOPHOSPHATE, DNA ligase 1, Downstream Oligo, ... | | Authors: | KanalElamparithi, B, Gulkis, M, Caglayan, M. | | Deposit date: | 2023-12-16 | | Release date: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Structures of LIG1 provide a mechanistic basis for understanding a lack of sugar discrimination against a ribonucleotide at the 3'-end of nick DNA.
J.Biol.Chem., 300, 2024
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7SEK
 | | Solution structure of the zinc finger domain of murine MetAP1, complexed with ZNG N-terminal peptide | | Descriptor: | COBW domain-containing protein 1,Methionine aminopeptidase 1 fusion, ZINC ION | | Authors: | Edmonds, K.A, Jordan, M.R, Thalluri, K, Wu, H, Di Marchi, R, Giedroc, D.P. | | Deposit date: | 2021-09-30 | | Release date: | 2022-06-01 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Zn-regulated GTPase metalloprotein activator 1 modulates vertebrate zinc homeostasis.
Cell, 185, 2022
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5YJF
 | | Co-crystal structure of Human Nicotinamide N-methyltransferase (NNMT) with small molecule analog of Nicotinamide | | Descriptor: | 6-methoxy-1-methyl-2H-pyridine-3-carboxamide, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Swaminathan, S, Birudukota, S, Thakur, M.K, Parveen, R, Kandan, S, Hallur, M.S, Rajagopal, S, Ruf, S, Dhakshinamoorthy, S, Kannt, A, Gosu, R. | | Deposit date: | 2017-10-10 | | Release date: | 2018-03-21 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | A small molecule inhibitor of Nicotinamide N-methyltransferase for the treatment of metabolic disorders.
Sci Rep, 8, 2018
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5YN4
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7SRV
 | | Metal dependent activation of Plasmodium falciparum M17 aminopeptidase (inactive form), spacegroup P22121 | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CALCIUM ION, ... | | Authors: | Webb, C.T, McGowan, S. | | Deposit date: | 2021-11-08 | | Release date: | 2022-06-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | A metal ion-dependent conformational switch modulates activity of the Plasmodium M17 aminopeptidase.
J.Biol.Chem., 298, 2022
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8XVJ
 | | Cryo-EM structure of ETAR bound with Macitentan | | Descriptor: | Endoglucanase H,Endothelin-1 receptor,Soluble cytochrome b562, Macitentan, anti-BRIL Fab Heavy chain, ... | | Authors: | Hou, J.Y, Liu, S.H, Wu, L.J, Liu, Z.J, Hua, T. | | Deposit date: | 2024-01-15 | | Release date: | 2024-08-28 | | Last modified: | 2025-07-23 | | Method: | ELECTRON MICROSCOPY (3.26 Å) | | Cite: | Structural basis of antagonist selectivity in endothelin receptors.
Cell Discov, 10, 2024
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8XVK
 | | Cryo-EM structure of ETAR bound with Ambrisentan | | Descriptor: | Ambrisentan, Endoglucanase H,Endothelin-1 receptor,Soluble cytochrome b562, anti-BRIL Fab Heavy chain, ... | | Authors: | Hou, J.Y, Liu, S.H, Wu, L.J, Liu, Z.J, Hua, T. | | Deposit date: | 2024-01-15 | | Release date: | 2024-08-28 | | Last modified: | 2025-07-23 | | Method: | ELECTRON MICROSCOPY (3.21 Å) | | Cite: | Structural basis of antagonist selectivity in endothelin receptors.
Cell Discov, 10, 2024
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8XVL
 | | Cryo-EM structure of ETAR bound with Zibotentan | | Descriptor: | Endoglucanase H,Endothelin-1 receptor,Soluble cytochrome b562, Zibotentan, anti-BRIL Fab Heavy chain, ... | | Authors: | Hou, J.Y, Liu, S.H, Wu, L.J, Liu, Z.J, Hua, T. | | Deposit date: | 2024-01-15 | | Release date: | 2024-08-28 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (3.22 Å) | | Cite: | Structural basis of antagonist selectivity in endothelin receptors.
Cell Discov, 10, 2024
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7A22
 | | Crystal structure of human protein kinase CK2alpha' (CSNK2A2 gene product) in complex with the ATP-competitive inhibitor 5,6,7-tribromo-1H-triazolo[4,5-b]pyridine | | Descriptor: | 1,2-ETHANEDIOL, 5,6,7-tris(bromanyl)-1~{H}-[1,2,3]triazolo[4,5-b]pyridine, Casein kinase II subunit alpha' | | Authors: | Niefind, K, Lindenblatt, D, Toelzer, C, Bretner, M, Chojnacki, K, Wielechowska, M, Winska, P. | | Deposit date: | 2020-08-15 | | Release date: | 2020-12-09 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.01 Å) | | Cite: | Synthesis, biological properties and structural study of new halogenated azolo[4,5-b]pyridines as inhibitors of CK2 kinase.
