5AIB
ligand complex structure of soluble epoxide hydrolase
Summary for 5AIB
| Entry DOI | 10.2210/pdb5aib/pdb |
| Related | 5AHX 5AI0 5AI4 5AI5 5AI6 5AI8 5AI9 5AIA 5AIC |
| Descriptor | BIFUNCTIONAL EPOXIDE HYDROLASE 2, SULFATE ION, 6-chloro-2H-1,4-benzoxazin-3(4H)-one, ... (4 entities in total) |
| Functional Keywords | hydrolase |
| Biological source | HOMO SAPIENS (HUMAN) |
| Cellular location | Cytoplasm: P34913 |
| Total number of polymer chains | 1 |
| Total formula weight | 62474.49 |
| Authors | Oster, L.,Tapani, S.,Xue, Y.,Kack, H. (deposition date: 2015-02-12, release date: 2015-05-13, Last modification date: 2024-01-10) |
| Primary citation | Oster, L.,Tapani, S.,Xue, Y.,Kack, H. Successful Generation of Structural Information for Fragment-Based Drug Discovery. Drug Discov Today, 20:1104-, 2015 Cited by PubMed Abstract: 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. PubMed: 25931264DOI: 10.1016/J.DRUDIS.2015.04.005 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.95 Å) |
Structure validation
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