1L8S
 
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8BPJ
 | | X-ray structure of the adduct formed upon reaction of Lysozyme with [Ru2Cl(D-p-FPhF)(O2CCH3)3] (Structure 1) | | Descriptor: | 9,11-bis(4-fluorophenyl)-3,7-dimethyl-2,4,6,8-tetraoxa-9,11-diaza-1$l^{4},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undecane, Lysozyme, NITRATE ION, ... | | Authors: | Teran, A, Merlino, A, Ferraro, G. | | Deposit date: | 2023-01-17 | | Release date: | 2023-06-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Effect of Equatorial Ligand Substitution on the Reactivity with Proteins of Paddlewheel Diruthenium Complexes: Structural Studies.
Inorg.Chem., 62, 2023
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8BPU
 | | X-ray structure of the adduct formed upon reaction of Lysozyme with [Ru2Cl(D-p-FPhF)(O2CCH3)3] (Structure 2) | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 9,11-bis(4-fluorophenyl)-2,4,6,8-tetraoxa-9,11-diaza-1$l^{4},5$l^{4}-diruthenatricyclo[3.3.3.0^{1,5}]undecane, Lysozyme, ... | | Authors: | Teran, A, Merlino, A, Ferraro, G. | | Deposit date: | 2022-11-17 | | Release date: | 2023-06-28 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Effect of Equatorial Ligand Substitution on the Reactivity with Proteins of Paddlewheel Diruthenium Complexes: Structural Studies.
Inorg.Chem., 62, 2023
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8BQM
 | | X-ray structure of the adduct formed upon reaction of Lysozyme with [Ru2Cl(D-p-FPhF)(O2CCH3)3] (Structure 4) | | Descriptor: | ACETATE ION, CHLORIDE ION, Lysozyme, ... | | Authors: | Teran, A, Merlino, A, Ferraro, G. | | Deposit date: | 2022-11-21 | | Release date: | 2023-06-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.17 Å) | | Cite: | Effect of Equatorial Ligand Substitution on the Reactivity with Proteins of Paddlewheel Diruthenium Complexes: Structural Studies.
Inorg.Chem., 62, 2023
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8PBH
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8TKZ
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8TKB
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1LZ9
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7RSJ
 | | Structure of the VPS34 kinase domain with compound 14 | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, N-{4-[(7R,8R)-4-oxo-7-(propan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]pyridin-2-yl}cyclopropanecarboxamide, ... | | Authors: | Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M. | | Deposit date: | 2021-08-11 | | Release date: | 2021-11-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.881 Å) | | Cite: | Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors.
J.Med.Chem., 65, 2022
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8BFD
 | | Racemic structure of PK-7 (310HD-U2U5) | | Descriptor: | 310HD-U2U5, D-310HD-U2U5, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Kumar, P, Paterson, N.G, Woolfson, D.N. | | Deposit date: | 2022-10-25 | | Release date: | 2022-11-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | De novo design of discrete, stable 3 10 -helix peptide assemblies.
Nature, 607, 2022
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6BHY
 | | Mouse Immunoglobulin G 2c Fc fragment with single GlcNAc | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Igh protein, SODIUM ION | | Authors: | Falconer, D, Barb, A. | | Deposit date: | 2017-10-31 | | Release date: | 2018-02-14 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Mouse IgG2c Fc loop residues promote greater receptor-binding affinity than mouse IgG2b or human IgG1.
PLoS ONE, 13, 2018
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8PKW
 | | Kelch domain of KEAP1 in complex with a ortho-dimethylbenzene linked cyclic peptide 5 (ortho-WRCDPETaEC). | | Descriptor: | (2-methylphenyl)methanol, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Braun, M.B, Bischof, L, Hartmann, M.D. | | Deposit date: | 2023-06-27 | | Release date: | 2023-11-15 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Computational Prediction of Cyclic Peptide Structural Ensembles and Application to the Design of Keap1 Binders.
J.Chem.Inf.Model., 63, 2023
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1MAU
 | | Crystal structure of Tryptophanyl-tRNA Synthetase Complexed with ATP and Tryptophanamide in a Pre-Transition state Conformation | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CITRIC ACID, GLYCEROL, ... | | Authors: | Retailleau, P, Huang, X, Yin, Y, Hu, M, Weinreb, V, Vachette, P, Vonrhein, C, Bricogne, G, Roversi, P, Ilyin, V, Carter Jr, C.W. | | Deposit date: | 2002-08-02 | | Release date: | 2003-01-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Interconversion of ATP binding and conformational free energies by tryptophanyl-tRNA synthetase: structures of ATP bound to open and closed, pre-transition-state conformations.
J.Mol.Biol., 325, 2003
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8PZ0
 | | Intracellular leucine aminopeptidase of Pseudomonas aeruginosa PA14. | | Descriptor: | 1,2-ETHANEDIOL, BICARBONATE ION, CHLORIDE ION, ... | | Authors: | Simpson, M.C, Czekster, C.M, Harding, C.J. | | Deposit date: | 2023-07-26 | | Release date: | 2023-11-15 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Unveiling the Catalytic Mechanism of a Processive Metalloaminopeptidase.
