Structure of PDB 8p47 Chain A Binding Site BS01

Receptor Information
>8p47 Chain A (length=330) Species: 227321 (Aspergillus nidulans FGSC A4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSVSKANVPKIDVSPLFGDDQAAKMRVAQQIDAASRDTGFFYAVNHGINV
QRLSQKTKEFHMSITPEEKWDLAIRAYNKEHQDQVRAGYYLSIPGKKAVE
SFCYLNPNFTPDHPRIQAKTPTHEVNVWPDETKHPGFQDFAEQYYWDVFG
LSSALLKGYALALGKEENFFARHFKPDDTLASVVLIRYPYLDPYPEAAIK
TAADGTKLSFEWHEDVSLITVLYQSNVQNLQVETAAGYQDIEADDTGYLI
ACGSYMAHLTNNYYKAPIHRVKWVNAERQSLPFFVNLGYDSVIDPFDPRE
PNGKSDREPLSYGDYLQNGLVSLINKNGQT
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 chain8p47 Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8p47 IPNS variant N252A in complex with Fe and ACV under anaerobic conditions
Resolution1.56 Å
Binding residue
(original residue number in PDB)		R87 C104 S183 I187 Y189 H214 D216 S281 F285
Binding residue
(residue number reindexed from 1)		R86 C103 S182 I186 Y188 H213 D215 S280 F284
Annotation score4
Enzymatic activity
Enzyme Commision number 1.21.3.1: isopenicillin-N synthase.
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
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Biological Process
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Cellular Component
External links
PDB RCSB:8p47, PDBe:8p47, PDBj:8p47
PDBsum8p47
PubMed
UniProtP05326|IPNA_EMENI Isopenicillin N synthase (Gene Name=ipnA)

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