2026-01-17_00000298
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ligand
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9Q65
Human prolyl endopeptidase (PREP) - complex with KT-2-75;
X-ray diffraction 1.89Å
Protein #1
711 residues (99% resolved)
Raw Sequence ...
GMLSLQYPDVYRDETAVQDYHGHKICDPYAWLEDPDSEQTKAFVEAQNKITVPFLEQCPIRGLYKERMTELYDYPKYSCHFKKGKRYFYFYNTGLQNQRVLYVQDSLEGEARVFLDPNILSDDGTVALRGYAFSEDGEYFAYGLSASGSDWVTIKFMKVDGAKELPDVLERVKFSCMAWTHDGKGMFYNSYPQQDGKSDGTETSTNLHQKLYYHVLGTDQSEDILCAEFPDEPKWMGGAELSDDGRYVLLSIREGCDPVNRLWYCDLQQESSGIAGILKWVKLIDNFEGEYDYVTNEGTVFTFKTNRQSPNYRVINIDFRDPEESKWKVLVPEHEKDVLEWIACVRSNFLVLCYLHDVKNILQLHDLTTGALLKTFPLDVGSIVGYSGQKKDTEIFYQFTSFLSPGIIYHCDLTKEELEPRVFREVTVKGIDASDYQTVQIFYPSKDGTKIPMFIVHKKGIKLDGSHPAFLYGYGGFNISITPNYSVSRLIFVRHMGGILAVANIRGGGEYGETWHKGGILANKQNCFDDFQCAAEYLIKEGYTSPKRLTINGGSNGGLLVAACANQRPDLFGCVIAQVGVMDMLKFHKYTIGHAWTTDYGCSDSKQHFEWLVKYSPLHNVKLPEADDIQYPSMLLLTADHDDRVVPLHSLKFIATLQYIVGRSRKQSNPLLIHVDTKAGHGAGKPTAKVIEEVSDMFAFIARCLNVDWIP
Canonical Sequence ...
GMLSLQYPDVYRDETAVQDYHGHKICDPYAWLEDPDSEQTKAFVEAQNKITVPFLEQCPIRGLYKERMTELYDYPKYSCHFKKGKRYFYFYNTGLQNQRVLYVQDSLEGEARVFLDPNILSDDGTVALRGYAFSEDGEYFAYGLSASGSDWVTIKFMKVDGAKELPDVLERVKFSCMAWTHDGKGMFYNSYPQQDGKSDGTETSTNLHQKLYYHVLGTDQSEDILCAEFPDEPKWMGGAELSDDGRYVLLSIREGCDPVNRLWYCDLQQESSGIAGILKWVKLIDNFEGEYDYVTNEGTVFTFKTNRQSPNYRVINIDFRDPEESKWKVLVPEHEKDVLEWIACVRSNFLVLCYLHDVKNILQLHDLTTGALLKTFPLDVGSIVGYSGQKKDTEIFYQFTSFLSPGIIYHCDLTKEELEPRVFREVTVKGIDASDYQTVQIFYPSKDGTKIPMFIVHKKGIKLDGSHPAFLYGYGGFNISITPNYSVSRLIFVRHMGGILAVANIRGGGEYGETWHKGGILANKQNCFDDFQCAAEYLIKEGYTSPKRLTINGGSNGGLLVAACANQRPDLFGCVIAQVGVMDMLKFHKYTIGHAWTTDYGCSDSKQHFEWLVKYSPLHNVKLPEADDIQYPSMLLLTADHDDRVVPLHSLKFIATLQYIVGRSRKQSNPLLIHVDTKAGHGAGKPTAKVIEEVSDMFAFIARCLNVDWIP
Non polymer #2
A1CQU
InChI=1S/C16H20ClN5O2/c1-10-13-14(17)11(9-19-15(13)21(2)20-10)16(24)18-6-5-12(23)22-7-3-4-8-22/h9H,3-8H2,1-2H3,(H,18,24)
InChI=1S/C16H20ClN5O2/c1-10-13-14(17)11(9-19-15(13)21(2)20-10)16(24)18-6-5-12(23)22-7-3-4-8-22/h9H,3-8H2,1-2H3,(H,18,24)
SMILES: Cc1c2c(c(cnc2n(n1)C)C(=O)NCCC(=O)N3CCCC3)Cl
Cc1c2c(c(cnc2n(n1)C)C(=O)NCCC(=O)N3CCCC3)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
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
PEG
InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2
InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2
SMILES: C(COCCO)O
C(COCCO)O
Non polymer #5
SCN
InChI=1S/CHNS/c2-1-3/h3H/p-1
InChI=1S/CHNS/c2-1-3/h3H/p-1
SMILES: C(#N)[S-]
C(#N)[S-]
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
Biounit #3
monomer
Download coordinates
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Model
Reference
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