2026-01-17_00000303|ligand|9Q6X

Human prolyl endopeptidase (PREP) - complex with KT-2-186; X-ray diffraction 1.66Å

Protein #1 711 residues (99% resolved)

Raw Sequence ...

GMLSLQYPDVYRDETAVQDYHGHKICDPYAWLEDPDSEQTKAFVEAQNKITVPFLEQCPIRGLYKERMTELYDYPKYSCHFKKGKRYFYFYNTGLQNQRVLYVQDSLEGEARVFLDPNILSDDGTVALRGYAFSEDGEYFAYGLSASGSDWVTIKFMKVDGAKELPDVLERVKFSCMAWTHDGKGMFYNSYPQQDGKSDGTETSTNLHQKLYYHVLGTDQSEDILCAEFPDEPKWMGGAELSDDGRYVLLSIREGCDPVNRLWYCDLQQESSGIAGILKWVKLIDNFEGEYDYVTNEGTVFTFKTNRQSPNYRVINIDFRDPEESKWKVLVPEHEKDVLEWIACVRSNFLVLCYLHDVKNILQLHDLTTGALLKTFPLDVGSIVGYSGQKKDTEIFYQFTSFLSPGIIYHCDLTKEELEPRVFREVTVKGIDASDYQTVQIFYPSKDGTKIPMFIVHKKGIKLDGSHPAFLYGYGGFNISITPNYSVSRLIFVRHMGGILAVANIRGGGEYGETWHKGGILANKQNCFDDFQCAAEYLIKEGYTSPKRLTINGGSNGGLLVAACANQRPDLFGCVIAQVGVMDMLKFHKYTIGHAWTTDYGCSDSKQHFEWLVKYSPLHNVKLPEADDIQYPSMLLLTADHDDRVVPLHSLKFIATLQYIVGRSRKQSNPLLIHVDTKAGHGAGKPTAKVIEEVSDMFAFIARCLNVDWIP

Canonical Sequence ...

Non polymer #2 A1CQ1

InChI=1S/C21H23ClN6O2/c1-14-18-19(22)16(21(30)25-13-17(29)27-8-2-3-9-27)12-24-20(18)28(26-14)10-6-15-5-4-7-23-11-15/h4-5,7,11-12H,2-3,6,8-10,13H2,1H3,(H,25,30)

SMILES: Cc1c2c(c(cnc2n(n1)CCc3cccnc3)C(=O)NCC(=O)N4CCCC4)Cl

Cc1c2c(c(cnc2n(n1)CCc3cccnc3)C(=O)NCC(=O)N4CCCC4)Cl

Non polymer #3 B3P

InChI=1S/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2

SMILES: C(CNC(CO)(CO)CO)CNC(CO)(CO)CO

C(CNC(CO)(CO)CO)CNC(CO)(CO)CO

Non polymer #4 DMS

InChI=1S/C2H6OS/c1-4(2)3/h1-2H3

SMILES: CS(=O)C

CS(=O)C

Non polymer #5 NA

InChI=1S/Na/q+1

SMILES: [Na+]

[Na+]

Non polymer #6 PEG

InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

SMILES: C(COCCO)O

C(COCCO)O

Non polymer #7 SCN

InChI=1S/CHNS/c2-1-3/h3H/p-1

SMILES: C(#N)[S-]

C(#N)[S-]

Biounit #1 monomer

Biounit #2 monomer

Biounit #3 monomer

Reference