5AK3

ligand complex structure of soluble epoxide hydrolase

Summary for 5AK3

• Entry DOI: 10.2210/pdb5ak3/pdb
• Related: 5AK4 5AK5 5AK6 5AKE 5AKG 5AKH 5AKI 5AKJ 5AKK 5AKL 5AKX 5AKY 5AKZ 5ALD 5ALE 5ALF 5ALG 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
• Descriptor: BIFUNCTIONAL EPOXIDE HYDROLASE 2, SULFATE ION, DIMETHYL SULFOXIDE, ... (5 entities in total)
• Functional Keywords: hydrolase
• Biological source: HOMO SAPIENS (HUMAN)
• Cellular location: Cytoplasm: P34913
• Total number of polymer chains: 1
• Total formula weight: 62562.43

Authors

Oster, L.,Tapani, S.,Xue, Y.,Kack, H. (deposition date: 2015-03-02, 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

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: 25931264
DOI: 10.1016/J.DRUDIS.2015.04.005

Experimental method

X-RAY DIFFRACTION (2.28 Å)