Structure of PDB 5ybt Chain A Binding Site BS03

Receptor Information
>5ybt Chain A (length=293) Species: 104259 (Penicillium brasilianum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVPGSHMPPRLQRFPATASADEIFAAFQEDGCVVIEGFISPEQVARFSQE
VDPAMEKIPVEVTNSNDRTKRFSKCVIASPTFRNEIIESDLMHELCDRVF
SKPGEGMGYHFNDNMVIEVQPGAPAQRLHRDQELYPWWNSMGPAGPECLI
NFFCAVTPFTEENGATRLVPGSHLWPEFTQINERDCPQFGKIETVPAIMQ
PGDCYLMSGKVIHGAGHNATTTDRRRALALSIIRRELRPVQAFSLSVPMK
LAREMSERSQTMFGFRSSVQHCVDMVHFWGNDGKDIAHHLGLI
Ligand information
Ligand ID8TC
InChIInChI=1S/C26H38O6/c1-14-23(5)13-16-22(4)11-10-17(27)21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-17,27,31H,1,9-13H2,2-8H3/t15-,16+,17-,22-,23-,24+,25+,26+/m1/s1
InChIKeyNNHHTFDBMMPBSL-JFPRQHOTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@]12CC[C@H](C([C@H]1CC[C@]3([C@H]2C[C@@]4(C(=C)[C@]3(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)C)(C)C)O
CACTVS 3.385COC(=O)[C]12C(=C)[C](C)(C[CH]3[C]4(C)CC[CH](O)C(C)(C)[CH]4CC[C]13C)C(=O)[C](C)(O)C2=O
CACTVS 3.385COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3[C@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]13C)C(=O)[C@](C)(O)C2=O
OpenEye OEToolkits 2.0.6CC1(C2CCC3(C(C2(CCC1O)C)CC4(C(=C)C3(C(=O)C(C4=O)(C)O)C(=O)OC)C)C)C
FormulaC26 H38 O6
Nameberkeleyone A
ChEMBLCHEMBL1911627
DrugBank
ZINCZINC000073169571
PDB chain5ybt Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5ybt Structure function and engineering of multifunctional non-heme iron dependent oxygenases in fungal meroterpenoid biosynthesis.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		S66 M116 Q127 R128 H130 D132 N152 S232
Binding residue
(residue number reindexed from 1)		S65 M115 Q126 R127 H129 D131 N151 S231
Annotation score3
Enzymatic activity
Enzyme Commision number 1.14.11.-
Gene Ontology
Molecular Function
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0016114 terpenoid biosynthetic process
GO:0140874 paraherquonin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5ybt, PDBe:5ybt, PDBj:5ybt
PDBsum5ybt
PubMed29317628
UniProtA0A1E1FFL0|PRHA_PENBI Multifunctional dioxygenase prhA (Gene Name=prhA)

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