1H3O
 
 | | Crystal Structure of the Human TAF4-TAF12 (TAFII135-TAFII20) Complex | | Descriptor: | TRANSCRIPTION INITIATION FACTOR TFIID 135 KDA SUBUNIT, TRANSCRIPTION INITIATION FACTOR TFIID 20/15 KDA SUBUNITS | | Authors: | Werten, S, Mitschler, A, Moras, D. | | Deposit date: | 2002-09-12 | | Release date: | 2002-09-26 | | Last modified: | 2019-07-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of a Subcomplex of Human Transcription Factor TFIID Formed by TATA Binding Protein-Associated Factors Htaf4 (Htaf(II)135) and Htaf12 (Htaf(II)20).
J.Biol.Chem., 277, 2002
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8BVM
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8BPX
 | | Cryo-EM structure of the Arabidopsis thaliana I+III2 supercomplex (Complete composition) | | Descriptor: | (1S)-2-{[{[(2R)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE, (7S)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE, 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, ... | | Authors: | Klusch, N, Kuehlbrandt, W. | | Deposit date: | 2022-11-18 | | Release date: | 2023-01-25 | | Last modified: | 2023-02-01 | | Method: | ELECTRON MICROSCOPY (2.09 Å) | | Cite: | Cryo-EM structure of the respiratory I + III 2 supercomplex from Arabidopsis thaliana at 2 angstrom resolution.
Nat.Plants, 9, 2023
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4X1S
 | | The crystal structure of mupain-1-16-D9A in complex with murinised human uPA at pH7.4 | | Descriptor: | Urokinase-type plasminogen activator, mupain-1-16, piperidine-1-carboximidamide | | Authors: | Jiang, L, Zhao, B, Xu, P, Andreasen, P, Huang, M. | | Deposit date: | 2014-11-25 | | Release date: | 2015-10-28 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A cyclic peptidic serine protease inhibitor: increasing affinity by increasing peptide flexibility.
Plos One, 9, 2014
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6MDV
 | | Crystal structure of Streptococcus pyogenes endo-beta-N-acetylglucosaminidase (EndoS2) with high-mannose glycan | | Descriptor: | CALCIUM ION, Endo-beta-N-acetylglucosaminidase, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Klontz, E.H, Trastoy, B, Orwenyo, J, Wang, L.X, Guerin, M.E, Sundberg, E.J. | | Deposit date: | 2018-09-05 | | Release date: | 2019-02-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Molecular Basis of Broad SpectrumN-Glycan Specificity and Processing of Therapeutic IgG Monoclonal Antibodies by Endoglycosidase S2.
ACS Cent Sci, 5, 2019
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7LOE
 | | T4 lysozyme mutant L99A in complex with 1-fluoranylnaphthalene | | Descriptor: | 1-fluoranylnaphthalene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-10 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.01 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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3S8F
 | | 1.8 A structure of ba3 cytochrome c oxidase from Thermus thermophilus in lipid environment | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, COPPER (II) ION, Cytochrome c oxidase polypeptide 2A, ... | | Authors: | Tiefenbrunn, T, Liu, W, Chen, Y, Katritch, V, Stout, C.D, Fee, J.A, Cherezov, V. | | Deposit date: | 2011-05-27 | | Release date: | 2011-08-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | High resolution structure of the ba3 cytochrome c oxidase from Thermus thermophilus in a lipidic environment.
Plos One, 6, 2011
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5MBQ
 | | CeuE (H227A variant) a periplasmic protein from Campylobacter jejuni | | Descriptor: | Enterochelin uptake periplasmic binding protein | | Authors: | Wilde, E.J, Blagova, E.V, Hughes, A, Raines, D.J, Moroz, O.V, Turkenburg, J.P, Duhme-Klair, A.-K, Wilson, K.S. | | Deposit date: | 2016-11-08 | | Release date: | 2017-04-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Interactions of the periplasmic binding protein CeuE with Fe(III) n-LICAM(4-) siderophore analogues of varied linker length.
