6I6C
SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 2
Summary for 6I6C
| Entry DOI | 10.2210/pdb6i6c/pdb |
| Descriptor | Sepiapterin reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (1~{R},2~{S},4~{S})-~{N}-(3-chloranyl-4-cyano-phenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide, ... (5 entities in total) |
| Functional Keywords | sepiapterin-reductase, oxidoreductase, proteros biostructures gmbh |
| Biological source | Homo sapiens (Human) |
| Total number of polymer chains | 2 |
| Total formula weight | 62495.83 |
| Authors | Alen, J.,Schade, M.,Wagener, M.,Blaesse, M. (deposition date: 2018-11-15, release date: 2019-07-10, Last modification date: 2024-05-15) |
| Primary citation | Alen, J.,Schade, M.,Wagener, M.,Christian, F.,Nordhoff, S.,Merla, B.,Dunkern, T.R.,Bahrenberg, G.,Ratcliffe, P. Fragment-Based Discovery of Novel Potent Sepiapterin Reductase Inhibitors. J.Med.Chem., 62:6391-6397, 2019 Cited by PubMed Abstract: Genome-wide-association studies in chronic low back pain patients identified sepiapterin reductase as a high interest target for developing new analgesics. Here we used F NMR fragment screening for the discovery of novel, ligand-efficient SPR inhibitors. We report the crystal structures of six chemically diverse inhibitors complexed with SPR, identifying relevant interactions and binding modes in the sepiapterin pocket. Exploration of our initial fragment screening hit led to double-digit nanomolar inhibitors of SPR with excellent ligand efficiency. PubMed: 31244106DOI: 10.1021/acs.jmedchem.9b00218 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.72 Å) |
Structure validation
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