7KQ4
 
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7KJZ
 | | crystal structure of PLEKHA7 PH domain biding inositol-tetraphosphate | | Descriptor: | 1,2-ETHANEDIOL, INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE, Pleckstrin homology domain-containing family A member 7 | | Authors: | Marassi, F.M, Aleshin, A.E, Liddington, R.C. | | Deposit date: | 2020-10-26 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Structural basis for the association of PLEKHA7 with membrane-embedded phosphatidylinositol lipids.
Structure, 29, 2021
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1LQY
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5D7C
 | | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1-ethyl-3-[1-(pyridin-2-yl)-6-(pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea, DNA gyrase subunit B, ... | | Authors: | Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C. | | Deposit date: | 2015-08-13 | | Release date: | 2015-11-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of Azaindole Ureas as a Novel Class of Bacterial Gyrase B Inhibitors.
J.Med.Chem., 58, 2015
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7KL5
 | | Structure of Calmodulin Bound to the Cardiac Ryanodine Receptor (RyR2) at Residues: Phe4246 to Val4271 | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Calmodulin-1, ... | | Authors: | Fisher, A.J, Ames, J.B, Yu, Q. | | Deposit date: | 2020-10-29 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | The Crystal Structure of Calmodulin Bound to the Cardiac Ryanodine Receptor (RyR2) at Residues Phe4246-Val4271 Reveals a Fifth Calcium Binding Site.
Biochemistry, 60, 2021
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5DIF
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6SYU
 | | The wild type glucuronoyl esterase OtCE15A from Opitutus terrae in complex with xylobiose | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, TETRAETHYLENE GLYCOL, ... | | Authors: | Mazurkewich, S, Navarro Poulsen, J.C, Larsbrink, J, Lo Leggio, L. | | Deposit date: | 2019-10-01 | | Release date: | 2019-11-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Structural and biochemical studies of the glucuronoyl esteraseOtCE15A illuminate its interaction with lignocellulosic components.
J.Biol.Chem., 294, 2019
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7KK7
 | | crystal structure of ligand-free PLEKHA7 PH domain | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Pleckstrin homology domain-containing family A member 7 | | Authors: | Marassi, F.M, Aleshin, A.E, Liddington, R.C. | | Deposit date: | 2020-10-27 | | Release date: | 2021-04-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural basis for the association of PLEKHA7 with membrane-embedded phosphatidylinositol lipids.
Structure, 29, 2021
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6SZM
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2009 | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl]piperazine, AMMONIUM ION, ... | | Authors: | Adamson, R.J, Williams, E.P, Smil, D, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A.N. | | Deposit date: | 2019-10-02 | | Release date: | 2019-10-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Leveraging an Open Science Drug Discovery Model to Develop CNS-Penetrant ALK2 Inhibitors for the Treatment of Diffuse Intrinsic Pontine Glioma.
J.Med.Chem., 63, 2020
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6HUB
 | | Yeast 20S proteasome with human beta2c (S171G) in complex with 16 | | Descriptor: | (2~{S})-~{N}-[(2~{S},3~{R})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2-[[(2~{R})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2018-10-05 | | Release date: | 2019-01-30 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
J.Med.Chem., 62, 2019
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6HA8
 | | Cryo-EM structure of the ABCF protein VmlR bound to the Bacillus subtilis ribosome | | Descriptor: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | | Authors: | Crowe-McAuliffe, C, Graf, M, Huter, P, Abdelshahid, M, Novacek, J, Wilson, D.N. | | Deposit date: | 2018-08-07 | | Release date: | 2018-08-29 | | Last modified: | 2025-10-01 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structural basis for antibiotic resistance mediated by theBacillus subtilisABCF ATPase VmlR.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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7KIC
 | | PRMT5:MEP50 Complexed with 5,5-Bicyclic Inhibitor Compound 34 | | Descriptor: | (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3aH-cyclopenta[b]furan-3,3a-diol, 1,2-ETHANEDIOL, Methylosome protein 50, ... | | Authors: | Palte, R.L. | | Deposit date: | 2020-10-23 | | Release date: | 2021-04-21 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | The Discovery of Two Novel Classes of 5,5-Bicyclic Nucleoside-Derived PRMT5 Inhibitors for the Treatment of Cancer.
