8BOC
| Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 19 | Descriptor: | Ephrin type-A receptor 2, ~{N}-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide | Authors: | Linhard, V, Witt, K, Gande, S, Wollenhaupt, J, Lennartz, F, Weiss, M.S, Schwalbe, H. | Deposit date: | 2022-11-15 | Release date: | 2023-11-29 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Optimization of the Lead Compound NVP-BHG712 as a Colorectal Cancer Inhibitor. Chemistry, 29, 2023
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2Y9R
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8T5X
| Probing the dissociation pathway of a kinetically labile transthyretin mutant (A25T) | Descriptor: | Transthyretin | Authors: | Ferguson, J.A, Sun, X, Leach, B.I, Stanfield, R.L, Dyson, H.J, Wright, P.E. | Deposit date: | 2023-06-14 | Release date: | 2023-08-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Probing the Dissociation Pathway of a Kinetically Labile Transthyretin Mutant. J.Am.Chem.Soc., 146, 2024
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6NCN
| Fragment-based Discovery of an apoE4 Stabilizer | Descriptor: | 1-(3-chlorophenyl)cyclobutane-1-carboximidamide, Apolipoprotein E | Authors: | Jakob, C.G, Qiu, W. | Deposit date: | 2018-12-11 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Fragment-Based Discovery of an Apolipoprotein E4 (apoE4) Stabilizer. J.Med.Chem., 62, 2019
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6NCO
| Fragment-based Discovery of an apoE4 Stabilizer | Descriptor: | 1-[5-chloro-4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]cyclobutane-1-carboximidamide, Apolipoprotein E | Authors: | Jakob, C.G, Qiu, W. | Deposit date: | 2018-12-11 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.707 Å) | Cite: | Fragment-Based Discovery of an Apolipoprotein E4 (apoE4) Stabilizer. J.Med.Chem., 62, 2019
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6NIW
| Crystal structure of P[6] rotavirus | Descriptor: | DI(HYDROXYETHYL)ETHER, Protease-sensitive outer capsid protein | Authors: | Xu, S, Liu, Y, Lakamp, L, Ahmed, L, Jiang, X, Kennedy, M.A. | Deposit date: | 2019-01-01 | Release date: | 2020-01-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Molecular basis of P[II] major human rotavirus VP8* domain recognition of histo-blood group antigens. Plos Pathog., 16, 2020
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6OAI
| Crystal structure of P[6] rotavirus vp8* complexed with LNFPI | Descriptor: | Protease-sensitive outer capsid protein, alpha-L-fucopyranose-(1-2)-beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | Authors: | Xu, S, Liu, Y, Jiang, X, Kennedy, M.A. | Deposit date: | 2019-03-16 | Release date: | 2020-03-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Molecular basis of P[II] major human rotavirus VP8* domain recognition of histo-blood group antigens. Plos Pathog., 16, 2020
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3ZRZ
| Crystal structure of the second and third fibronectin F1 modules in complex with a fragment of Streptococcus pyogenes SfbI-5 | Descriptor: | FIBRONECTIN, FIBRONECTIN-BINDING PROTEIN, GLYCEROL, ... | Authors: | Norris, N.C, Bingham, R.J, Potts, J.R. | Deposit date: | 2011-06-21 | Release date: | 2011-09-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural and Functional Analysis of the Tandem Beta-Zipper Interaction of a Streptococcal Protein with Human Fibronectin. J.Biol.Chem., 286, 2011
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4PGK
| Insights into Substrate and Metal Binding from the Crystal Structure of Cyanobacterial Aldehyde Deformylating Oxygenase with Substrate Bound | Descriptor: | 11-[2-(2-ethoxyethoxy)ethoxy]undecanal, Aldehyde decarbonylase, FE (III) ION | Authors: | Buer, B.C, Paul, B, Das, D, Stuckey, J.A, Marsh, E.N.G. | Deposit date: | 2014-05-02 | Release date: | 2014-12-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Insights into substrate and metal binding from the crystal structure of cyanobacterial aldehyde deformylating oxygenase with substrate bound. Acs Chem.Biol., 9, 2014