Bioorg.Chem., 106, 2021
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8Q6G
 | | HUMAN PI4KIIIB IN COMPLEX WITH COVALENTLY BOUND INHIBITOR (COMPOUND 8) | | Descriptor: | 1,2-ETHANEDIOL, 3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine, MAGNESIUM ION, ... | | Authors: | Somers, D.O. | | Deposit date: | 2023-08-11 | | Release date: | 2023-12-13 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.541 Å) | | Cite: | Covalent targeting of non-cysteine residues in PI4KIII beta.
Rsc Chem Biol, 4, 2023
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8Q6H
 | | HUMAN PI4KIIIB IN COMPLEX WITH COVALENTLY BOUND INHIBITOR (COMPOUND 11) | | Descriptor: | 1,2-ETHANEDIOL, 3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine, MAGNESIUM ION, ... | | Authors: | Somers, D.O. | | Deposit date: | 2023-08-11 | | Release date: | 2023-12-13 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Covalent targeting of non-cysteine residues in PI4KIII beta.
Rsc Chem Biol, 4, 2023
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5OKP
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7SGJ
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7SNJ
 | | Structure of Bacple_01701, a 6-O-galactose porphyran sulfatase | | Descriptor: | 1,2-ETHANEDIOL, 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, Arylsulfatase, ... | | Authors: | Ulaganathan, T, Cygler, M. | | Deposit date: | 2021-10-28 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | The porphyran degradation system of the human gut microbiota is complete, phylogenetically diverse and geographically structured across Asian populations
Biorxiv, 2023
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1A4G
 | | INFLUENZA VIRUS B/BEIJING/1/87 NEURAMINIDASE COMPLEXED WITH ZANAMIVIR | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, NEURAMINIDASE, ... | | Authors: | Cleasby, A, Singh, O, Skarzynski, T, Wonacott, A.J. | | Deposit date: | 1998-01-29 | | Release date: | 1999-03-02 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Dihydropyrancarboxamides related to zanamivir: a new series of inhibitors of influenza virus sialidases. 2. Crystallographic and molecular modeling study of complexes of 4-amino-4H-pyran-6-carboxamides and sialidase from influenza virus types A and B.
J.Med.Chem., 41, 1998
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5Z7A
 | | Crystal structure of NDP52 SKICH region | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Calcium-binding and coiled-coil domain-containing protein 2, GLYCEROL, ... | | Authors: | Pan, L.F, Fu, T, Liu, J.P, Xie, X.Q. | | Deposit date: | 2018-01-27 | | Release date: | 2019-01-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Mechanistic insights into the interactions of NAP1 with the SKICH domains of NDP52 and TAX1BP1
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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8AYJ
 | | Crystal structure of D-amino acid aminotransferase from Aminobacterium colombiens complexed with 3-aminooxypropionic acid | | Descriptor: | 1,2-ETHANEDIOL, 3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]oxypropanoic acid, Aminotransferase class IV, ... | | Authors: | Matyuta, I.O, Boyko, K.M, Nikolaeva, A.Y, Shilova, S.A, Rakitina, T.V, Popov, V.O, Bezsudnova, E.Y. | | Deposit date: | 2022-09-02 | | Release date: | 2022-11-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | In search for structural targets for engineering d-amino acid transaminase: modulation of pH optimum and substrate specificity.
Biochem.J., 480, 2023
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7YT0
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6GHT
 | | HtxB D206A protein variant from Pseudomonas stutzeri in complex with hypophosphite to 1.12 A resolution | | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, FORMIC ACID, ... | | Authors: | Bisson, C, Robertson, A.J, Hitchcock, A, Adams, N.B. | | Deposit date: | 2018-05-09 | | Release date: | 2019-05-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Phosphite binding by the HtxB periplasmic binding protein depends on the protonation state of the ligand.
Sci Rep, 9, 2019
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8PTC
 | | COMPLEX CRYSTAL STRUCTURE OF MUTANT HUMAN MONOGLYCERIDE LIPASE WITH COMPOUND 5d | | Descriptor: | 1,2-ETHANEDIOL, 4-[(3~{R},4~{S})-2-oxidanylidene-3,4-diphenyl-azetidin-1-yl]piperidine-1-carbaldehyde, Monoglyceride lipase | | Authors: | Butini, S, Benz, J, Grether, U, Leibrock, L, Papa, A, Maramai, S, Carullo, G, Federico, S, Grillo, A, Di Guglielmo, B, Lamponi, S, Gemma, S, Campiani, G. | | Deposit date: | 2023-07-14 | | Release date: | 2024-01-31 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Development of Potent and Selective Monoacylglycerol Lipase Inhibitors. SARs, Structural Analysis, and Biological Characterization.
J.Med.Chem., 67, 2024
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8J2M
 | | The truncated rice Na+/H+ antiporter SOS1 (1-976) in a constitutively active state | | Descriptor: | (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl tetradecanoate, Na+/H+ antiporter | | Authors: | Zhang, X.Y, Tang, L.H, Zhang, C.R, Nie, J.W, Chen, Y.H. | | Deposit date: | 2023-04-14 | | Release date: | 2023-11-22 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structure and activation mechanism of the rice Salt Overly Sensitive 1 (SOS1) Na + /H + antiporter.
Nat.Plants, 9, 2023
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