Structure of PDB 8ptv Chain A Binding Site BS02

Receptor Information
>8ptv Chain A (length=328) Species: 227321 (Aspergillus nidulans FGSC A4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VSKANVPKIDVSPLFGDDQAAKMRVAQQIDAASRDTGFFYAVNHGINVQR
LSQKTKEFHMSITPEEKWDLAIRAYNKEHQDQVRAGYYLSIPGKKAVESF
CYLNPNFTPDHPRIQAKTPTHEVNVWPDETKHPGFQDFAEQYYWDVFGLS
SALLKGYALALGKEENFFARHFKPDDTLASVVLIRYPYLDPYPEAAIKTA
ADGTKLSFEWHEDVSLITVLYQSNVQNLQVETAAGYQDIEADDTGYLIQC
GSYMAHLTNNYYKAPIHRVKWVNAERQSLPFFVNLGYDSVIDPFDPREPN
GKSDREPLSYGDYLQNGLVSLINKNGQT
Ligand information
Ligand IDACV
InChIInChI=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
InChIKeyBYEIJZFKOAXBBV-ATZCPNFKSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NC(C(=O)O)C(C)C)C(NC(=O)CCCC(C(=O)O)N)CS
OpenEye OEToolkits 1.5.0CC(C)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N
CACTVS 3.341CC(C)[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O
CACTVS 3.341CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N
FormulaC14 H25 N3 O6 S
NameL-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE
ChEMBLCHEMBL70421
DrugBankDB02025
ZINCZINC000003873037
PDB chain8ptv Chain A Residue 410 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ptv IPNS variant N252Q in complex with Fe and ACV under anaerobic conditions
Resolution1.6 Å
Binding residue
(original residue number in PDB)		R87 C104 S183 Y189 H214 D216 S281 F285
Binding residue
(residue number reindexed from 1)		R84 C101 S180 Y186 H211 D213 S278 F282
Annotation score4
Gene Ontology
Molecular Function
GO:0016216 isopenicillin-N synthase activity
GO:0016491 oxidoreductase activity
GO:0031418 L-ascorbic acid binding
GO:0046872 metal ion binding
Biological Process
GO:0017000 antibiotic biosynthetic process
GO:0042318 penicillin biosynthetic process
GO:0044283 small molecule biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8ptv, PDBe:8ptv, PDBj:8ptv
PDBsum8ptv
PubMed
UniProtP05326|IPNA_EMENI Isopenicillin N synthase (Gene Name=ipnA)

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