Structure of PDB 8pya Chain A Binding Site BS01

Receptor Information

>8pya Chain A (length=328) Species: 227321 (Aspergillus nidulans FGSC A4)

VSKANVPKIDVSPLFGDDQAAKMRVAQQIDAASRDTGFFYAVNHGINVQR
LSQKTKEFHMSITPEEKWDLAIRAYNKEHQDQVRAGYYLSIPGKKAVESF
CYLNPNFTPDHPRIQAKTPTHEVNVWPDETKHPGFQDFAEQYYWDVFGLS
SALLKGYALALGKEENFFARHFKPDDTLASVVLIRYPYLDPYPEAAIKTA
ADGTKLSFEWHEDVSLITVLYQSNVQNLQVETAAGYQDIEADDTGYLINC
GSYMAHLTNNYYKAPIHRVKWVNAERQSLPFFVNLGYDSVIDPFDPREPN
GKSDREPLSYGDYLQNGLVSLINKNGQT

Ligand information

• Ligand ID: ACV
• InChI: 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
• InChIKey: BYEIJZFKOAXBBV-ATZCPNFKSA-N
• SMILES:
  ACDLabs 10.04: O=C(NC(C(=O)O)C(C)C)C(NC(=O)CCCC(C(=O)O)N)CS
  OpenEye OEToolkits 1.5.0: CC(C)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N
  CACTVS 3.341: CC(C)[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O
  CACTVS 3.341: CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O
  OpenEye OEToolkits 1.5.0: CC(C)C(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N
• Formula: C14 H25 N3 O6 S
• Name: L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE
• ChEMBL: CHEMBL70421
• DrugBank: DB02025
• ZINC: ZINC000003873037
• PDB chain: 8pya Chain A Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8pya Isopenicillin N synthase in complex with Fe, O2, ACdV or thioaldehyde after 4s O2 exposure
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): R87 C104 S183 I187 Y189 H214 D216 S281 F285 L324
• Binding residue (residue number reindexed from 1): R84 C101 S180 I184 Y186 H211 D213 S278 F282 L321
• Annotation score: 4

External links

• PDB: RCSB:8pya, PDBe:8pya, PDBj:8pya
• PDBsum: 8pya
• UniProt: P05326|IPNA_EMENI Isopenicillin N synthase (Gene Name=ipnA)