5AQG
 
 | | Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues | | Descriptor: | (2R,3R,4S,5R)-2-(3-AMINO-5-METHYL-1,4,5,6,8-PENTAAZAACENAPHTHYLEN-1(5H)-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1, ... | | Authors: | Jones, A.M, Westwood, I.M, Osborne, J.D, Matthews, T.P, Cheeseman, M.D, Rowlands, M.G, Jeganathan, F, Burke, R, Lee, D, Kadi, N, Liu, M, Richards, M, McAndrew, C, Yahya, N, Dobson, S.E, Jones, K, Workman, P, Collins, I, van Montfort, R.L.M. | | Deposit date: | 2015-09-22 | | Release date: | 2016-10-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms.
Sci Rep, 6, 2016
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8UQY
 | | Round 18 Arylesterase Variant of Phosphotriesterase Bound to Europium(III) Measured at 9.5 keV | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, EUROPIUM (III) ION, ... | | Authors: | Breeze, C.W, Frkic, R.L, Campbell, E.C, Jackson, C.J. | | Deposit date: | 2023-10-25 | | Release date: | 2024-04-03 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Mononuclear binding and catalytic activity of europium(III) and gadolinium(III) at the active site of the model metalloenzyme phosphotriesterase.
Acta Crystallogr D Struct Biol, 80, 2024
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8U57
 | | PPARg LBD in complex with perfluorooctanoic acid (PFOA) | | Descriptor: | (4S,5S)-1,2-DITHIANE-4,5-DIOL, Peroxisome proliferator-activated receptor gamma, pentadecafluorooctanoic acid | | Authors: | Pederick, J.L, Frkic, R.L, McDougal, D.P, Bruning, J.B. | | Deposit date: | 2023-09-12 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A structural basis for the activation of peroxisome proliferator-activated receptor gamma (PPAR gamma ) by perfluorooctanoic acid (PFOA).
Chemosphere, 354, 2024
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5AP3
 | | Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance. | | Descriptor: | 1,2-ETHANEDIOL, 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 9-CYCLOPENTYL-2-[[2-METHOXY-4-[(1-METHYLPIPERIDIN-4-YL)OXY]-PHENYL]AMINO]-7-METHYL-7,9-DIHYDRO-8H-PURIN-8-ONE, ... | | Authors: | Gurden, M.D, Westwood, I.M, Faisal, A, Naud, S, Cheung, K.J, McAndrew, C, Wood, A, Schmitt, J, Boxall, K, Mak, G, Workman, P, Burke, R, Hoelder, S, Blagg, J, van Montfort, R.L.M, Linardopoulos, S. | | Deposit date: | 2015-09-14 | | Release date: | 2015-09-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Naturally Occurring Mutations in the Mps1 Gene Predispose Cells to Kinase Inhibitor Drug Resistance.
Cancer Res., 75, 2015
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8F9X
 | | Cyclase-PTE | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Ji, D, Frkic, R.L, Jackson, C.J. | | Deposit date: | 2022-11-24 | | Release date: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Cyclase-PTE
To Be Published
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8FR5
 | | Crystal structure of the Human Smacovirus 1 Rep domain | | Descriptor: | MANGANESE (II) ION, Rep, SODIUM ION | | Authors: | Limon, L.K, Shi, K, Dao, A, Rugloski, J, Tompkins, K.J, Aihara, H, Gordon, W.R, Evans IIII, R.L. | | Deposit date: | 2023-01-06 | | Release date: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | The crystal structure of the human smacovirus 1 Rep domain.
Acta Crystallogr.,Sect.F, 79, 2023
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8FRR
 | | Wild-type myocilin olfactomedin domain | | Descriptor: | CALCIUM ION, GLYCEROL, Myocilin, ... | | Authors: | Ma, M.T, Lieberman, R.L, Huard, D.J.E. | | Deposit date: | 2023-01-08 | | Release date: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Competition between inside-out unfolding and pathogenic aggregation in an amyloid-forming beta-propeller.
Nat Commun, 15, 2024
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8VRH
 | | E. coli peptidyl-prolyl cis-trans isomerase containing delta2-monofluoro-leucines | | Descriptor: | 1,2-ETHANEDIOL, 3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Frkic, R.L, Jackson, C.J. | | Deposit date: | 2024-01-22 | | Release date: | 2024-05-22 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Conformational Preferences of the Non-Canonical Amino Acids (2 S ,4 S )-5-Fluoroleucine, (2 S ,4 R )-5-Fluoroleucine, and 5,5'-Difluoroleucine in a Protein.
