5alg | pdb_00005alg

ligand complex structure of soluble epoxide hydrolase

spinqualitylabelsall models 5alg, resolution 2.40Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 5alg is a 1 chain structure. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: DMS, R4N, SO4 Related: 5ak3, 5ak4, 5ak5, 5ak6, 5ake, 5akg, 5akh, 5aki, 5akj, 5akk, 5akl, 5akx, 5aky, 5akz, 5ald, 5ale, 5alf, 5alh, 5ali, 5alj, 5alk, 5all, 5alm, 5aln, 5alo, 5alp, 5alq, 5alr, 5als, 5alt, 5alu, 5alv, 5alw, 5alx, 5aly, 5alz, 5am0, 5am1, 5am2, 5am3, 5am4, 5am5 Resources: FirstGlance, OCA, RCSB, PDBsum Function [HYES_HUMAN] Bifunctional enzyme. The C-terminal domain has epoxide hydrolase activity and acts on epoxides (alkene oxides, oxiranes) and arene oxides. Plays a role in xenobiotic metabolism by degrading potentially toxic epoxides. Also determines steady-state levels of physiological mediators. The N-terminal domain has lipid phosphatase activity, with the highest activity towards threo-9,10-phosphonooxy-hydroxy-octadecanoic acid, followed by erythro-9,10-phosphonooxy-hydroxy-octadecanoic acid, 12-phosphonooxy-octadec-9Z-enoic acid, 12-phosphonooxy-octadec-9E-enoic acid, and p-nitrophenyl phospate. Publication Abstract from PubMed Fragment-based drug discovery relies upon structural information for efficient compound progression, yet it is often challenging to generate structures with bound fragments. A summary of recent literature reveals that a wide repertoire of experimental procedures is employed to generate ligand-bound crystal structures successfully. We share in-house experience from setting up and executing fragment crystallography in a project that resulted in 55 complex structures. The ligands span five orders of magnitude in affinity and the resulting structures are made available to be of use, for example, for development of computational methods. Analysis of the results revealed that ligand properties such as potency, ligand efficiency (LE) and, to some degree, clogP influence the success of complex structure generation. Successful generation of structural information for fragment-based drug discovery.,Oster L, Tapani S, Xue Y, Kack H Drug Discov Today. 2015 Apr 28. pii: S1359-6446(15)00154-3. doi:, 10.1016/j.drudis.2015.04.005. PMID:25931264 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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