Sci Rep, 7, 2017
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6BRE
 | | Hen Egg-White Lysozyme cocrystallized with Cadmium sulphate using CuKalpha source. | | Descriptor: | 1,2-ETHANEDIOL, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Sakon, J, Caviness, P, Jack, T, Pickens, J.B, Reed, P, Ruth, C. | | Deposit date: | 2017-11-30 | | Release date: | 2018-01-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Hen Egg-White Lysozyme (HEWL) cocrystallized with Cadmium sulphate.
To Be Published
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7LOD
 | | T4 lysozyme mutant L99A in complex with 1-fluoranyl-4-iodanyl-benzene | | Descriptor: | 1-fluoranyl-4-iodanyl-benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-10 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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5MCE
 | | Radiation damage to GH7 Family Cellobiohydrolase from Daphnia pulex: Dose (DWD) 5.43 MGy | | Descriptor: | Cellobiohydrolase CHBI, GLYCEROL, SULFATE ION | | Authors: | Bury, C.S, McGeehan, J.E, Ebrahim, A, Garman, E.F. | | Deposit date: | 2016-11-09 | | Release date: | 2017-01-11 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | OH cleavage from tyrosine: debunking a myth.
J Synchrotron Radiat, 24, 2017
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8B9Z
 | | Drosophila melanogaster complex I in the Active state (Dm1) | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Agip, A.A, Chung, I, Sanchez-Martinez, A, Whitworth, A.J, Hirst, J. | | Deposit date: | 2022-10-10 | | Release date: | 2023-01-18 | | Method: | ELECTRON MICROSCOPY (3.28 Å) | | Cite: | Cryo-EM structures of mitochondrial respiratory complex I from Drosophila melanogaster.
Elife, 12, 2023
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6H12
 | | Crystal structure of TcACHE complexed to 1-(6-Oxo-1,2,3,4,6,10b-hexahydropyrido[2,1-a]isoindol-10-yl)-3-(4-(((1-(2-((1,2,3,4-tetrahydroacridin-9-yl)amino)ethyl)-1H-1,2,3-triazol-4-yl)methoxy)methyl)pyridin-2-yl)urea | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[[1-[2-(1,2,3,4,4~{a},9~{a}-hexahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]methoxymethyl]pyridin-2-yl]-3-[(10~{b}~{R})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]urea, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Coquelle, N, Colletier, J.P. | | Deposit date: | 2018-07-10 | | Release date: | 2019-05-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design, biological evaluation and X-ray crystallography of nanomolar multifunctional ligands targeting simultaneously acetylcholinesterase and glycogen synthase kinase-3.
Eur.J.Med.Chem., 168, 2019
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6VCQ
 | | Crystal structure of E.coli RppH in complex with GTP | | Descriptor: | GUANOSINE-5'-TRIPHOSPHATE, RNA pyrophosphohydrolase, SULFATE ION | | Authors: | Gao, A, Vasilyev, N, Kaushik, A, Duan, W, Serganov, A. | | Deposit date: | 2019-12-21 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Principles of RNA and nucleotide discrimination by the RNA processing enzyme RppH.
Nucleic Acids Res., 48, 2020
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7LOA
 | | T4 lysozyme mutant L99A in complex with 3-fluoroiodobenzene | | Descriptor: | 1-fluoranyl-3-iodanyl-benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-09 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LOC
 | | T4 lysozyme mutant L99A in complex with 1-bromanyl-4-fluoranyl-benzene | | Descriptor: | 1-bromanyl-4-fluoranyl-benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-09 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LOB
 | | T4 lysozyme mutant L99A in complex with 1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene | | Descriptor: | 1-fluoro-2-[(prop-2-en-1-yl)oxy]benzene, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-09 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LOJ
 | | T4 lysozyme mutant L99A in complex with 4-(3-phenylpropyl)aniline | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(3-phenylpropyl)aniline, Lysozyme | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-10 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7LOF
 | | T4 lysozyme mutant L99A in complex with 2-butylthiophene | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-butylthiophene, BETA-MERCAPTOETHANOL, ... | | Authors: | Kamenik, A.S, Singh, I, Lak, P, Balius, T.E, Liedl, K.R, Shoichet, B.K. | | Deposit date: | 2021-02-10 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Energy penalties enhance flexible receptor docking in a model cavity.