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4ZL9
| Crystal structure of Pseudomonas aeruginosa DsbA E82I: Crystal III | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, TETRAETHYLENE GLYCOL, ... | Authors: | McMahon, R.M, Martin, J.L. | Deposit date: | 2015-05-01 | Release date: | 2015-12-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Sent packing: protein engineering generates a new crystal form of Pseudomonas aeruginosa DsbA1 with increased catalytic surface accessibility. Acta Crystallogr. D Biol. Crystallogr., 71, 2015
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4ZPG
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4PE0
| Crystal Structure of Calcium-loaded S100B bound to SBi4434 | Descriptor: | 2-[(2-hydroxyethyl)sulfanyl]naphthalene-1,4-dione, CALCIUM ION, Protein S100-B | Authors: | Cavalier, M.C, Pierce, P.D, Wilder, P.T, Neau, D, Toth, E.A, Weber, D.J. | Deposit date: | 2014-04-22 | Release date: | 2014-11-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Covalent Small Molecule Inhibitors of Ca(2+)-Bound S100B. Biochemistry, 53, 2014
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5A4E
| DYRK1A in complex with methoxy benzothiazole fragment | Descriptor: | DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A, N-(5-methoxy-1,3-benzothiazol-2-yl)ethanamide | Authors: | Rothweiler, U. | Deposit date: | 2015-06-08 | Release date: | 2016-06-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules J.Med.Chem., 59, 2016
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4PIT
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4ZU5
| Crystal structure of the QdtA 3,4-Ketoisomerase from Thermoanaerobacterium thermosaccharolyticum, apo form | Descriptor: | (2S)-1-[3-{[(2R)-2-hydroxypropyl]oxy}-2,2-bis({[(2R)-2-hydroxypropyl]oxy}methyl)propoxy]propan-2-ol, QdtA, THYMIDINE | Authors: | Thoden, J.B, Vinogradov, E, Gilbert, M, Salinger, A.J, Holden, H.M. | Deposit date: | 2015-05-15 | Release date: | 2016-03-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Bacterial Sugar 3,4-Ketoisomerases: Structural Insight into Product Stereochemistry. Biochemistry, 54, 2015
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5AAY
| TBK1 recruitment to cytosol-invading Salmonella induces anti- bacterial autophagy | Descriptor: | NF-KAPPA-B ESSENTIAL MODULATOR, ZINC ION | Authors: | Thurston, T.l, Allen, M.D, Ravenhill, B, Karpiyevitch, M, Bloor, S, Kaul, A, Matthews, S, Komander, D, Holden, D, Bycroft, M, Randow, F. | Deposit date: | 2015-07-31 | Release date: | 2016-07-13 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Recruitment of Tbk1 to Cytosol-Invading Salmonella Induces Wipi2-Dependent Antibacterial Autophagy. Embo J., 35, 2016
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7ND1
| First-in-class small molecule inhibitors of Polycomb Repressive Complex 1 (PRC1) RING domain | Descriptor: | 3-(2-chlorophenyl)-4-ethyl-5-(1~{H}-indol-4-yl)-1~{H}-pyrrole-2-carboxylic acid, E3 ubiquitin-protein ligase RING2, Polycomb complex protein BMI-1, ... | Authors: | Cierpicki, T, Lund, G, Jaremko, L. | Deposit date: | 2021-01-29 | Release date: | 2021-06-16 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Small-molecule inhibitors targeting Polycomb repressive complex 1 RING domain. Nat.Chem.Biol., 17, 2021
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7N6M
| Crystal structure of the substrate-binding domain of E. coli DnaK in complex with the peptide RQKPLLGLSR | Descriptor: | Alkaline phosphatase peptide, Chaperone protein DnaK, SULFATE ION | Authors: | Jansen, R.M, Ozden, C, Gierasch, L.M, Garman, S.C. | Deposit date: | 2021-06-08 | Release date: | 2021-06-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Selective promiscuity in the binding of E. coli Hsp70 to an unfolded protein. Proc.Natl.Acad.Sci.USA, 118, 2021
