2024-02-24_00000002|ligand|8BP1

Crystal structure of BHMeHis1.0, an engineered enzyme for the Morita-Baylis-Hillman reaction; X-ray diffraction 1.72Å
Protein #1 242 residues (95% resolved)

MIRAVFFDSLGTLISVEGAYKV(MHS)LKIMEEVLGDYPLNPKTLLDEYEKLAREAFSNYAGKPYRPLRDILEEVMRKLAEKYGFKYPENLWEISLRMAQRYGELYPEVVEVLKSLKGKYHVGVILNRDTEPATAFLDALGIKDLFDSITTSEEAGFFKPHPRIFELALKKAGVKGEKAVYVGDNPVKDAGGSKNLGMTSILLDRKGEKREFWDKADFIVSDLREVIKIVDELNGQGSLEHHHHHH

MIRAVFFDSLGTLISVEGAYKVHLKIMEEVLGDYPLNPKTLLDEYEKLAREAFSNYAGKPYRPLRDILEEVMRKLAEKYGFKYPENLWEISLRMAQRYGELYPEVVEVLKSLKGKYHVGVILNRDTEPATAFLDALGIKDLFDSITTSEEAGFFKPHPRIFELALKKAGVKGEKAVYVGDNPVKDAGGSKNLGMTSILLDRKGEKREFWDKADFIVSDLREVIKIVDELNGQGSLEHHHHHH
Non polymer #2 ACT

InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1

CC(=O)[O-]
Non polymer #3 MG

InChI=1S/Mg/q+2

[Mg+2]
Non polymer #4 PEG

InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

C(COCCO)O
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Reference