2024-08-24_00000068|ligand|8TWT

Crystal structure of nitrile synthase AetD with substrate bound and cofactor partially assembled; X-ray diffraction 2.30Å
Protein #1 260 residues (92% resolved)

MGSSHHHHHHSSGLVPRGSHMMKAILQLILEKRQEFEKLPCFEFVRDETISPEERLILYPCIAAFALNFRDLNRYDYRDDNSSDYYQKIINIHTQEDAKHWEWFLNDLELLGFDKTMRFSEALRFVWSDDLLHTRRLCHNIAVLSHDLEPVMKMVVIEAMETAGLVIFHALAKPGESIAKATRRKYLYVADSHVEVETGHAVGTENIITILEQTQLSSEQEEKAKEIVNKVFQWSTNLIGEFERYVKAHRSEKAQPTAAY

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]
Non polymer #4 MLT

InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1

C([C@H](C(=O)O)O)C(=O)O
Non polymer #5 SIN

InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

C(CC(=O)O)C(=O)O
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