4L0L
 
 | | Crystal structure of P.aeruginosa PBP3 in complex with compound 4 | | Descriptor: | (6R,7S,10Z)-10-(2-amino-1,3-thiazol-4-yl)-1-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-7-formyl-13,13-dimethyl-3,9-dioxo-6-(sulfoamino)-12-oxa-2,4,8,11-tetraazatetradec-10-en-14-oic acid, Penicillin-binding protein 3 | | Authors: | Han, S, Marr, E.S. | | Deposit date: | 2013-05-31 | | Release date: | 2013-08-21 | | Last modified: | 2014-01-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Pyridone-conjugated monobactam antibiotics with gram-negative activity.
J.Med.Chem., 56, 2013
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4HQV
 | | tRNA-guanine transglycosylase Y106F, C158V, V233G mutant in complex with queuine | | Descriptor: | 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Biela, I, Tidten-Luksch, N, Heine, A, Reuter, K, Klebe, G. | | Deposit date: | 2012-10-26 | | Release date: | 2012-11-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor.
Plos One, 8, 2013
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5AGZ
 | | Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) | | Descriptor: | (3R,3aS,4R,6aR)-4-[(2-fluoroprop-2-en-1-yl)oxy]hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, CHLORIDE ION, PROTEASE | | Authors: | Hohlfeld, K, Wegner, J.K, Kesteleyn, B, Linclau, B, Unge, J. | | Deposit date: | 2015-02-04 | | Release date: | 2015-05-06 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Disubstituted Bis-Thf Moieties as New P2 Ligands in Non-Peptidal HIV-1 Protease Inhibitors (II).
J.Med.Chem., 58, 2015
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8I39
 | | Cryo-EM structure of abscisic acid transporter AtABCG25 with ABA | | Descriptor: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, ABC transporter G family member 25 | | Authors: | Huang, X, Zhang, X, Zhang, P. | | Deposit date: | 2023-01-16 | | Release date: | 2023-09-13 | | Last modified: | 2023-11-01 | | Method: | ELECTRON MICROSCOPY (2.85 Å) | | Cite: | Cryo-EM structure and molecular mechanism of abscisic acid transporter ABCG25.
Nat.Plants, 9, 2023
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8IFR
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3 | | Descriptor: | (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-5-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]hex-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-19 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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5SCZ
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8HZU
 | | Crystal structure of AtHPPD-XHD complex | | Descriptor: | (5R)-2-butanimidoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-oxidanyl-cyclohex-2-en-1-one, 4-hydroxyphenylpyruvate dioxygenase, COBALT (II) ION | | Authors: | Dong, J, Lin, H.-Y, Yang, G.-F. | | Deposit date: | 2023-01-09 | | Release date: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.796 Å) | | Cite: | Crystal structure of AtHPPD-XHD complex
To Be Published
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8I2U
 | | Crystal structure of AtHPPD-YH20282 complex | | Descriptor: | 2-[2-chloranyl-4-methylsulfonyl-3-(2-trimethylsilylethoxy)phenyl]carbonyl-3-oxidanyl-cyclohex-2-en-1-one, 4-hydroxyphenylpyruvate dioxygenase, COBALT (II) ION | | Authors: | Dong, J, Lin, H.-Y, Yang, G.-F. | | Deposit date: | 2023-01-15 | | Release date: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.989 Å) | | Cite: | Crystal structure of AtHPPD-YH20282 complex
To Be Published
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7Q85
 | | Crystal structure of human STING in complex with MD1193 | | Descriptor: | 9-[(1R,6R,8R,13E,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,16-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadec-13-en-8-yl]purin-6-amine, Stimulator of interferon genes protein | | Authors: | Smola, M, Klima, M, Boura, E. | | Deposit date: | 2021-11-10 | | Release date: | 2022-10-19 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.359 Å) | | Cite: | Vinylphosphonate-based cyclic dinucleotides enhance STING-mediated cancer immunotherapy.
