2025-08-09_00000210
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ligand
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9D1O
Lucilia cuprina alpha esterase 7 directed evolution round 4;
X-ray diffraction 1.35Å
Protein #1
570 residues (98% resolved)
Raw Sequence ...
MNFNVSLMEKLKWKI(MLY)CIENKFLNYRLTTSETVVAETEYG(MLZ)VKGVKRLTVYDDSYYSFEGIPYAQPPVGELRF(MLZ)APQRPTPWDGVRDCCNH(MLZ)DKSVQVDFITGKVCGSEDCLYLSVYTNNLNPET(MLY)RPVLVYIHGGDFIIGENHRDMYGPDYFI(MLY)KDVVLINIQYRLGALGFLSLNSEDLNVPGNAGLKDQVMALRWIKNNCANFGGNPDNITVFGESAGAASTHYMMLTEQTRGLFHRGILMSGNAICPWANTQCQHRAFTLA(MLY)LAGY(MLY)GEDNDKDVLEFLIKA(MLY)PQDLIKLEEKVLTLEERTNMVVFPFGPTVEPYQTADCVLPKHPREMVKTAWGNSIPTMMGNTSYEGLFFTSILKQMPMLVKELETCVNFVPSELADAERTAPETLEMGAKIK(MLZ)AHVTGGTPTADNFMDLCSHIYFWFPMHRLLQLRFNHTSGTPVYLYRFDFDSEDLINPYRIMRSGRGVKGVSHADELSYFFWNQLAKRMPKESREYKTIERMTGIWIQFATTGNPYSNEIEGMENVSWDPIKKSDEVYKCLNISDELKMIDVPEMD(MLY)IKQWESMFE(MLY)HRDLF
Canonical Sequence ...
MNFNVSLMEKLKWKIKCIENKFLNYRLTTSETVVAETEYGKVKGVKRLTVYDDSYYSFEGIPYAQPPVGELRFKAPQRPTPWDGVRDCCNHKDKSVQVDFITGKVCGSEDCLYLSVYTNNLNPETKRPVLVYIHGGDFIIGENHRDMYGPDYFIKKDVVLINIQYRLGALGFLSLNSEDLNVPGNAGLKDQVMALRWIKNNCANFGGNPDNITVFGESAGAASTHYMMLTEQTRGLFHRGILMSGNAICPWANTQCQHRAFTLAKLAGYKGEDNDKDVLEFLIKAKPQDLIKLEEKVLTLEERTNMVVFPFGPTVEPYQTADCVLPKHPREMVKTAWGNSIPTMMGNTSYEGLFFTSILKQMPMLVKELETCVNFVPSELADAERTAPETLEMGAKIKKAHVTGGTPTADNFMDLCSHIYFWFPMHRLLQLRFNHTSGTPVYLYRFDFDSEDLINPYRIMRSGRGVKGVSHADELSYFFWNQLAKRMPKESREYKTIERMTGIWIQFATTGNPYSNEIEGMENVSWDPIKKSDEVYKCLNISDELKMIDVPEMDKIKQWESMFEKHRDLF
Non polymer #2
BTB
InChI=1S/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2
InChI=1S/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2
SMILES: C(CO)N(CCO)C(CO)(CO)CO
C(CO)N(CCO)C(CO)(CO)CO
Non polymer #3
EDO
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
SMILES: C(CO)O
C(CO)O
Non polymer #4
MPD
InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1
InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1
SMILES: C[C@@H](CC(C)(C)O)O
C[C@@H](CC(C)(C)O)O
Biounit #1
monomer
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Model
Reference
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