Biochemistry, 63, 2024
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8VRI
 | | E. coli peptidyl-prolyl cis-trans isomerase containing difluoro-leucines | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, NONAETHYLENE GLYCOL, ... | | Authors: | Frkic, R.L, Jackson, C.J. | | Deposit date: | 2024-01-22 | | Release date: | 2024-05-22 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Conformational Preferences of the Non-Canonical Amino Acids (2 S ,4 S )-5-Fluoroleucine, (2 S ,4 R )-5-Fluoroleucine, and 5,5'-Difluoroleucine in a Protein.
Biochemistry, 63, 2024
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8VJ7
 | | GluA2 bound to GYKI-52466 and Glutamate, Inhibited State 2 | | Descriptor: | 4-[(5S,8R)-8-methyl-6,7,8,9-tetrahydro-2H,5H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]aniline, GLUTAMIC ACID, Isoform Flip of Glutamate receptor 2 | | Authors: | Hale, W.D, Montano Romero, A, Huganir, R.L, Twomey, E.C. | | Deposit date: | 2024-01-05 | | Release date: | 2024-06-05 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (4.85 Å) | | Cite: | Allosteric competition and inhibition in AMPA receptors.
Nat.Struct.Mol.Biol., 2024
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8VJ6
 | | GluA2 bound to GYKI-52466 and Glutamate, Inhibited State 1 | | Descriptor: | 4-[(5S,8R)-8-methyl-6,7,8,9-tetrahydro-2H,5H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]aniline, Isoform Flip of Glutamate receptor 2 | | Authors: | Hale, W.D, Montano Romero, A, Huganir, R.L, Twomey, E.C. | | Deposit date: | 2024-01-05 | | Release date: | 2024-06-05 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Allosteric competition and inhibition in AMPA receptors.
Nat.Struct.Mol.Biol., 2024
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8GJV
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8GEL
 | | Cryo-EM structure of synthetic tetrameric building block sC4 | | Descriptor: | sC4 | | Authors: | Redler, R.L, Huddy, T.F, Hsia, Y, Baker, D, Ekiert, D, Bhabha, G. | | Deposit date: | 2023-03-07 | | Release date: | 2024-03-13 | | Last modified: | 2024-04-10 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Blueprinting extendable nanomaterials with standardized protein blocks.
Nature, 627, 2024
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8GLT
 | | Backbone model of de novo-designed chlorophyll-binding nanocage O32-15 | | Descriptor: | C2-chlorophyll-comp_O32-15_ctermHis, polyalanine model, C3-comp_O32-15 | | Authors: | Redler, R.L, Ennist, N.M, Wang, S, Baker, D, Ekiert, D.C, Bhabha, G. | | Deposit date: | 2023-03-23 | | Release date: | 2024-03-27 | | Last modified: | 2024-07-10 | | Method: | ELECTRON MICROSCOPY (6.5 Å) | | Cite: | De novo design of proteins housing excitonically coupled chlorophyll special pairs.
Nat.Chem.Biol., 20, 2024
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8W1N
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8W2W
 | | Structure of transthyretin synthetic mutation A120L | | Descriptor: | Transthyretin | | Authors: | Yang, K, Sun, X, Ferguson, J.A, Stanfield, R.L, Wright, P.E. | | Deposit date: | 2024-02-21 | | Release date: | 2024-02-28 | | Last modified: | 2024-08-28 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Mispacking of the F87 sidechain drives aggregation-promoting conformational fluctuations in the subunit interfaces of the transthyretin tetramer.
Protein Sci., 33, 2024
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8VRG
 | | E. coli peptidyl-prolyl cis-trans isomerase containing delta1-monofluoro-leucines | | Descriptor: | Peptidyl-prolyl cis-trans isomerase B | | Authors: | Frkic, R.L, Jackson, C.J. | | Deposit date: | 2024-01-22 | | Release date: | 2024-05-22 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Conformational Preferences of the Non-Canonical Amino Acids (2 S ,4 S )-5-Fluoroleucine, (2 S ,4 R )-5-Fluoroleucine, and 5,5'-Difluoroleucine in a Protein.
Biochemistry, 63, 2024
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1LMK
 | | THE STRUCTURE OF A BIVALENT DIABODY | | Descriptor: | ANTI-PHOSPHATIDYLINOSITOL SPECIFIC PHOSPHOLIPASE C DIABODY | | Authors: | Williams, R.L. | | Deposit date: | 1994-08-29 | | Release date: | 1995-03-31 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structure of a diabody, a bivalent antibody fragment.
