4FAL
| Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with 3-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)-N-methylbenzamide (80) | Descriptor: | 1,2-ETHANEDIOL, 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-N-methylbenzamide, Aldo-keto reductase family 1 member C3, ... | Authors: | Turnbull, A.P, Jamieson, S.M.F, Brooke, D.G, Heinrich, D, Atwell, G.J, Silva, S, Hamilton, E.J, Rigoreau, L.J.M, Trivier, E, Soudy, C, Samlal, S.S, Owen, P.J, Schroeder, E, Raynham, T, Flanagan, J.U, Denny, W.A. | Deposit date: | 2012-05-22 | Release date: | 2012-10-10 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 3-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acids; a New Class of Highly Potent and Selective Inhibitors of the Type 5 17-beta-hydroxysteroid Dehydrogenase AKR1C3 J.Med.Chem., 55, 2012
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4AR5
| X-ray crystallographic structure of the oxidised form perdeuterated Pyrococcus furiosus rubredoxin in D2O at 295K (in quartz capillary) to 1.00 Angstrom resolution. | Descriptor: | FE (III) ION, RUBREDOXIN | Authors: | Cuypers, M.G, Mason, S.A, Blakeley, M.P, Mitchell, E.P, Haertlein, M, Forsyth, V.T. | Deposit date: | 2012-04-20 | Release date: | 2012-12-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Near-Atomic Resolution Neutron Crystallography on Perdeuterated Pyrococcus Furiosus Rubredoxin: Implication of Hydronium Ions and Protonation Equilibria and Hydronium Ions in Redox Changes Angew.Chem.Int.Ed.Engl., 52, 2013
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3HOP
| Structure of the actin-binding domain of human filamin A | Descriptor: | Filamin-A, PHOSPHATE ION | Authors: | Clark, A.R, Sawyer, G.M, Robertson, S.P, Sutherland-Smith, A.J. | Deposit date: | 2009-06-03 | Release date: | 2009-10-13 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Skeletal dysplasias due to filamin A mutations result from a gain-of-function mechanism distinct from allelic neurological disorders Hum.Mol.Genet., 18, 2009
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4AVH
| Structure of the FimH lectin domain in the trigonal space group, in complex with a thioalkyl alpha-D-mannoside at 2.1 A resolution | Descriptor: | 3-(propylsulfanyl)propyl alpha-D-mannopyranoside, FIMH, NICKEL (II) ION, ... | Authors: | Wellens, A, Lahmann, M, Touaibia, M, Vaucher, J, Oscarson, S, Roy, R, Remaut, H, Bouckaert, J. | Deposit date: | 2012-05-26 | Release date: | 2012-06-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.105 Å) | Cite: | The Tyrosine Gate as a Potential Entropic Lever in the Receptor-Binding Site of the Bacterial Adhesin Fimh. Biochemistry, 51, 2012
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7L1U
| Orexin Receptor 2 (OX2R) in Complex with G Protein and Natural Peptide-Agonist Orexin B (OxB) | Descriptor: | Engineered Guanine nucleotide-binding protein subunit alpha, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Hong, C, Byrne, N.J, Zamlynny, B, Tummala, S, Xiao, L, Shipman, J.M, Partridge, A.T, Minnick, C, Breslin, M.J, Rudd, M.T, Stachel, S.J, Rada, V.L, Kern, J.C, Armacost, K.A, Hollingsworth, S.A, O'Brien, J.A, Hall, D.L, McDonald, T.P, Strickland, C, Brooun, A, Soisson, S.M, Hollenstein, K. | Deposit date: | 2020-12-15 | Release date: | 2021-02-10 | Last modified: | 2021-02-17 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structures of active-state orexin receptor 2 rationalize peptide and small-molecule agonist recognition and receptor activation. Nat Commun, 12, 2021
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7L1V
