3VD8
 
 | | Crystal structure of human AIM2 PYD domain with MBP fusion | | Descriptor: | 1,2-ETHANEDIOL, Maltose-binding periplasmic protein, Interferon-inducible protein AIM2, ... | | Authors: | Jin, T.C, Perry, A, Smith, P, Xiao, T.S. | | Deposit date: | 2012-01-04 | | Release date: | 2013-01-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.0685 Å) | | Cite: | Structure of the Absent in Melanoma 2 (AIM2) Pyrin Domain Provides Insights into the Mechanisms of AIM2 Autoinhibition and Inflammasome Assembly.
J.Biol.Chem., 288, 2013
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3AAA
 | | Crystal Structure of Actin capping protein in complex with V-1 | | Descriptor: | F-actin-capping protein subunit alpha-1, F-actin-capping protein subunit beta isoforms 1 and 2, ISOPROPYL ALCOHOL, ... | | Authors: | Takeda, S, Minakata, S, Narita, A, Kitazawa, M, Yamakuni, T, Maeda, Y, Nitanai, Y. | | Deposit date: | 2009-11-12 | | Release date: | 2010-08-04 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Two distinct mechanisms for actin capping protein regulation--steric and allosteric inhibition
Plos Biol., 8, 2010
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4PRU
 | | Crystal structure of dimethyllysine hen egg-white lysozyme in complex with sclx4 at 2.2 A resolution | | Descriptor: | 25,26,27,28-tetrahydroxypentacyclo[19.3.1.1~3,7~.1~9,13~.1~15,19~]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid, GLYCEROL, Lysozyme C | | Authors: | McGovern, R.E, Lyons, J.A, Crowley, P.B. | | Deposit date: | 2014-03-06 | | Release date: | 2014-11-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural study of a small molecule receptor bound to dimethyllysine in lysozyme.
Chem Sci, 6, 2015
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1ILP
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2J7L
 | | E. coli P Pilus chaperone PapD in complex with a pilus biogenesis inhibitor, pilicide 2c | | Descriptor: | (3R)-8-CYCLOPROPYL-6-(MORPHOLIN-4-YLMETHYL)-7-(1-NAPHTHYLMETHYL)-5-OXO-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID, CHAPERONE PROTEIN PAPD | | Authors: | Remaut, H, Pinkner, J.S, Hultgren, S.J, Almqvist, F, Waksman, G. | | Deposit date: | 2006-10-12 | | Release date: | 2006-11-01 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Rationally Designed Small Compounds Inhibit Pilus Biogenesis in Uropathogenic Bacteria.
Proc.Natl.Acad.Sci.USA, 103, 2006
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5QCY
 | | Crystal structure of BACE complex with BMC008 | | Descriptor: | (9R,11S)-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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2IYR
 | | Shikimate kinase from Mycobacterium tuberculosis in complex with shikimate | | Descriptor: | (3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID, SHIKIMATE KINASE | | Authors: | Hartmann, M.D, Bourenkov, G.P, Oberschall, A, Strizhov, N, Bartunik, H.D. | | Deposit date: | 2006-07-21 | | Release date: | 2006-10-11 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Mechanism of Phosphoryl Transfer Catalyzed by Shikimate Kinase from Mycobacterium Tuberculosis.
J.Mol.Biol., 364, 2006
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2OPK
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2OPY
 | | Smac mimic bound to BIR3-XIAP | | Descriptor: | 1-({2-[(1S)-1-AMINOETHYL]-1,3-OXAZOL-4-YL}CARBONYL)-L-PROLYL-L-TRYPTOPHAN, Baculoviral IAP repeat-containing protein 4, ZINC ION | | Authors: | Wist, A.D, Lu, G, Riedl, S.J, Shi, Y, McLendon, G.L. | | Deposit date: | 2007-01-30 | | Release date: | 2007-02-20 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-activity based study of the Smac-binding pocket within the BIR3 domain of XIAP.
Bioorg.Med.Chem., 15, 2007
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2IZV
 | | CRYSTAL STRUCTURE OF SOCS-4 IN COMPLEX WITH ELONGIN-B AND ELONGIN-C AT 2.55A RESOLUTION | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, SODIUM ION, ... | | Authors: | Debreczeni, J.E, Bullock, A, Papagrigoriou, E, Turnbull, A, Pike, A.C.W, Gorrec, F, von Delft, F, Sundstrom, M, Arrowsmith, C, Weigelt, J, Edwards, A, Knapp, S. | | Deposit date: | 2006-07-26 | | Release date: | 2006-08-02 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Structure of the SOCS4-ElonginB/C complex reveals a distinct SOCS box interface and the molecular basis for SOCS-dependent EGFR degradation.