Proc.Natl.Acad.Sci.USA, 118, 2021
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5MVC
 | | Crystal structure of potent human Dihydroorotate Dehydrogenase inhibitors based on hydroxylated azole scaffolds | | Descriptor: | 4-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]-1,2,5-thiadiazole-3-carboxamide, ACETATE ION, CHLORIDE ION, ... | | Authors: | Goyal, P, Andersson, M, Moritzer, A.C, Sainas, S, Pippione, A.C, Boschi, D, Al-Kadaraghi, S, Lolli, M, Friemann, R. | | Deposit date: | 2017-01-16 | | Release date: | 2017-03-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Design, synthesis, biological evaluation and X-ray structural studies of potent human dihydroorotate dehydrogenase inhibitors based on hydroxylated azole scaffolds.
Eur J Med Chem, 129, 2017
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3P5E
 | | Structure of the carbohydrate-recognition domain of human Langerin with man4 (Man alpha1-3(Man alpha1-6)Man alpha1-6Man) | | Descriptor: | C-type lectin domain family 4 member K, CALCIUM ION, alpha-D-mannopyranose | | Authors: | Feinberg, H, Taylor, M.E, Razi, N, McBride, R, Knirel, Y.A, Graham, S.A, Drickamer, K, Weis, W.I. | | Deposit date: | 2010-10-08 | | Release date: | 2010-12-08 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.7012 Å) | | Cite: | Structural Basis for Langerin Recognition of Diverse Pathogen and Mammalian Glycans through a Single Binding Site.
J.Mol.Biol., 405, 2011
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6VEI
 | | Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with NADPH and AG-881 (Vorasidenib) Inhibitor | | Descriptor: | 3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxaoctatriacontane-1,38-diol, 6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine, ACETATE ION, ... | | Authors: | Padyana, A, Jin, L. | | Deposit date: | 2020-01-02 | | Release date: | 2020-02-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Vorasidenib (AG-881): A First-in-Class, Brain-Penetrant Dual Inhibitor of Mutant IDH1 and 2 for Treatment of Glioma.
Acs Med.Chem.Lett., 11, 2020
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6BKZ
 | | Novel Modes of Inhibition of Wild-Type IDH1: Non-equivalent Allosteric Inhibition with Cmpd3 | | Descriptor: | (7R)-1-[(4-fluorophenyl)methyl]-N-{3-[(1R)-1-hydroxyethyl]phenyl}-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide, Isocitrate dehydrogenase [NADP] cytoplasmic, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Jakob, C.G, Qiu, W. | | Deposit date: | 2017-11-09 | | Release date: | 2018-07-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Novel Modes of Inhibition of Wild-Type Isocitrate Dehydrogenase 1 (IDH1): Direct Covalent Modification of His315.
J. Med. Chem., 61, 2018
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6BLD
 | | Mycobacterium marinum cytochrome P450 CYP268A2 in complex with pseudoionone | | Descriptor: | (3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one, Cytochrome P450 268A2 Cyp268A2, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Child, S.A, Bruning, J.B, Bell, S.G. | | Deposit date: | 2017-11-09 | | Release date: | 2018-01-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.997 Å) | | Cite: | Structural and functional characterisation of the cytochrome P450 enzyme CYP268A2 from
Biochem. J., 475, 2018
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5MEX
 | | Sulphotransferase-18 from Arabidopsis thaliana in complex with 3'-phosphoadenosine 5'-phosphate (PAP)and sinigrin | | Descriptor: | 1,2-ETHANEDIOL, 1,3-BUTANEDIOL, 3'-PHOSPHATE-ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Hirschmann, F, Krause, F, Baruch, P, Chizhov, I, Mueller, J.W, Manstein, D.J, Papenbrock, J, Fedorov, R. | | Deposit date: | 2016-11-16 | | Release date: | 2017-07-05 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Structural and biochemical studies of sulphotransferase 18 from Arabidopsis thaliana explain its substrate specificity and reaction mechanism.
Sci Rep, 7, 2017
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