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7N6K
| Crystal structure of the substrate-binding domain of E. coli DnaK in complex with the peptide RALALLPLSR | Descriptor: | Alkaline phosphatase peptide, Chaperone protein DnaK, SULFATE ION | Authors: | Jansen, R.M, Ozden, C, Gierasch, L.M, Garman, S.C. | Deposit date: | 2021-06-08 | Release date: | 2021-06-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Selective promiscuity in the binding of E. coli Hsp70 to an unfolded protein. Proc.Natl.Acad.Sci.USA, 118, 2021
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7N6J
| Crystal structure of the substrate-binding domain of E. coli DnaK in complex with the peptide RKQSTIALALLPLLFTPRR | Descriptor: | Alkaline phosphatase peptide, Chaperone protein DnaK, SULFATE ION | Authors: | Jansen, R.M, Ozden, C, Gierasch, L.M, Garman, S.C. | Deposit date: | 2021-06-08 | Release date: | 2021-06-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Selective promiscuity in the binding of E. coli Hsp70 to an unfolded protein. Proc.Natl.Acad.Sci.USA, 118, 2021
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7N6L
| Crystal structure of the substrate-binding domain of E. coli DnaK in complex with the peptide EANQQKPLLGLFADG | Descriptor: | Alkaline phosphatase peptide, Chaperone protein DnaK, GLYCEROL, ... | Authors: | Jansen, R.M, Ozden, C, Gierasch, L.M, Garman, S.C. | Deposit date: | 2021-06-08 | Release date: | 2021-06-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Selective promiscuity in the binding of E. coli Hsp70 to an unfolded protein. Proc.Natl.Acad.Sci.USA, 118, 2021
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4P74
| PheRS in complex with compound 3a | Descriptor: | N-[(3S)-1,1-dioxidotetrahydrothiophen-3-yl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide, Phenylalanine--tRNA ligase alpha subunit, Phenylalanine--tRNA ligase beta subunit | Authors: | Ferguson, A.D. | Deposit date: | 2014-03-25 | Release date: | 2014-06-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | The role of a novel auxiliary pocket in bacterial phenylalanyl-tRNA synthetase druggability. J.Biol.Chem., 289, 2014
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4P71
| Apo PheRS from P. aeuriginosa | Descriptor: | Phenylalanine--tRNA ligase alpha subunit, Phenylalanine--tRNA ligase beta subunit | Authors: | Ferguson, A.D. | Deposit date: | 2014-03-25 | Release date: | 2014-06-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | The role of a novel auxiliary pocket in bacterial phenylalanyl-tRNA synthetase druggability. J.Biol.Chem., 289, 2014
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4PG1
| Insights into Substrate and Metal Binding from the Crystal Structure of Cyanobacterial Aldehyde Deformylating Oxygenase with Substrate Bound | Descriptor: | (1S,2S)-2-nonylcyclopropanecarboxylic acid, Aldehyde decarbonylase, DIMETHYL SULFOXIDE, ... | Authors: | Buer, B.C, Paul, B, Das, D, Stuckey, J.A, Marsh, E.N.G. | Deposit date: | 2014-05-01 | Release date: | 2014-11-19 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Insights into substrate and metal binding from the crystal structure of cyanobacterial aldehyde deformylating oxygenase with substrate bound. Acs Chem.Biol., 9, 2014
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4PGI
| Insights into Substrate and Metal Binding from the Crystal Structure of Cyanobacterial Aldehyde Deformylating Oxygenase with Substrate Analogs Bound | Descriptor: | 1,2-ETHANEDIOL, 11-[2-(2-ethoxyethoxy)ethoxy]undecanal, Aldehyde decarbonylase, ... | Authors: | Buer, B.C, Paul, B, Das, D, Stuckey, J.A, Marsh, E.N.G. | Deposit date: | 2014-05-02 | Release date: | 2015-02-11 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Insights into substrate and metal binding from the crystal structure of cyanobacterial aldehyde deformylating oxygenase with substrate bound. Acs Chem.Biol., 9, 2014
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