Structure of PDB 6zak Chain A Binding Site BS02

Receptor Information
>6zak 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
ADGTKLSFEWHEDVSLITVLYQSNVQNLQVETAAGYQDIEADDTGYLINC
GSYMAHLTNNYYKAPIHRVKWVNAERQSLPFFVNLGYDSVIDPFDPREPN
GKSDREPLSYGDYLQNGLVSLINKNGQT
Ligand information
Ligand IDVVO
InChIInChI=1S/O.V/q;+2
InChIKeyMHHDXUNFNAZUGB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01
OpenEye OEToolkits 2.0.6		O=[V+2]
CACTVS 3.385O=[V++]
FormulaO V
Nameoxovanadium(2+)
ChEMBL
DrugBank
ZINC
PDB chain6zak Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6zak Room temperature XFEL Isopenicillin N synthase structure in complex with the Fe(IV)=O mimic VO and ACV.
Resolution1.54 Å
Binding residue
(original residue number in PDB)		H214 D216 H270
Binding residue
(residue number reindexed from 1)		H211 D213 H267
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:6zak, PDBe:6zak, PDBj:6zak
PDBsum6zak
PubMed
UniProtP05326|IPNA_EMENI Isopenicillin N synthase (Gene Name=ipnA)

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