6USN

Co-crystal structure of SPR with compound 5

Summary for 6USN

Entry DOI	10.2210/pdb6usn/pdb
Descriptor	Sepiapterin reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SULFATE ION, ... (7 entities in total)
Functional Keywords	inhibitor, pain, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor
Biological source	Homo sapiens (Human)
Total number of polymer chains	4
Total formula weight	119697.25
Authors	Huang, X.,Wang, K. (deposition date: 2019-10-28, release date: 2019-12-11, Last modification date: 2023-10-11)
Primary citation	Gao, H.,Schneider, S.,Andrews, P.,Wang, K.,Huang, X.,Sparling, B.A. Virtual screening to identify potent sepiapterin reductase inhibitors. Bioorg.Med.Chem.Lett., 30:126793-126793, 2020 Cited by PubMed Abstract: Sepiapterin reductase has been identified as a potential drug target for neuropathic and inflammatory pain. Virtual screening was executed against a publicly available x-ray crystal structure of sepiapterin reductase. A set of structurally diverse and potent sepiapterin reductase inhibitors was identified. This set of compounds with favorable ligand efficiency and lipophilic efficiency are tractable for further optimization. An SAR follow-up library was synthesized based on one of the virtual screening hits exploring SAR. PubMed: 31740247 DOI: 10.1016/j.bmcl.2019.126793 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.773 Å)

Structure validation