2026-08-08_00000110|ligand|9I3D

Isopenicillin N synthase co-crystallised with Fe and ACdV after 10s O2 exposure; X-ray diffraction 1.68Å

Protein #1 331 residues (99% resolved)

Raw Sequence ...

MGSVSKANVPKIDVSPLFGDDQAAKMRVAQQIDAASRDTGFFYAVNHGINVQRLSQKTKEFHMSITPEEKWDLAIRAYNKEHQDQVRAGYYLSIPGKKAVESFCYLNPNFTPDHPRIQAKTPTHEVNVWPDETKHPGFQDFAEQYYWDVFGLSSALLKGYALALGKEENFFARHFKPDDTLASVVLIRYPYLDPYPEAAIKTAADGTKLSFEWHEDVSLITVLYQSNVQNLQVETAAGYQDIEADDTGYLINCGSYMAHLTNNYYKAPIHRVKWVNAERQSLPFFVNLGYDSVIDPFDPREPNGKSDREPLSYGDYLQNGLVSLINKNGQT

Canonical Sequence ...

Non polymer #2 A1I0E

InChI=1S/Fe.O/q+4;

SMILES: O=[Fe+4]

O=[Fe+4]

Non polymer #3 A1IZG

InChI=1S/C14H23N3O6S/c1-6(2)10(14(22)23)17-11(19)9(12(17)24)16-8(18)5-3-4-7(15)13(20)21/h6-7,9-10,12,24H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9+,10+,12+/m0/s1

SMILES: CC(C)[C@H](C(=O)O)N1[C@@H]([C@@H](C1=O)NC(=O)CCC[C@@H](C(=O)O)N)S

CC(C)[C@H](C(=O)O)N1[C@@H]([C@@H](C1=O)NC(=O)CCC[C@@H](C(=O)O)N)S

Non polymer #4 FE

InChI=1S/Fe/q+3

SMILES: [Fe+3]

[Fe+3]

Non polymer #5 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 #6 IP1

InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8+,9-,11+/m0/s1

SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@@H](C(=O)O)N)C(=O)O)C

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@@H](C(=O)O)N)C(=O)O)C

Non polymer #7 OXY

InChI=1S/O2/c1-2

SMILES: O=O

O=O

Biounit #1 monomer

Reference