2024-08-03_00000110|ligand|8PY8

Isopenicillin N synthase in complex with Fe, ACdV and O2 after 2s O2 exposure; X-ray diffraction 1.46Å

Protein #1 331 residues (99% resolved)

Raw Sequence ...

MGSVSKANVPKIDVSPLFGDDQAAKMRVAQQIDAASRDTGFFYAVNHGINVQRLSQKTKEFHMSITPEEKWDLAIRAYNKEHQDQVRAGYYLSIPGKKAVESFCYLNPNFTPDHPRIQAKTPTHEVNVWPDETKHPGFQDFAEQYYWDVFGLSSALLKGYALALGKEENFFARHFKPDDTLASVVLIRYPYLDPYPEAAIKTAADGTKLSFEWHEDVSLITVLYQSNVQNLQVETAAGYQDIEADDTGYLINCGSYMAHLTNNYYKAPIHRVKWVNAERQSLPFFVNLGYDSVIDPFDPREPNGKSDREPLSYGDYLQNGLVSLINKNGQT

Canonical Sequence ...

Non polymer #2 ACV

InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1

SMILES: CC(C)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N

CC(C)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N

Non polymer #3 FE

InChI=1S/Fe/q+3

SMILES: [Fe+3]

[Fe+3]

Non polymer #4 IO0

InChI=1S/C14H23N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h6-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1

SMILES: CC(C)[C@H](C(=O)O)NC(=O)[C@H](C=S)NC(=O)CCC[C@@H](C(=O)O)N

CC(C)[C@H](C(=O)O)NC(=O)[C@H](C=S)NC(=O)CCC[C@@H](C(=O)O)N

Non polymer #5 OXY

InChI=1S/O2/c1-2

SMILES: O=O

O=O

Biounit #1 monomer

Reference