2026-04-25_00000174|ligand|9RP7

Crystal structure of covalent PDE6delta adduct modified by Deltafluorine (22a); X-ray diffraction 1.90Å

Protein #1 156 residues (96% resolved)

Raw Sequence ...

HHHHHHMSAKDERAREILRGFKLNWMNLRDAETGKILWQGTEDLSVPGVEHEARVPKKILKCKAVSRELNFSSTEQMEKFRLEQKVYFKGQCLEEWFFEFGFVIPNSTNTWQSLIEAAPESQMMPASVLTGNVIIETKFFDDDLLVSTSRVRLFYV

Canonical Sequence ...

HHHHHHMSAKDERAREILRGFKLNWMNLRDAETGKILWQGTEDLSVPGVEHEARVPKKILKCKAVSRELNFSSTEQMEKFRLEQKVYFKGQCLEEWFFEFGFVIPNSTNTWQSLIEAAPESQMMPASVLTGNVIIETKFFDDDLLVSTSRVRLFYV

Non polymer #2 A1JIB

InChI=1S/C33H42ClFN4O4S2/c1-24-28(20-35)19-29(25(2)37-24)23-38(21-27-15-17-36-18-16-27)44(40,41)32-11-13-33(14-12-32)45(42,43)39(31-5-3-4-6-31)22-26-7-9-30(34)10-8-26/h7-14,19,27,31,36H,3-6,15-18,20-23H2,1-2H3

InChI=1S/C33H42ClFN4O4S2/c1-24-28(20-35)19-29(25(2)37-24)23-38(21-27-15-17-36-18-16-27)44(40,41)32-11-13-33(14-12-32)45(42,43)39(31-5-3-4-6-31)22-26-7-9-30(34)10-8-26/h7-14,19,27,31,36H,3-6,15-18,20-23H2,1-2H3

SMILES: Cc1c(cc(c(n1)C)CF)CN(CC2CCNCC2)S(=O)(=O)c3ccc(cc3)S(=O)(=O)N(Cc4ccc(cc4)Cl)C5CCCC5

Cc1c(cc(c(n1)C)CF)CN(CC2CCNCC2)S(=O)(=O)c3ccc(cc3)S(=O)(=O)N(Cc4ccc(cc4)Cl)C5CCCC5

Biounit #1 monomer

Reference