| Orexin Receptor 2 (OX2R) in Complex with G Protein and Small-Molecule Agonist Compound 1 | Descriptor: | 4'-methoxy-N,N-dimethyl-3'-{[3-(2-{[2-(2H-1,2,3-triazol-2-yl)benzene-1-carbonyl]amino}ethyl)phenyl]sulfamoyl}[1,1'-biphenyl]-3-carboxamide, Engineered Guanine nucleotide-binding protein subunit alpha, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Hong, C, Byrne, N.J, Zamlynny, B, Tummala, S, Xiao, L, Shipman, J.M, Partridge, A.T, Minnick, C, Breslin, M.J, Rudd, M.T, Stachel, S.J, Rada, V.L, Kern, J.C, Armacost, K.A, Hollingsworth, S.A, O'Brien, J.A, Hall, D.L, McDonald, T.P, Strickland, C, Brooun, A, Soisson, S.M, Hollenstein, K. | Deposit date: | 2020-12-15 | Release date: | 2021-02-10 | Last modified: | 2021-02-17 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Structures of active-state orexin receptor 2 rationalize peptide and small-molecule agonist recognition and receptor activation. Nat Commun, 12, 2021
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3PFU
| N-terminal domain of Thiol:disulfide interchange protein DsbD in its reduced form | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Thiol:disulfide interchange protein dsbD | Authors: | Mavridou, D.A.I, Saridakis, E, Ferguson, S.J, Redfield, C. | Deposit date: | 2010-10-29 | Release date: | 2011-05-04 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Oxidation state-dependent protein-protein interactions in disulfide cascades J.Biol.Chem., 286, 2011
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5TRU
| Structure of the first-in-class checkpoint inhibitor Ipilimumab bound to human CTLA-4 | Descriptor: | Cytotoxic T-lymphocyte protein 4, Ipilimumab Fab heavy chain, Ipilimumab Fab light chain | Authors: | Ramagopal, U.A, Liu, W, Garrett-Thomson, S.C, Yan, Q, Srinivasan, M, Wong, S.C, Bell, A, Mankikar, S, Rangan, V.S, Deshpande, S, Bonanno, J.B, Korman, A.J, Almo, S.C. | Deposit date: | 2016-10-27 | Release date: | 2017-05-10 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural basis for cancer immunotherapy by the first-in-class checkpoint inhibitor ipilimumab. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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4CL9
| N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH I-BET295 | Descriptor: | 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 4, propan-2-yl N-[(2S,4R)-1-ethanoyl-2-methyl-6-[4-[[8-(oxidanylamino)-8-oxidanylidene-octanoyl]amino]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate | Authors: | Chung, C, Atkinson, S. | Deposit date: | 2014-01-13 | Release date: | 2014-12-24 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | The Structure Based Design of Dual Hdac/Bet Inhibitors as Novel Epigenetic Probes. Medchemcomm, 5, 2014
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4CLB
| N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH IBET-295 | Descriptor: | 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 4, propan-2-yl N-[(2S,4R)-1-ethanoyl-2-methyl-6-[4-(methylaminomethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate | Authors: | Chung, C, Atkinson, S. | Deposit date: | 2014-01-13 | Release date: | 2014-12-24 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The Structure Based Design of Dual Hdac/Bet Inhibitors as Novel Epigenetic Probes. Medchemcomm, 5, 2014
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3RFN
| Epitope backbone grafting by computational design for improved presentation of linear epitopes on scaffold proteins | Descriptor: | BB_1wnu_001, ZINC ION | Authors: | Azoitei, M.L, Ban, Y.A, Julien, J.P, Bryson, S, Schroeter, A, Kalyuzhniy, O, Porter, J.R, Adachi, Y, Baker, D, Szabo, E, Pai, E.F, Schief, W.R. | Deposit date: | 2011-04-06 | Release date: | 2011-11-09 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Computational design of high-affinity epitope scaffolds by backbone grafting of a linear epitope. J.Mol.Biol., 415, 2012
