Structure of PDB 5fuk Chain B Binding Site BS03

Receptor Information
>5fuk Chain B (length=234) Species: 182057 (Marasmius rotula) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAHPWKAPGPNDSRGPCPGLNTLANHGFLPRNGRNISVPMIVKAGFEGYN
VQSDILILAGKIGMLTSREADTISLEDLKLHGTIEHDASLSREDVAIGDN
LHFNEAIFTTLANSNPGADVYNISSAAQVQHDRLADSLARNPNVTNTDLT
ATIRSSESAFFLTVMSAGDPLRGEAPKKFVNVFFREERMPIKEGWKRSTT
PITIPLLGPIIERITELSDWKPTGDNCGAIVLSP
Ligand information
Ligand IDRNP
InChIInChI=1S/C16H19NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-10,12,14,18H,11H2,1-2H3/b17-10-/t14-/m1/s1
InChIKeyLLOTXRYLQVWOGC-AYCSXLNKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)N=C[CH](O)COc1cccc2ccccc12
ACDLabs 10.04N(=C\C(O)COc2cccc1ccccc12)\C(C)C
OpenEye OEToolkits 1.5.0CC(C)N=CC(COc1cccc2c1cccc2)O
CACTVS 3.341CC(C)N=C[C@@H](O)COc1cccc2ccccc12
OpenEye OEToolkits 1.5.0CC(C)N=C[C@H](COc1cccc2c1cccc2)O
FormulaC16 H19 N O2
Name(1E,2R)-1-(ISOPROPYLIMINO)-3-(1-NAPHTHYLOXY)PROPAN-2-OL
ChEMBL
DrugBank
ZINCZINC000033445765
PDB chain5fuk Chain B Residue 1238 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5fuk Dimeric Heme Peroxygenase from Marasmius Rotula
Resolution1.55 Å
Binding residue
(original residue number in PDB)		I62 I153 S156
Binding residue
(residue number reindexed from 1)		I62 I153 S156
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H86 D87
Catalytic site (residue number reindexed from 1) H86 D87
Enzyme Commision number 1.11.2.1: unspecific peroxygenase.
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0046872 metal ion binding
Biological Process
GO:0098869 cellular oxidant detoxification

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Molecular Function
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Biological Process
External links
PDB RCSB:5fuk, PDBe:5fuk, PDBj:5fuk
PDBsum5fuk
PubMed
UniProtA0A023H437

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