Structure of PDB 5ybq Chain B Binding Site BS03

Receptor Information
>5ybq Chain B (length=288) Species: 104259 (Penicillium brasilianum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLVPRGSHMPRLQRFPATASADEIFAAFQEDGCVVIEGFISPEQVARFSQ
EVDPAMEKIPVEVTNNGNSNDRTKRFSKCVIASPTFRNEIIESDLMHELC
DRVFSKPGEGMGYHFNDNMVIEVQPGAPAQRLHRDQELYPWWNSMGPAGP
ECLINFFCAVTPFTEENGATRLVPGSHLWPEFTQINERDCPQFGKIETVP
IMQPGDCYLMSGKVIHGAGHNATTTDRRRALALSIIRRELRPMQAFSLSV
PMKLAREMSERSQTMFGFRSSVFWGNDGKDIAHHLGLI
Ligand information
Ligand ID8T0
InChIInChI=1S/C26H34O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h10-11,15-16,31H,1,9,12-13H2,2-8H3/t15-,16+,22-,23-,24+,25+,26+/m1/s1
InChIKeySGTJQTPUMKGFFZ-RFMSQVAGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@]12CC[C@H]3[C@]([C@@H]1C[C@@]4(C(=C)[C@]2(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)(C=CC(=O)OC3(C)C)C
CACTVS 3.385COC(=O)[C@@]12C(=C)[C@@](C)(C[C@@H]3[C@]1(C)CC[C@@H]4C(C)(C)OC(=O)C=C[C@@]34C)C(=O)[C@](C)(O)C2=O
CACTVS 3.385COC(=O)[C]12C(=C)[C](C)(C[CH]3[C]1(C)CC[CH]4C(C)(C)OC(=O)C=C[C]34C)C(=O)[C](C)(O)C2=O
OpenEye OEToolkits 2.0.6CC1(C2CCC3(C(C2(C=CC(=O)O1)C)CC4(C(=C)C3(C(=O)C(C4=O)(C)O)C(=O)OC)C)C)C
FormulaC26 H34 O7
Namepreaustinoid A2
ChEMBLCHEMBL4519119
DrugBank
ZINC
PDB chain5ybq Chain B 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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PDB5ybq Structure function and engineering of multifunctional non-heme iron dependent oxygenases in fungal meroterpenoid biosynthesis.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		N67 R72 M116 Q127 H130 D132 L150 S232 M241
Binding residue
(residue number reindexed from 1)		N70 R75 M119 Q130 H133 D135 L153 S234 M243
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:5ybq, PDBe:5ybq, PDBj:5ybq
PDBsum5ybq
PubMed29317628
UniProtA0A1E1FFL0|PRHA_PENBI Multifunctional dioxygenase prhA (Gene Name=prhA)

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