J.Med.Chem., 64, 2021
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5TCJ
 | | Crystal structure of tryptophan synthase from M. tuberculosis - aminoacrylate and BRD4592-bound form | | Descriptor: | (2R,3S,4R)-3-(2'-fluoro[1,1'-biphenyl]-4-yl)-4-(hydroxymethyl)azetidine-2-carbonitrile, 2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]ACRYLIC ACID, CESIUM ION, ... | | Authors: | Michalska, K, Maltseva, N, Jedrzejczak, R, Wellington, S, Nag, P.P, Fisher, S.L, Schreiber, S.L, Hung, D.T, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2016-09-15 | | Release date: | 2017-05-31 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | A small-molecule allosteric inhibitor of Mycobacterium tuberculosis tryptophan synthase.
Nat. Chem. Biol., 13, 2017
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3F8J
 | | Mouse UHRF1 SRA domain bound with hemi-methylated CpG, crystal structure in space group C222(1) | | Descriptor: | 5'-D(*DCP*DCP*DAP*DTP*DGP*(5CM)P*DGP*DCP*DTP*DGP*DAP*DC)-3', 5'-D(*DGP*DTP*DCP*DAP*DGP*DCP*DGP*DCP*DAP*DTP*DGP*DG)-3', E3 ubiquitin-protein ligase UHRF1, ... | | Authors: | Hashimoto, H, Horton, J.R, Zhang, X, Cheng, X. | | Deposit date: | 2008-11-12 | | Release date: | 2009-01-06 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | UHRF1, a modular multi-domain protein, regulates replication-coupled crosstalk between DNA methylation and histone modifications.
Epigenetics, 4, 2009
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4P7C
 | | Crystal structure of putative methyltransferase from Pseudomonas syringae pv. tomato | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, tRNA (mo5U34)-methyltransferase | | Authors: | Chang, C, Mack, J, Clancy, S, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2014-03-26 | | Release date: | 2014-04-09 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structure of putative methyltransferase from Pseudomonas syringae pv. tomato
To Be Published
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4PC4
 | | Bombyx mori lipoprotein 6 | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 30K lipoprotein, ... | | Authors: | Pietrzyk, A.J, Bujacz, A, Jaskolski, M, Bujacz, G. | | Deposit date: | 2014-04-14 | | Release date: | 2015-03-04 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of Bombyx mori lipoprotein 6: comparative structural analysis of the 30-kDa lipoprotein family.
Plos One, 9, 2014
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4HAS
 | | Crystal structure of PX domain of human sorting nexin SNX27 | | Descriptor: | 1,2-ETHANEDIOL, CITRIC ACID, Sorting nexin-27 | | Authors: | Froese, D.S, Krojer, T, Strain-Damerell, C, Allerston, C, Kiyani, W, Burgess-Brown, N, von Delft, F, Arrowsmith, C, Bountra, C, Edwards, A, Yue, W.W, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-09-27 | | Release date: | 2013-04-24 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Crystal structure of PX domain of human sorting nexin SNX27
To be Published
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3F97
 | | Crystal structure of human plasma platelet activating factor acetylhydrolase covalently inhibited by soman | | Descriptor: | (1R)-1,2,2-TRIMETHYLPROPYL (R)-METHYLPHOSPHINATE, ACETATE ION, Platelet-activating factor acetylhydrolase, ... | | Authors: | Samanta, U, Bahnson, B.J. | | Deposit date: | 2008-11-13 | | Release date: | 2009-06-23 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structures of human group-VIIA phospholipase A2 inhibited by organophosphorus nerve agents exhibit non-aged complexes.
