6F3G
| IRAK4 IN COMPLEX WITH inhibitor | Descriptor: | Interleukin-1 receptor-associated kinase 4, SULFATE ION, ~{N}4,~{N}4-dimethyl-~{N}1-(5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-yl)cyclohexane-1,4-diamine | Authors: | Xue, Y, Degorce, S.L, Robb, G.R, Ferguson, A.D. | Deposit date: | 2017-11-28 | Release date: | 2018-05-23 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Optimization of permeability in a series of pyrrolotriazine inhibitors of IRAK4. Bioorg. Med. Chem., 26, 2018
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7PE6
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8QBC
| Reactive amide intermediate in sperm whale myoglobin mutant H64V V68A | Descriptor: | ACETATE ION, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Tinzl, M, Mittl, P.R.E, Hilvert, D. | Deposit date: | 2023-08-24 | Release date: | 2023-12-13 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | Myoglobin-Catalyzed Azide Reduction Proceeds via an Anionic Metal Amide Intermediate. J.Am.Chem.Soc., 146, 2024
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6IZ5
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6BDL
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5EVB
| Crystal structure of the metallo-beta-lactamase L1 in complex with the bisthiazolidine inhibitor D-CS319 | Descriptor: | (3S,5S,7aR)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid, Metallo-beta-lactamase L1, SULFATE ION, ... | Authors: | Hinchliffe, P, Spencer, J. | Deposit date: | 2015-11-19 | Release date: | 2016-06-01 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.841 Å) | Cite: | Cross-class metallo-beta-lactamase inhibition by bisthiazolidines reveals multiple binding modes. Proc.Natl.Acad.Sci.USA, 113, 2016
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6F30
| Crystal structure of ectonucleotide phosphodiesterase/pyrophosphatase-3 (NPP3) in complex with UDPGlcNAc | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Dohler, C, Zebisch, M, Strater, N. | Deposit date: | 2017-11-27 | Release date: | 2018-08-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure and substrate binding mode of ectonucleotide phosphodiesterase/pyrophosphatase-3 (NPP3). Sci Rep, 8, 2018
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8QEF
| A carbohydrate esterase family 15 (CE15) glucuronoyl esterase from Phocaeicola ATCC 8482 bound to novel ligand. | Descriptor: | 1,2-ETHANEDIOL, Putative acetyl xylan esterase, beta-D-galactopyranuronic acid | Authors: | Banerjee, S, Poulsen, J.N, Mazurkewich, S, Seveso, A, Larsbrink, J, Lo Leggio, L. | Deposit date: | 2023-08-31 | Release date: | 2023-12-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Polysaccharide utilization loci from Bacteroidota encode CE15 enzymes with possible roles in cleaving pectin-lignin bonds. Appl.Environ.Microbiol., 90, 2024
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6B8O
| WT Ig-like V Domain with Phosphatidylserine | Descriptor: | 1,2-DICAPROYL-SN-PHOSPHATIDYL-L-SERINE, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Sudom, A, Wang, Z. | Deposit date: | 2017-10-09 | Release date: | 2018-06-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Molecular basis for the loss-of-function effects of the Alzheimer's disease-associated R47H variant of the immune receptor TREM2. J. Biol. Chem., 293, 2018
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6IZW
| Myxococcus xanthus MglA bound to GTP-gamma-S and MglB | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, Gliding motility protein MglB, MAGNESIUM ION, ... | Authors: | Baranwal, J, Gayathri, P. | Deposit date: | 2018-12-20 | Release date: | 2019-10-16 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Allosteric regulation of a prokaryotic small Ras-like GTPase contributes to cell polarity oscillations in bacterial motility. Plos Biol., 17, 2019
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8QBA
| Sperm whale myoblogin mutant H64V V68A in complex with glycine ethyl ester | Descriptor: | ACETATE ION, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Tinzl, M, Mittl, P.R.E, Hilvert, D. | Deposit date: | 2023-08-24 | Release date: | 2023-12-13 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Myoglobin-Catalyzed Azide Reduction Proceeds via an Anionic Metal Amide Intermediate. J.Am.Chem.Soc., 146, 2024
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5TQN
| Lipoxygenase-1 (soybean) L546A mutant at 293K | Descriptor: | FE (II) ION, Seed linoleate 13S-lipoxygenase-1 | Authors: | Poss, E.M, Fraser, J.S, Gee, C. | Deposit date: | 2016-10-24 | Release date: | 2017-11-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Biophysical Characterization of a Disabled Double Mutant of Soybean Lipoxygenase: The "Undoing" of Precise Substrate Positioning Relative to Metal Cofactor and an Identified Dynamical Network. J.Am.Chem.Soc., 141, 2019
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7Q28
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7ZY2
| Crystal structure of compound 7 bound to CK2alpha | Descriptor: | 5-bromanyl-1~{H}-indole, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Brear, P, Fusco, C, Atkinson, E, Rossmann, M, Francis, N, Iegre, J, Hyvonen, M, Spring, D. | Deposit date: | 2022-05-23 | Release date: | 2022-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action. Rsc Med Chem, 13, 2022
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8QCL