Structure, 15, 2007
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2ZY0
 | | Crystal structure of the human RXR alpha ligand binding domain bound to a synthetic agonist compound and a coactivator peptide | | Descriptor: | 4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-1,3-benzodisilol-5-yl)-1,3-dioxolan-2-yl]benzoic acid, GRIP1 from Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | | Authors: | Sato, Y, Antony, P, Rochel, N, Moras, D, Structural Genomics Consortium for Research on Gene Expression (SGCGES) | | Deposit date: | 2009-01-09 | | Release date: | 2009-08-11 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Silicon analogues of the RXR-selective retinoid agonist SR11237 (BMS649): chemistry and biology
Chemmedchem, 4, 2009
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2ITP
 | | Crystal structure of EGFR kinase domain G719S mutation in complex with AEE788 | | Descriptor: | 6-{4-[(4-ETHYLPIPERAZIN-1-YL)METHYL]PHENYL}-N-[(1R)-1-PHENYLETHYL]-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE, EPIDERMAL GROWTH FACTOR RECEPTOR PRECURSOR | | Authors: | Yun, C.-H, Boggon, T.J, Li, Y, Woo, S, Greulich, H, Meyerson, M, Eck, M.J. | | Deposit date: | 2006-05-25 | | Release date: | 2007-04-03 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Structures of Lung Cancer-Derived Egfr Mutants and Inhibitor Complexes: Mechanism of Activation and Insights Into Differential Inhibitor Sensitivity
Cancer Cell, 11, 2007
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3SO3
 | | Structures of Fab-Protease Complexes Reveal a Highly Specific Non-Canonical Mechanism of Inhibition. | | Descriptor: | A11 FAB heavy chain, A11 FAB light chain, GLYCEROL, ... | | Authors: | Schneider, E.L, Farady, C.J, Egea, P.F, Goetz, D.H, Baharuddin, A, Craik, C.S. | | Deposit date: | 2011-06-29 | | Release date: | 2012-06-20 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A reverse binding motif that contributes to specific protease inhibition by antibodies.
J.Mol.Biol., 415, 2012
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3RZN
 | | Crystal Structure of Human Glycolipid Transfer Protein complexed with 3-O-sulfo-galactosylceramide containing nervonoyl acyl chain (24:1) | | Descriptor: | (15Z)-N-((1S,2R,3E)-2-HYDROXY-1-{[(3-O-SULFO-BETA-D-GALACTOPYRANOSYL)OXY]METHYL}HEPTADEC-3-ENYL)TETRACOS-15-ENAMIDE, Glycolipid transfer protein | | Authors: | Samygina, V, Cabo-Bilbao, A, Popov, A.N, Ochoa-Lizarralde, B, Patel, D.J, Brown, R.E, Malinina, L. | | Deposit date: | 2011-05-12 | | Release date: | 2012-02-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Enhanced selectivity for sulfatide by engineered human glycolipid transfer protein.
Structure, 19, 2011
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4KVW
 | | Crystal structure of Aspergillus terreus aristolochene synthase complexed with (3R,6R,9aR)-6,9a-dimethyl-3-(prop-1-en-2-yl)decahydroquinolizin-5-ium | | Descriptor: | (3R,5S,6R,9aR)-6,9a-dimethyl-3-(prop-1-en-2-yl)octahydro-2H-quinolizinium, Aristolochene synthase, GLYCEROL, ... | | Authors: | Chen, M, Al-lami, N, Janvier, M, D'Antonio, E.L, Faraldos, J.A, Cane, D.E, Allemann, R.K, Christianson, D.W. | | Deposit date: | 2013-05-23 | | Release date: | 2013-08-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.102 Å) | | Cite: | Mechanistic insights from the binding of substrate and carbocation intermediate analogues to aristolochene synthase.
Biochemistry, 52, 2013
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4CPY
 | | Structure of the Neuraminidase from the B/Lyon/CHU/15.216/2011 virus in complex with Oseltamivir | | Descriptor: | (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Vachieri, S.G, Collins, P.J, Escuret, V, Casalegno, J.S, Cattle, N, Ferraris, O, Sabatier, M, Frobert, E, Caro, V, Skehel, J.J, Gamblin, S.J, Valla, F, Valette, M, Ottmann, M, McCauley, J.W, Daniels, R.S, Lina, B. | | Deposit date: | 2014-02-09 | | Release date: | 2014-05-14 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | A Novel I221 L Substitution in Neuraminidase Confers High Level Resistance to Oseltamivir in Influenza B Viruses.