Eur.J.Med.Chem., 259, 2023
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4EPL
 | | Crystal Structure of Arabidopsis thaliana GH3.11 (JAR1) in Complex with JA-Ile | | Descriptor: | Jasmonic acid-amido synthetase JAR1, N-({(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetyl)-L-isoleucine | | Authors: | Westfall, C.S, Zubieta, C, Herrmann, J, Kapp, U, Nanao, M.H, Jez, J.M. | | Deposit date: | 2012-04-17 | | Release date: | 2012-06-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.007 Å) | | Cite: | Structural basis for prereceptor modulation of plant hormones by GH3 proteins.
Science, 336, 2012
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5SH5
 | | Crystal Structure of human phosphodiesterase 10 in complex with 2-amino-4-cyclohexyloxyquinoline-3-carbonitrile | | Descriptor: | 2-amino-4-{[(1S)-cyclohex-2-en-1-yl]oxy}quinoline-3-carbonitrile, MAGNESIUM ION, ZINC ION, ... | | Authors: | Joseph, C, Benz, J, Flohr, A, Riemer, C, Rudolph, M.G. | | Deposit date: | 2022-02-01 | | Release date: | 2022-10-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of a human phosphodiesterase 10 complex
To be published
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5C8Z
 | | ZHD-ZGR complex after ZHD crystal soaking in ZEN for 30min | | Descriptor: | 2,4-dihydroxy-6-[(1E,10S)-10-hydroxy-6-oxoundec-1-en-1-yl]benzoic acid, FORMIC ACID, GLYCEROL, ... | | Authors: | Hu, X.-J, Qi, Q, Yang, W.-J. | | Deposit date: | 2015-06-26 | | Release date: | 2016-06-29 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The structure of a complex of the lactonohydrolase zearalenone hydrolase with the hydrolysis product of zearalenone at 1.60 angstrom resolution.
Acta Crystallogr F Struct Biol Commun, 73, 2017
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8JHQ
 | | Cryo-EM structure of human S1P transporter SPNS2 bound with S1P | | Descriptor: | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, Sphingosine-1-phosphate transporter SPNS2,GlgA glycogen synthase | | Authors: | Pang, B, Yu, L.Y, Ren, R.B. | | Deposit date: | 2023-05-25 | | Release date: | 2024-01-10 | | Last modified: | 2024-02-14 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Molecular basis of Spns2-facilitated sphingosine-1-phosphate transport.
Cell Res., 34, 2024
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5SUE
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P03G10 from the F2X-Universal Library | | Descriptor: | 2-(2-oxopyridin-1(2H)-yl)-N,N-di(prop-2-en-1-yl)acetamide, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | | Authors: | Barthel, T, Wollenhaupt, J, Lima, G.M.A, Wahl, M.C, Weiss, M.S. | | Deposit date: | 2022-08-26 | | Release date: | 2022-11-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.
J.Med.Chem., 65, 2022
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8IRO
 | | trans-Zeatin bound state of Arabidopsis AZG1 at pH7.4 | | Descriptor: | (2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Adenine/guanine permease AZG1 | | Authors: | Xu, L, Guo, J. | | Deposit date: | 2023-03-19 | | Release date: | 2024-01-17 | | Last modified: | 2024-02-07 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Structures and mechanisms of the Arabidopsis cytokinin transporter AZG1.
Nat.Plants, 10, 2024
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5BYN
 | | Canavalia maritima lectin complexed with synthetic selenoamino acid | | Descriptor: | (4R)-4-{[(S)-tert-butoxy(hydroxy)methyl]amino}-5-[(1S)-cyclohex-2-en-1-ylselanyl]pentane-1,1-diol, 1,2-ETHANEDIOL, CADMIUM ION, ... | | Authors: | Nobrega, R.B, Silva-Filho, J.C, Kawasoko, C.Y, Rodrigues, O.E.D, Schwab, R.S, Braga, A.L, Delatorre, P, Cavada, B.S. | | Deposit date: | 2015-06-10 | | Release date: | 2015-11-18 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.651 Å) | | Cite: | Canavalia maritima lectin complexed with synthetic selenoamino acid
To Be Published
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5C7Y
 | | ZHD-Intermediate complex after ZHD crystal soaking in ZEN for 9min | | Descriptor: | (1E,10S)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one, FORMIC ACID, GLYCEROL, ... | | Authors: | Hu, X.-J, Qi, Q, Yang, W.-J. | | Deposit date: | 2015-06-25 | | Release date: | 2016-06-29 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | A Case Study of Lactonase ZHD
To Be Published
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7QGV
 | | Solid-state NMR structure of Teixobactin-Lipid II. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-N-acetyl-alpha-muramic acid, 3-methylbut-2-en-1-ol, Lipid II, ... | | Authors: | Weingarth, M.H, Shukla, R. | | Deposit date: | 2021-12-10 | | Release date: | 2022-08-03 | | Last modified: | 2023-11-15 | | Method: | SOLID-STATE NMR | | Cite: | Teixobactin kills bacteria by a two-pronged attack on the cell envelope.
