2026-07-11_00000240|ligand|9WNZ

EstS1 esterase in complex with mono(2-hydroxyethyl) terephthalate (MHET) and Bis(2-hydroxyethyl) terephthalate (BHET); X-ray diffraction 2.20Å
Protein #1 310 residues (96% resolved)

HHHHHHMPLDPRVEQFLAQMPPLNREGLSLAEARQQFKQGALLLDQMVPPPPVDTEDGTVVTTHGPVRIRRYIPDRLRFSHPLVFYHGGGFVFGDIDTHHGLVARLCQTVGATVISVDYSLAPEAKFPVPVAECIDVARWAAHEAPGWGLKPSIVVAGDSAGGNLAAVVSQRAKDESLPIAAQLLFYPALDMVHETPSKRDFARGYLLEADAMQWFGEQYLRTPDDVSHPWASPALSPDLTGLPPALVITAEYDPLRDEGEAYAEALRAAGVPTEQIRFDGMIHGFMTMPIFPQMEAAIEAVARFLERID

HHHHHHMPLDPRVEQFLAQMPPLNREGLSLAEARQQFKQGALLLDQMVPPPPVDTEDGTVVTTHGPVRIRRYIPDRLRFSHPLVFYHGGGFVFGDIDTHHGLVARLCQTVGATVISVDYSLAPEAKFPVPVAECIDVARWAAHEAPGWGLKPSIVVAGDSAGGNLAAVVSQRAKDESLPIAAQLLFYPALDMVHETPSKRDFARGYLLEADAMQWFGEQYLRTPDDVSHPWASPALSPDLTGLPPALVITAEYDPLRDEGEAYAEALRAAGVPTEQIRFDGMIHGFMTMPIFPQMEAAIEAVARFLERID
Non polymer #2 C8X

InChI=1S/C12H14O6/c13-5-7-17-11(15)9-1-2-10(4-3-9)12(16)18-8-6-14/h1-4,13-14H,5-8H2

c1cc(ccc1C(=O)OCCO)C(=O)OCCO
Non polymer #3 C9C

InChI=1S/C10H10O5/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13/h1-4,11H,5-6H2,(H,12,13)

c1cc(ccc1C(=O)O)C(=O)OCCO
Non polymer #4 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

C(CO)O
Non polymer #5 IMD

InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1

c1c[nH+]c[nH]1
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Reference