Structure of PDB 7poy Chain A Binding Site BS04

Receptor Information
>7poy 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
LCQKTKEFHMSITPEEKWDLAIRAYNKEHQDQVRAGYYLSIPGKKAVESF
CYLNPNFTPDHPRIQAKTPTHEVNVWPDETKHPGFQDFAEQYYWDVFGLS
SALLKGYALALGKEENFFARHFKPDDTLASVVLIRYPYLDPYPEAAIKTA
ADGTKLSFEWHEDVSLITVLYQSNVQNLQVETAAGYQDIEADDTGYLINC
GSYMAHLTNNYYKAPIHRVKWVNAERQSLPFFVNLGYDSVIDPFDPREPN
GKSDREPLSYGDYLQNGLVSLINKNGQT
Ligand information
Ligand ID81T
InChIInChI=1S/C10H20N2O2/c1-7(13)11-8-6-9(2,3)12(14)10(8,4)5/h8,14H,6H2,1-5H3,(H,11,13)/t8-/m1/s1
InChIKeyKYBFUZFDBKACCD-MRVPVSSYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)N[CH]1CC(C)(C)N(O)C1(C)C
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H]1CC(N(C1(C)C)O)(C)C
CACTVS 3.385CC(=O)N[C@@H]1CC(C)(C)N(O)C1(C)C
OpenEye OEToolkits 2.0.7CC(=O)NC1CC(N(C1(C)C)O)(C)C
FormulaC10 H20 N2 O2
Name~{N}-[(3~{R})-2,2,5,5-tetramethyl-1-oxidanyl-pyrrolidin-3-yl]ethanamide
ChEMBL
DrugBank
ZINC
PDB chain7poy 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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PDB7poy Spectroscopic studies reveal details of substrate-induced conformational changes distant from the active site in isopenicillin N synthase.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		V51 C55 Y224 D246
Binding residue
(residue number reindexed from 1)		V48 C52 Y221 D243
Annotation score1
Enzymatic activity
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:7poy, PDBe:7poy, PDBj:7poy
PDBsum7poy
PubMed35835215
UniProtP05326|IPNA_EMENI Isopenicillin N synthase (Gene Name=ipnA)

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