Structure of PDB 6zam Chain A Binding Site BS03

Receptor Information
>6zam 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 IDW6Z
InChIInChI=1S/C3H5F3O2/c1-2(7,8)3(4,5)6/h7-8H,1H3
InChIKeyBQAKXJSYMYZORI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(F)(F)F)(O)O
CACTVS 3.385CC(O)(O)C(F)(F)F
FormulaC3 H5 F3 O2
Name1,1,1-tris(fluoranyl)propane-2,2-diol
ChEMBL
DrugBank
ZINC
PDB chain6zam 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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PDB6zam X-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		Q52 C55 Q56
Binding residue
(residue number reindexed from 1)		Q49 C52 Q53
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F211 H214 D216 H270
Catalytic site (residue number reindexed from 1) F208 H211 D213 H267
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:6zam, PDBe:6zam, PDBj:6zam
PDBsum6zam
PubMed34417180
UniProtP05326|IPNA_EMENI Isopenicillin N synthase (Gene Name=ipnA)

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