2024-08-24_00000069|ligand|8TWW

Crystal structure of nitrile synthase AetD with substrate bound and cofactor fully assembled; X-ray diffraction 2.00Å
Protein #1 260 residues (94% resolved)

(MSE)GSSHHHHHHSSGLVPRGSH(MSE)(MSE)KAILQLILEKRQEFEKLPCFEFVRDETISPEERLILYPCIAAFALNFRDLNRYDYRDDNSSDYYQKIINIHTQEDAKHWEWFLNDLELLGFDKT(MSE)RFSEALRFVWSDDLLHTRRLCHNIAVLSHDLEPV(MSE)K(MSE)VVIEA(MSE)ETAGLVIFHALAKPGESIAKATRRKYLYVADSHVEVETGHAVGTENIITILEQTQLSSEQEEKAKEIVNKVFQWSTNLIGEFERYVKAHRSEKAQPTAAY

MGSSHHHHHHSSGLVPRGSHMMKAILQLILEKRQEFEKLPCFEFVRDETISPEERLILYPCIAAFALNFRDLNRYDYRDDNSSDYYQKIINIHTQEDAKHWEWFLNDLELLGFDKTMRFSEALRFVWSDDLLHTRRLCHNIAVLSHDLEPVMKMVVIEAMETAGLVIFHALAKPGESIAKATRRKYLYVADSHVEVETGHAVGTENIITILEQTQLSSEQEEKAKEIVNKVFQWSTNLIGEFERYVKAHRSEKAQPTAAY
Non polymer #2 67I

InChI=1S/C11H10Br2N2O2/c12-6-2-7-5(1-9(14)11(16)17)4-15-10(7)8(13)3-6/h2-4,9,15H,1,14H2,(H,16,17)/t9-/m0/s1

c1c(cc(c2c1c(c[nH]2)C[C@@H](C(=O)O)N)Br)Br
Non polymer #3 FE

InChI=1S/Fe/q+3

[Fe+3]
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Reference