Structure of PDB 5ybq Chain A Binding Site BS03

Receptor Information
>5ybq Chain A (length=295) Species: 104259 (Penicillium brasilianum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVPGSHMPPRLQRFPATASADEIFAAFQEDGCVVIEGFISPEQVARFSQE
VDPAMEKIPVEVTNNNSNDRTKRFSKCVIASPTFRNEIIESDLMHELCDR
VFSKPGEGMGYHFNDNMVIEVQPGAPAQRLHRDQELYPWWNSMGPAGPEC
LINFFCAVTPFTEENGATRLVPGSHLWPEFTQINERDCPQFGKIETVPAI
MQPGDCYLMSGKVIHGAGHNATTTDRRRALALSIIRRELRPMQAFSLSVP
MKLAREMSERSQTMFGFRSSVQHCVDMVHFWGNDGKDIAHHLGLI
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 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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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)		R72 M116 H130 D132 N152 S232
Binding residue
(residue number reindexed from 1)		R73 M117 H131 D133 N153 S233
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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