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3FC6
| hRXRalpha & mLXRalpha with an indole Pharmacophore, SB786875 | Descriptor: | Nr1h3 protein, RETINOIC ACID, Retinoic acid receptor RXR-alpha, ... | Authors: | Washburn, D.G, Hoang, T.H, Campobasso, N, Smallwood, A, Parks, D.J, Webb, C.L, Frank, K, Nord, M, Duraiswami, C, Evans, C, Jaye, M, Thompson, S.K. | Deposit date: | 2008-11-21 | Release date: | 2009-02-10 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.063 Å) | Cite: | Synthesis and SAR of potent LXR agonists containing an indole pharmacophore. Bioorg.Med.Chem.Lett., 19, 2009
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4QHN
| I2 (unbound) from CH103 Lineage | Descriptor: | I2 heavy chain, I2 light chain | Authors: | Fera, D, Harrison, S.C. | Deposit date: | 2014-05-28 | Release date: | 2014-06-11 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Affinity maturation in an HIV broadly neutralizing B-cell lineage through reorientation of variable domains. Proc.Natl.Acad.Sci.USA, 111, 2014
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1EMT
| FAB ANTIBODY FRAGMENT OF AN C60 ANTIFULLERENE ANTIBODY | Descriptor: | IGG ANTIBODY (HEAVY CHAIN), IGG ANTIBODY (LIGHT CHAIN) | Authors: | Braden, B.C, Goldbaum, F.A, Chen, B.-X, Erlanger, B.F, Kirschner, A.N, Wilson, S.R. | Deposit date: | 2000-03-17 | Release date: | 2000-11-01 | Last modified: | 2017-10-04 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | X-ray crystal structure of an anti-Buckminsterfullerene antibody fab fragment: biomolecular recognition of C(60). Proc.Natl.Acad.Sci.USA, 97, 2000
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3RHU
| Epitope backbone grafting by computational design for improved presentation of linear epitopes on scaffold proteins | Descriptor: | SC_1wnu | Authors: | Azoitei, M.L, Ban, Y.A, Julien, J.P, Bryson, S, Schroeter, A, Kalyuzhniy, O, Porter, J.R, Adachi, Y, Baker, D, Szabo, E, Pai, E.F, Schief, W.R. | Deposit date: | 2011-04-12 | Release date: | 2011-11-09 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Computational design of high-affinity epitope scaffolds by backbone grafting of a linear epitope. J.Mol.Biol., 415, 2012
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4QHM
| I3.1 (unbound) from CH103 Lineage | Descriptor: | I2 light chain, I3 heavy chain | Authors: | Fera, D, Harrison, S.C. | Deposit date: | 2014-05-28 | Release date: | 2014-06-11 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.23 Å) | Cite: | Affinity maturation in an HIV broadly neutralizing B-cell lineage through reorientation of variable domains. Proc.Natl.Acad.Sci.USA, 111, 2014
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1DS3
| CRYSTAL STRUCTURE OF OMTKY3-CH2-ASP19I | Descriptor: | OVOMUCOID | Authors: | Bateman, K.S, Huang, K, Anderson, S, Lu, W, Qasim, M.A, Laskowski Jr, M, James, M.N.G. | Deposit date: | 2000-01-06 | Release date: | 2001-01-31 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Contribution of peptide bonds to inhibitor-protease binding: crystal structures of the turkey ovomucoid third domain backbone variants OMTKY3-Pro18I and OMTKY3-psi[COO]-Leu18I in complex with Streptomyces griseus proteinase B (SGPB) and the structure of the free inhibitor, OMTKY-3-psi[CH2NH2+]-Asp19I J.Mol.Biol., 305, 2001
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1U68
