Structure of PDB 1blz Chain A Binding Site BS02

Receptor Information
>1blz Chain A (length=327) Species: 162425 (Aspergillus nidulans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKANVPKIDVSPLFGDDQAAKMRVAQQIDAASRDTGFFYAVNHGINVQRL
SQKTKEFHMSITPEEKWDLAIRAYNKEHQDQVRAGYYLSIPGKKAVESFC
YLNPNFTPDHPRIQAKTPTHEVNVWPDETKHPGFQDFAEQYYWDVFGLSS
ALLKGYALALGKEENFFARHFKPDDTLASVVLIRYPYLDPYPEAAIKTAA
DGTKLSFEWHEDVSLITVLYQSNVQNLQVETAAGYQDIEADDTGYLINCG
SYMAHLTNNYYKAPIHRVKWVNAERQSLPFFVNLGYDSVIDPFDPREPNG
KSDREPLSYGDYLQNGLVSLINKNGQT
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 chain1blz Chain A Residue 333 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1blz Structure of isopenicillin N synthase complexed with substrate and the mechanism of penicillin formation.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		R87 S183 I187 Y189 H214 D216 S281 F285
Binding residue
(residue number reindexed from 1)		R83 S179 I183 Y185 H210 D212 S277 F281
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) L186 F211 H214 D216 H270
Catalytic site (residue number reindexed from 1) L182 F207 H210 D212 H266
Enzyme Commision number 1.21.3.1: isopenicillin-N synthase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0016216 isopenicillin-N synthase activity
GO:0016491 oxidoreductase activity
GO:0031418 L-ascorbic acid binding
GO:0046872 metal ion binding
Biological Process
GO:0009058 biosynthetic 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:1blz, PDBe:1blz, PDBj:1blz
PDBsum1blz
PubMed9194566
UniProtP05326|IPNA_EMENI Isopenicillin N synthase (Gene Name=ipnA)

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