Biochemistry, 62, 2023
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8B3T
 | | Hen Egg White Lysozyme 4s in situ crystallization | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | | Authors: | Henkel, A, Galchenkova, M, Yefanov, O, Hakanpaeae, J, Chapman, H.N, Oberthuer, D. | | Deposit date: | 2022-09-16 | | Release date: | 2022-11-30 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | JINXED: just in time crystallization for easy structure determination of biological macromolecules.
Iucrj, 10, 2023
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8B3U
 | | Hen Egg White Lysozyme 6s in situ crystallization | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | | Authors: | Henkel, A, Galchenkova, M, Yefanov, O, Hakanpaeae, J, Chapman, H.N, Oberthuer, D. | | Deposit date: | 2022-09-16 | | Release date: | 2022-11-30 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | JINXED: just in time crystallization for easy structure determination of biological macromolecules.
Iucrj, 10, 2023
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8PKX
 | | Kelch domain of KEAP1 in complex with a ortho-dimethylbenzene linked cyclic peptide 11 (ortho-WRCNPETaEC). | | Descriptor: | (2-methylphenyl)methanol, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Braun, M.B, Bischof, L, Hartmann, M.D. | | Deposit date: | 2023-06-27 | | Release date: | 2023-11-15 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Computational Prediction of Cyclic Peptide Structural Ensembles and Application to the Design of Keap1 Binders.
J.Chem.Inf.Model., 63, 2023
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8PKV
 | | Kelch domain of KEAP1 in complex with a ortho-dimethylbenzene linked cyclic peptide 4 (ortho-WRCDEETGEC). | | Descriptor: | (2-methylphenyl)methanol, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Braun, M.B, Bischof, L, Hartmann, M.D. | | Deposit date: | 2023-06-27 | | Release date: | 2023-11-15 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Computational Prediction of Cyclic Peptide Structural Ensembles and Application to the Design of Keap1 Binders.
J.Chem.Inf.Model., 63, 2023
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8B3V
 | | Hen Egg White Lysozyme 8s in situ crystallization | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | | Authors: | Henkel, A, Galchenkova, M, Yefanov, O, Hakanpaeae, J, Chapman, H.N, Oberthuer, D. | | Deposit date: | 2022-09-16 | | Release date: | 2022-11-30 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | JINXED: just in time crystallization for easy structure determination of biological macromolecules.
Iucrj, 10, 2023
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8TX0
 | | IRAK4 in complex with compound | | Descriptor: | 1,2-ETHANEDIOL, Interleukin-1 receptor-associated kinase 4, SODIUM ION, ... | | Authors: | Metrick, C.M, Chodaparambil, J.V. | | Deposit date: | 2023-08-21 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of BIO-8169─A Highly Potent, Selective, and Brain-Penetrant IRAK4 Inhibitor for the Treatment of Neuroinflammation.
J.Med.Chem., 67, 2024
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8QOP
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6C01
 | | Human ectonucleotide pyrophosphatase / phosphodiesterase 3 (ENPP3, NPP3, CD203c) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Gorelik, A, Randriamihaja, A, Illes, K, Nagar, B. | | Deposit date: | 2017-12-27 | | Release date: | 2018-05-02 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis for nucleotide recognition by the ectoenzyme CD203c.
FEBS J., 285, 2018
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6C1E
 | | NavAb NormoPP mutant | | Descriptor: | (3ALPHA,5ALPHA,7ALPHA,8ALPHA,12ALPHA,14BETA,17ALPHA)-3,7,12-TRIHYDROXYCHOL-1-EN-24-AMIDE, 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 5-BETA-24-NOR-CHOLANE-3(ALPHA),7(ALPHA),12(ALPHA)-TRIOL, ... | | Authors: | Catterall, W.A, Zheng, N, Jiang, D, Gamal El-Din, T.M. | | Deposit date: | 2018-01-04 | | Release date: | 2018-05-16 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | Structural basis for gating pore current in periodic paralysis.
Nature, 557, 2018
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8U41
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8QNF
 | | Crystal structure of the Condensation domain TomBC from the Tomaymycin non-ribosomal peptide synthetase | | Descriptor: | Condensation domain TomBC from the Tomaymycin non-ribosomal peptide synthetase, FORMIC ACID, GLYCEROL, ... | | Authors: | Karanth, M, Schmelz, S, Kirkpatrick, J, Krausze, J, Scrima, A, Carlomagno, T. | | Deposit date: | 2023-09-26 | | Release date: | 2024-06-26 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | The specificity of intermodular recognition in a prototypical nonribosomal peptide synthetase depends on an adaptor domain.
Sci Adv, 10, 2024
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