| DHNA 7,8 DIHYDRONEOPTERIN COMPLEX | Descriptor: | 2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)-PTERIDINONE, Dihydroneopterin aldolase | Authors: | Sanders, W.J, Nienaber, V.L, Lerner, C.G, McCall, J.O, Merrick, S.M, Swanson, S.J, Harlan, J.E, Stoll, V.S, Stamper, G.F, Betz, S.F, Condroski, K.R, Meadows, R.P, Severin, J.M, Walter, K.A, Magdalinos, P, Jakob, C.G, Wagner, R, Beutel, B.A. | Deposit date: | 2004-07-29 | Release date: | 2004-10-19 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of potent inhibitors of dihydroneopterin aldolase using CrystaLEAD high-throughput X-ray crystallographic screening and structure-directed lead optimization. J.MED.CHEM., 47, 2004
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4QHL
| I3.2 (unbound) from CH103 Lineage | Descriptor: | I3 heavy chain, UCA light chain | Authors: | Fera, D, Harrison, S.C. | Deposit date: | 2014-05-28 | Release date: | 2014-06-11 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.153 Å) | Cite: | Affinity maturation in an HIV broadly neutralizing B-cell lineage through reorientation of variable domains. Proc.Natl.Acad.Sci.USA, 111, 2014
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3IYJ
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1XZX
| Thyroxine-Thyroid Hormone Receptor Interactions | Descriptor: | 3,5,3'TRIIODOTHYRONINE, CACODYLATE ION, Thyroid hormone receptor beta-1 | Authors: | Sandler, B, Webb, P, Apriletti, J.W, Huber, B.R, Togashi, M, Cunha Lima, S.T, Juric, S, Nilsson, S, Wagner, R, Fletterick, R.J, Baxter, J.D. | Deposit date: | 2004-11-12 | Release date: | 2004-12-07 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Thyroxine-thyroid hormone receptor interactions. J.Biol.Chem., 279, 2004
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3OXH
| Mycobacterium tuberculosis kinase inhibitor homolog RV0577 | Descriptor: | CHLORIDE ION, PARA-MERCURY-BENZENESULFONIC ACID, RV0577 PROTEIN, ... | Authors: | Echols, N, Flynn, E.M, Stephenson, S, Ng, H.-L, Alber, T, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2010-09-21 | Release date: | 2011-10-19 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural and Biophysical Characterization of the Mycobacterium tuberculosis Protein Rv0577, a Protein Associated with Neutral Red Staining of Virulent Tuberculosis Strains and Homologue of the Streptomyces coelicolor Protein KbpA. Biochemistry, 2017
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4QPK
| 1.7 Angstrom Structure of a Bacterial Phosphotransferase | Descriptor: | GLYCEROL, PHOSPHATE ION, PHOSPHOTRANSFERASE, ... | Authors: | Willett, J.W, Crosson, S, Herrou, J. | Deposit date: | 2014-06-23 | Release date: | 2015-07-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Structural asymmetry in a conserved signaling system that regulates division, replication, and virulence of an intracellular pathogen. Proc.Natl.Acad.Sci.USA, 112, 2015
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1TS8
| Structure of the pR cis planar intermediate from time-resolved Laue crystallography | Descriptor: | 4'-HYDROXYCINNAMIC ACID, Photoactive yellow protein | Authors: | Ihee, H, Rajagopal, S, Srajer, V, Pahl, R, Anderson, S, Schmidt, M, Schotte, F, Anfinrud, P.A, Wulff, M, Moffat, K. | Deposit date: | 2004-06-21 | Release date: | 2005-07-05 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Visualizing reaction pathways in photoactive yellow protein from nanoseconds to seconds. Proc.Natl.Acad.Sci.Usa, 102, 2005
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1TVJ
| Solution Structure of chick cofilin | Descriptor: | Cofilin | Authors: | Gorbatyuk, V.Y, Nosworthy, N.J, Robson, S.A, Maciejewski, M.W, dos Remedios, C.G, King, G.F. | Deposit date: | 2004-06-29 | Release date: | 2005-09-20 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | NMR Study of the Molecular Basis for Phosphoinositide Regulation of the Cofilin-Actin Interactions. To be Published
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