2026-04-04_00000047|medium|11TV

Crystal structure of alpha/beta-hydrolase macrolide esterase EstX from Escherichia coli (S102A mutant) in complex with linearized tylosin; X-ray diffraction 1.65Å

Protein #1 280 residues (100% resolved)

Raw Sequence ...

MKEKVVVDKAISLYTESFGDPAHEPIILIMGAMSSAVWWPDEFCSQLAKMGRYVIRYDHRDTGKSTSYEPGQAPYSVEELADDVVRVIDGYGLEAAHLVGMALGGFLSQLVALKYPKRVKSLTLIASERLADADPDMPAFDPAIIEYHQRAESLDWSDRDAVVAYQVGAWRINSGTAHAFDAEKIQNIAELNFDRTPNILTTFNHTTLGGGERWLGRLNEIAVPTLIIHGTEDPVLPYVHGLALKDAIRGSKMLTLEGTGHELHHEDWPRIIQAIKGQTS

Canonical Sequence ...

Non polymer #2 A1E2O

InChI=1S/C46H79NO18/c1-13-31(49)30(22-60-45-42(59-12)41(58-11)37(54)26(5)62-45)18-23(2)14-15-32(50)24(3)19-29(16-17-48)39(25(4)33(51)20-34(52)53)65-44-38(55)36(47(9)10)40(27(6)63-44)64-35-21-46(8,57)43(56)28(7)61-35/h14-15,17-18,24-31,33,35-45,49,51,54-57H,13,16,19-22H2,1-12H3,(H,52,53)/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,31-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1

InChI=1S/C46H79NO18/c1-13-31(49)30(22-60-45-42(59-12)41(58-11)37(54)26(5)62-45)18-23(2)14-15-32(50)24(3)19-29(16-17-48)39(25(4)33(51)20-34(52)53)65-44-38(55)36(47(9)10)40(27(6)63-44)64-35-21-46(8,57)43(56)28(7)61-35/h14-15,17-18,24-31,33,35-45,49,51,54-57H,13,16,19-22H2,1-12H3,(H,52,53)/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,31-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1

SMILES: CC[C@H]([C@@H](CO[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)C)O)OC)OC)/C=C(\C)/C=C/C(=O)[C@H](C)C[C@H](CC=O)[C@@H]([C@@H](C)[C@@H](CC(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)O

CC[C@H]([C@@H](CO[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)C)O)OC)OC)/C=C(\C)/C=C/C(=O)[C@H](C)C[C@H](CC=O)[C@@H]([C@@H](C)[C@@H](CC(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)O

Biounit #1 monomer

Biounit #2 monomer

Reference