2026-07-11_00000239|ligand|9WNY

EstS1 esterase active site mutant S154A in complex with Bis(2-hydroxyethyl) terephthalate (BHET); X-ray diffraction 2.00Å
Protein #1 310 residues (95% resolved)

HHHHHHMPLDPRVEQFLAQMPPLNREGLSLAEARQQFKQGALLLDQMVPPPPVDTEDGTVVTTHGPVRIRRYIPDRLRFSHPLVFYHGGGFVFGDIDTHHGLVARLCQTVGATVISVDYSLAPEAKFPVPVAECIDVARWAAHEAPGWGLKPSIVVAGDAAGGNLAAVVSQRAKDESLPIAAQLLFYPALDMVHETPSKRDFARGYLLEADAMQWFGEQYLRTPDDVSHPWASPALSPDLTGLPPALVITAEYDPLRDEGEAYAEALRAAGVPTEQIRFDGMIHGFMTMPIFPQMEAAIEAVARFLERID

HHHHHHMPLDPRVEQFLAQMPPLNREGLSLAEARQQFKQGALLLDQMVPPPPVDTEDGTVVTTHGPVRIRRYIPDRLRFSHPLVFYHGGGFVFGDIDTHHGLVARLCQTVGATVISVDYSLAPEAKFPVPVAECIDVARWAAHEAPGWGLKPSIVVAGDAAGGNLAAVVSQRAKDESLPIAAQLLFYPALDMVHETPSKRDFARGYLLEADAMQWFGEQYLRTPDDVSHPWASPALSPDLTGLPPALVITAEYDPLRDEGEAYAEALRAAGVPTEQIRFDGMIHGFMTMPIFPQMEAAIEAVARFLERID
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
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Reference