| A carbohydrate esterase family 15 (CE15) glucuronoyl esterase from Phocaeicola vulgatus ATCC 8482 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Banerjee, S, Poulsen, J.N, Mazurkewich, S, Seveso, A, Larsbrink, J, Lo Leggio, L. | Deposit date: | 2023-08-27 | Release date: | 2023-12-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Polysaccharide utilization loci from Bacteroidota encode CE15 enzymes with possible roles in cleaving pectin-lignin bonds. Appl.Environ.Microbiol., 90, 2024
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5F39
| Crystal structure of human KDM4A in complex with compound 37 | Descriptor: | 8-(1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, Lysine-specific demethylase 4A, ... | Authors: | Le Bihan, Y.-V, Dempster, S, Westwood, I.M, van Montfort, R.L.M. | Deposit date: | 2015-12-02 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | 8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors. J.Med.Chem., 59, 2016
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6PQC
| Structure of cefotaxime-CDD-1 beta-lactamase complex | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Beta-lactamase, ... | Authors: | Smith, C.A, Vakulenko, S.B. | Deposit date: | 2019-07-09 | Release date: | 2019-10-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The crystal structures of CDD-1, the intrinsic class D beta-lactamase from the pathogenic Gram-positive bacterium Clostridioides difficile, and its complex with cefotaxime. J.Struct.Biol., 208, 2019
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8QF8
| GH146 beta-L-arabinofuranosidase from Bacteroides thetaioatomicron in complex with beta-l-arabinofurano cyclophellitol aziridine | Descriptor: | (1~{S},2~{S},3~{S},4~{R})-4-azanyl-3-(hydroxymethyl)cyclopentane-1,2-diol, (1~{S},2~{S},3~{S},4~{S},5~{S})-4-(hydroxymethyl)-6-azabicyclo[3.1.0]hexane-2,3-diol, Glycosyl hydrolase, ... | Authors: | Borlandelli, V, Offen, W, Moroz, O.V, Nin-Hill, A, McGregor, N, Binkhorst, L, Armstrong, Z, Ishiwata, A, Artola, M, Rovira, C, Davies, G.J, Overkleeft, H. | Deposit date: | 2023-09-04 | Release date: | 2023-12-13 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | beta-l- Arabino furano-cyclitol Aziridines Are Covalent Broad-Spectrum Inhibitors and Activity-Based Probes for Retaining beta-l-Arabinofuranosidases. Acs Chem.Biol., 18, 2023
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7ZY5
| Crystal structure of compound 2 bound to CK2alpha | Descriptor: | 1-NAPHTHOL, ACETATE ION, Casein kinase II subunit alpha | Authors: | Brear, P, Fusco, C, Atkinson, E, Rossmann, M, Francis, N, Iegre, J, Hyvonen, M, Spring, D. | Deposit date: | 2022-05-23 | Release date: | 2022-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | A fragment-based approach leading to the discovery of inhibitors of CK2 alpha with a novel mechanism of action. Rsc Med Chem, 13, 2022
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7ZGV
| Serratia NucC bound to cA3 | Descriptor: | ACETATE ION, CALCIUM ION, RNA (5'-R(P*AP*AP*A)-3'), ... | Authors: | Garcia-Doval, C, Mayo-Munoz, D, Smith, L.M, Fineran, P.C. | Deposit date: | 2022-04-04 | Release date: | 2022-10-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Type III CRISPR-Cas provides resistance against nucleus-forming jumbo phages via abortive infection. Mol.Cell, 82, 2022
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7Q26
| Crystal structure of Angiotensin-1 converting enzyme N-domain in complex with dual ACE/NEP inhibitor AD013 | Descriptor: | (2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]ethanoyl]pyrrolidine-2-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Cozier, G.E, Acharya, K.R. | Deposit date: | 2021-10-23 | Release date: | 2022-02-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Probing the Requirements for Dual Angiotensin-Converting Enzyme C-Domain Selective/Neprilysin Inhibition. J.Med.Chem., 65, 2022
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6IXQ
| Structure of Myo2-GTD in complex with Smy1 | Descriptor: | Kinesin-related protein SMY1, Myosin-2 | Authors: | Tang, K, Wei, Z. | Deposit date: | 2018-12-11 | Release date: | 2019-03-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.06 Å) | Cite: | Structural mechanism for versatile cargo recognition by the yeast class V myosin Myo2. J.Biol.Chem., 294, 2019
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7Q27
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6XS8
| Crystal structure of Chaetomium thermophilum Vps29 complexed with RaPID-derived cyclic peptide RT-D3 | Descriptor: | 48V-DTY-GLY-TYR-ASP-PRO-LEU-GLY-LEU-LYS-TYR-PHE-ALA, Vacuolar protein sorting-associated protein 29 | Authors: | Chen, K.-E, Guo, Q, Collins, B.M. | Deposit date: | 2020-07-15 | Release date: | 2021-07-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95009851 Å) | Cite: | De novo macrocyclic peptides for inhibiting, stabilizing, and probing the function of the retromer endosomal trafficking complex. Sci Adv, 7, 2021
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6J0W
| Crystal Structure of Yeast Rtt107 and Nse6 | Descriptor: | Peptide from DNA repair protein KRE29, Regulator of Ty1 transposition protein 107 | Authors: | Wan, B, Wu, J, Lei, M. | Deposit date: | 2018-12-27 | Release date: | 2019-08-14 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Molecular Basis for Control of Diverse Genome Stability Factors by the Multi-BRCT Scaffold Rtt107. Mol.Cell, 75, 2019
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