Structure, 2, 1994
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1GJB
 | | ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SITES OF SER190 TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS | | Descriptor: | 2-(2-HYDROXY-BIPHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE, CITRIC ACID, UROKINASE-TYPE PLASMINOGEN ACTIVATOR | | Authors: | Katz, B.A, Sprengeler, P.A, Luong, C, Verner, E, Spencer, J.R, Breitenbucher, J.G, Hui, H, McGee, D, Allen, D, Martelli, A, Mackman, R.L. | | Deposit date: | 2001-04-27 | | Release date: | 2002-04-27 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Engineering inhibitors highly selective for the S1 sites of Ser190 trypsin-like serine protease drug targets.
Chem.Biol., 8, 2001
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1AZC
 | | STRUCTURE OF APO-AZURIN FROM ALCALIGENES DENITRIFICANS AT 1.8 ANGSTROMS RESOLUTION | | Descriptor: | AZURIN, COPPER (II) ION, SULFATE ION | | Authors: | Baker, E.N, Shepard, W.E.B, Kingston, R.L. | | Deposit date: | 1992-12-16 | | Release date: | 1993-10-31 | | Last modified: | 2017-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure of apo-azurin from Alcaligenes denitrificans at 1.8 A resolution.
Acta Crystallogr.,Sect.D, 49, 1993
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1FW3
 | | OUTER MEMBRANE PHOSPHOLIPASE A FROM ESCHERICHIA COLI | | Descriptor: | OUTER MEMBRANE PHOSPHOLIPASE A | | Authors: | Snijder, H.J, Kingma, R.L, Kalk, K.H, Dekker, N, Egmond, M.R, Dijkstra, B.W. | | Deposit date: | 2000-09-21 | | Release date: | 2001-06-01 | | Last modified: | 2022-12-21 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural investigations of calcium binding and its role in activity and activation of outer membrane phospholipase A from Escherichia coli.
J.Mol.Biol., 309, 2001
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1BD9
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1BEH
 | | HUMAN PHOSPHATIDYLETHANOLAMINE BINDING PROTEIN IN COMPLEX WITH CACODYLATE | | Descriptor: | CACODYLATE ION, PHOSPHATIDYLETHANOLAMINE BINDING PROTEIN | | Authors: | Banfield, M.J, Barker, J.J, Perry, A, Brady, R.L. | | Deposit date: | 1998-05-14 | | Release date: | 1998-09-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Function from structure? The crystal structure of human phosphatidylethanolamine-binding protein suggests a role in membrane signal transduction.
Structure, 6, 1998
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1BGO
 | | CRYSTAL STRUCTURE OF CYSTEINE PROTEASE HUMAN CATHEPSIN K IN COMPLEX WITH A COVALENT PEPTIDOMIMETIC INHIBITOR | | Descriptor: | 1-[2-(3-BIPHENYL)-4-METHYLVALERYL)]AMINO-3-(2-PYRIDYLSULFONYL)AMINO-2-PROPANONE, CATHEPSIN K | | Authors: | Desjarlais, R.L, Yamashita, D.S, Oh, H.-J, Bondinell, W.E, Uzinskas, I.N, Erhard, K.F, Allen, A.C, Haltiwanger, R.C, Zhao, B, Smith, W.W, Abdel-Meguid, S.S, D'Alessio, K, Janson, C.A, Mcqueney, M.S, Tomaszek, T.A, Levy, M.A, Veber, D.F. | | Deposit date: | 1998-05-29 | | Release date: | 1999-06-08 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Use of X-Ray Co-Crystal Structures and Molecular Modeling to Design Potent and Selective Non-Peptide Inhibitors of Cathepsin K
J.Am.Chem.Soc., 120, 1998
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1HYO
 | | CRYSTAL STRUCTURE OF FUMARYLACETOACETATE HYDROLASE COMPLEXED WITH 4-(HYDROXYMETHYLPHOSPHINOYL)-3-OXO-BUTANOIC ACID | | Descriptor: | 4-[HYDROXY-[METHYL-PHOSPHINOYL]]-3-OXO-BUTANOIC ACID, ACETATE ION, CALCIUM ION, ... | | Authors: | Bateman, R.L, Bhanumoorthy, P, Witte, J.F, McClard, R.W, Grompe, M, Timm, D.E. | | Deposit date: | 2001-01-21 | | Release date: | 2001-02-14 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Mechanistic inferences from the crystal structure of fumarylacetoacetate hydrolase with a bound phosphorus-based inhibitor.
J.Biol.Chem., 276, 2001
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