Nature, 608, 2022
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4F7C
 | | Crystal structure of bovine CD1d with bound C12-di-sulfatide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-2-microglobulin, CD1D antigen, ... | | Authors: | Wang, J, Zajonc, D.M. | | Deposit date: | 2012-05-15 | | Release date: | 2012-11-14 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.864 Å) | | Cite: | Crystal Structures of Bovine CD1d Reveal Altered αGalCer Presentation and a Restricted A' Pocket Unable to Bind Long-Chain Glycolipids.
Plos One, 7, 2012
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7RS4
 | | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with DMERI-8 | | Descriptor: | (2E)-3-{4-[(1E)-2-(2-chloro-4-fluorophenyl)-1-(2H-indazol-5-yl)but-1-en-1-yl]phenyl}prop-2-enoic acid, CHLORIDE ION, Estrogen receptor | | Authors: | Min, J, Nwachukwu, J.C, Min, C.K, Njeri, J.W, Srinivasan, S, Rangarajan, E.S, Nettles, C.C, Yan, S, Houtman, R, Griffin, P.R, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | | Deposit date: | 2021-08-10 | | Release date: | 2021-09-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Dual-mechanism estrogen receptor inhibitors.
Proc.Natl.Acad.Sci.USA, 118, 2021
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4GIX
 | | Crystal structure of human GLTP bound with 12:0 disulfatide | | Descriptor: | Glycolipid transfer protein, N-{(2S,3R,4E)-1-[(3,6-di-O-sulfo-beta-D-galactopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamide | | Authors: | Samygina, V.R, Ochoa-Lizarralde, B, Malinina, L. | | Deposit date: | 2012-08-09 | | Release date: | 2013-04-10 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural insights into lipid-dependent reversible dimerization of human GLTP.
Acta Crystallogr.,Sect.D, 69, 2013
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8IWK
 | | ABCG25 Wild Type purified with DDM plus CHS in ABA-bound state | | Descriptor: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, ABC transporter G family member 25 | | Authors: | Sun, L, Liu, X, Ying, W, Liao, L, Wei, H. | | Deposit date: | 2023-03-30 | | Release date: | 2024-04-10 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | ABCG25 Wild Type purified with DDM plus CHS in ABA-bound state
To Be Published
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5U98
 | | The crystal structure of a self-peptide complexed to Abacavir and HLA-B*57:01 | | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, B-57 alpha chain, ... | | Authors: | Ostrov, D.A, Bracey, A.W, Pompeu, Y.A, Jakoncic, J, Buus, S, Buus, A.S, Schutte, R.J. | | Deposit date: | 2016-12-15 | | Release date: | 2017-07-19 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Elements Recognized by Abacavir-Induced T Cells.
Int J Mol Sci, 18, 2017
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8IZ9
 | | cryo-EM structure of PGE1-bound hMRP4 | | Descriptor: | 7-[(1R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid, ATP-binding cassette sub-family C member 4 | | Authors: | Liu, Z.M, Huang, Y. | | Deposit date: | 2023-04-06 | | Release date: | 2024-04-10 | | Method: | ELECTRON MICROSCOPY (2.95 Å) | | Cite: | cryo-EM structure of PGE1-bound hMRP4
To Be Published
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5C81
 | | ZHD-Intermediate complex after ZHD crystal soaking in ZEN for 12min | | Descriptor: | (1E,10S)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one, FORMIC ACID, GLYCEROL, ... | | Authors: | Hu, X.-J, Qi, Q, Yang, W.-J. | | Deposit date: | 2015-06-25 | | Release date: | 2016-06-29 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A Case Study of Lactonase ZHD
To Be Published
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