Biochem Pharmacol, 78, 2009
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7L9Y
 | | Human PARP14 (ARTD8), catalytic fragment in complex with RBN012042 | | Descriptor: | 1,2-ETHANEDIOL, 7-(cyclopentylamino)-5-fluoro-2-{[(piperidin-4-yl)sulfanyl]methyl}quinazolin-4(3H)-one, CHLORIDE ION, ... | | Authors: | Dorsey, B.W, Swinger, K.K, Schenkel, L.B, Church, W.D, Perl, N.R, Vasbinder, M.M, Wigle, T.J, Kuntz, K.W. | | Deposit date: | 2021-01-05 | | Release date: | 2021-04-21 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Targeted Degradation of PARP14 Using a Heterobifunctional Small Molecule.
Chembiochem, 22, 2021
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5T72
 | | Human carboanhydrase F131C_C206S double mutant in complex with 2 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(HYDROXYMERCURY)BENZOIC ACID, 4-[(E)-(4-aminophenyl)diazenyl]benzenesulfonamide, ... | | Authors: | DuBay, K.H, Iwan, K, Osorio-Planes, L, Geissler, P, Groll, M, Trauner, D, Broichhagen, J. | | Deposit date: | 2016-09-02 | | Release date: | 2017-09-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | A Predictive Approach for the Optical Control of Carbonic Anhydrase II Activity.
ACS Chem. Biol., 13, 2018
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5DCH
 | | Crystal structure of Pseudomonas aeruginosa DsbA E82I in complex with MIPS-0000851 (3-[(2-METHYLBENZYL)SULFANYL]-4H-1,2,4-TRIAZOL-4-AMINE) | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[(2-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine, GLYCEROL, ... | | Authors: | McMahon, R.M, Martin, J.L. | | Deposit date: | 2015-08-24 | | Release date: | 2016-10-05 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.447 Å) | | Cite: | Fragment library screening identifies hits that bind to the non-catalytic surface of Pseudomonas aeruginosa DsbA1.
PLoS ONE, 12, 2017
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6THW
 | | IRAK4 in complex with inhibitor | | Descriptor: | 7-fluoranyl-4-(1-methylcyclopropyl)oxy-~{N}-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine, Interleukin-1 receptor-associated kinase 4 | | Authors: | Xue, Y, Aagaard, A, Degorce, S.L. | | Deposit date: | 2019-11-21 | | Release date: | 2020-10-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Improving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors.
Bioorg.Med.Chem., 28, 2020
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2WYN
 | | Structure of family 37 trehalase from Escherichia coli in complex with a casuarine-6-O-a-D-glucoside analogue | | Descriptor: | (1R,2R,3R,6R,7R,7AR)-3,7-BIS(HYDROXYMETHYL)HEXAHYDRO-1H-PYRROLIZINE-1,2,6-TRIOL, CALCIUM ION, PERIPLASMIC TREHALASE, ... | | Authors: | Gloster, T.M, Roberts, S.M, Davies, G.J, Cardona, F, Goti, A, Parmeggiani, C, Parenti, P, Fusi, P, Forcella, M, Cipolla, L. | | Deposit date: | 2009-11-17 | | Release date: | 2010-09-29 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Casuarine-6-O-alpha-D-glucoside and its analogues are tight binding inhibitors of insect and bacterial trehalases.
Chem.Commun.(Camb.), 46, 2010
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3NW3
 | | Crystal structure of the complex of peptidoglycan recognition protein (PGRP-S) with the PGN Fragment at 2.5 A resolution | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose, ALANINE, D-GLUTAMINE, ... | | Authors: | Sharma, P, Dube, D, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2010-07-09 | | Release date: | 2010-08-04 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Multiligand specificity of pathogen-associated molecular pattern-binding site in peptidoglycan recognition protein
J.Biol.Chem., 286, 2011
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6AYB
 | | Naegleria fowleri CYP51-ketoconazole complex | | Descriptor: | 1,2-ETHANEDIOL, 1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine, CALCIUM ION, ... | | Authors: | Debnath, A, Calvet, C.M, Jennings, G, Zhou, W, Aksenov, A, Luth, M, Abagyan, R, Nes, W.D, McKerrow, J.H, Podust, L.M. | | Deposit date: | 2017-09-08 | | Release date: | 2017-11-22 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM).
PLoS Negl Trop Dis, 11, 2017
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