J.Infect.Dis., 210, 2014
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2IYS
 | | Shikimate kinase from Mycobacterium tuberculosis in complex with shikimate, open LID (conf. A) | | Descriptor: | (3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID, CHLORIDE ION, SHIKIMATE KINASE | | Authors: | Hartmann, M.D, Bourenkov, G.P, Oberschall, A, Strizhov, N, Bartunik, H.D. | | Deposit date: | 2006-07-21 | | Release date: | 2006-10-11 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Mechanism of Phosphoryl Transfer Catalyzed by Shikimate Kinase from Mycobacterium Tuberculosis.
J.Mol.Biol., 364, 2006
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3FLI
 | | Discovery of XL335, a Highly Potent, Selective and Orally-Active Agonist of the Farnesoid X Receptor (FXR) | | Descriptor: | 1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate, Bile acid receptor | | Authors: | Foster, P.G, Stout, T.J. | | Deposit date: | 2008-12-18 | | Release date: | 2009-12-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of XL335 (WAY-362450), a highly potent, selective, and orally active agonist of the farnesoid X receptor (FXR).
J.Med.Chem., 52, 2009
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1MZC
 | | Co-Crystal Structure Of Human Farnesyltransferase With Farnesyldiphosphate and Inhibitor Compound 33a | | Descriptor: | 2-[3-(3-ETHYL-1-METHYL-2-OXO-AZEPAN-3-YL)-PHENOXY]-4-[1-AMINO-1-(1-METHYL-1H-IMIDIZOL-5-YL)-ETHYL]-BENZONITRILE, FARNESYL DIPHOSPHATE, Protein Farnesyltransferase alpha Subunit, ... | | Authors: | deSolms, S.J, Ciccarone, T.M, MacTough, S.C, Shaw, A.W, Buser, C.A, Ellis-Hutchings, M, Fernandes, C, Hamilton, K.A, Huber, H.E, Kohl, N.E, Lobell, R.B, Robinson, R.G, Tsou, N.N, Walsh, E.S, Graham, S.L, Beese, L.S, Taylor, J.S. | | Deposit date: | 2002-10-07 | | Release date: | 2003-07-08 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Dual Protein Farnesyltransferase-Geranylgeranyltransferase-I Inhibitors as Potential Cancer Chemotherapeutic Agents.
J.Med.Chem., 46, 2003
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4D5I
 | | Hypocrea jecorina cellobiohydrolase Cel7A E212Q soaked with xylotriose. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CELLULOSE 1,4-BETA-CELLOBIOSIDASE, COBALT (II) ION, ... | | Authors: | Momeni, M.H, Ubhayasekera, W, Stahlberg, J, Hansson, H. | | Deposit date: | 2014-11-05 | | Release date: | 2015-03-25 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Structural Insights Into the Inhibition of Cellobiohydrolase Cel7A by Xylooligosaccharides.
FEBS J., 282, 2015
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2OYO
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5U4Y
 | | IgG Fc bound to 3 helix of the B-domain from Protein A | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, IgG1 fc, Immunoglobulin G-binding protein A, ... | | Authors: | Ultsch, M.H, Eigenbrot, C. | | Deposit date: | 2016-12-06 | | Release date: | 2017-05-17 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.4994 Å) | | Cite: | 3-2-1: Structural insights from stepwise shrinkage of a three-helix Fc-binding domain to a single helix.
Protein Eng. Des. Sel., 30, 2017
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2JAG
 | | L1-intermediate of halorhodopsin T203V | | Descriptor: | CHLORIDE ION, Halorhodopsin, PALMITIC ACID, ... | | Authors: | Gmelin, W, Zeth, K, Efremov, R, Heberle, J, Tittor, J, Oesterhelt, D. | | Deposit date: | 2006-11-28 | | Release date: | 2006-12-14 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | The crystal structure of the L1 intermediate of halorhodopsin at 1.9 angstroms resolution.
Photochem. Photobiol., 83, 2007
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4KVD
 | | Crystal structure of Aspergillus terreus aristolochene synthase complexed with (4aS,7S)-1,4a-dimethyl-7-(prop-1-en-2-yl)decahydroquinolin-1-ium | | Descriptor: | (1R,4aS,7S,8aR)-1,4a-dimethyl-7-(prop-1-en-2-yl)decahydroquinolinium, Aristolochene synthase, GLYCEROL, ... | | Authors: | Chen, M, Faraldos, J.A, Al-lami, N, Janvier, M, D'Antonio, E.L, Cane, D.E, Allemann, R.K, Christianson, D.W. | | Deposit date: | 2013-05-22 | | Release date: | 2013-08-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Mechanistic insights from the binding of substrate and carbocation intermediate analogues to aristolochene synthase.
Biochemistry, 52, 2013
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2OM5
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