Structure of PDB 5ybo Chain B Binding Site BS03

Receptor Information
>5ybo Chain B (length=285) Species: 104259 (Penicillium brasilianum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLVPRGSHMPPRLQRFPASADEIFAAFQEDGCVVIEGFISPEQVARFSQE
VDPAMEKIPVEVTNNGNSNDRTKRFSKCVIASPTFRNEIIESDLMHELCD
RVFSKPGEGMGYHFNDNMVIEVQPGAPAQRLHRDQELYPWWNSMGPAGPE
CVINFFCAVTPFTEENGATRLVPGSHLWPEFTQINERDCPQFGKIETVPA
MQPGDCYLMSGKVIHGAGHTTTDRRRALALAIIRRELRPMQAFSLSVPMK
LAREMSERSQTMFGFRSHFWGNDGKDIAHHLGLIS
Ligand information
Ligand ID8SX
InChIInChI=1S/C26H36O7/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/h15-16,31H,1,9-13H2,2-8H3/t15-,16+,22-,23-,24+,25+,26+/m1/s1
InChIKeyXBLDTXYFLHSWHN-RFMSQVAGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(C2CCC3(C(C2(CCC(=O)O1)C)CC4(C(=C)C3(C(=O)C(C4=O)(C)O)C(=O)OC)C)C)C
CACTVS 3.385COC(=O)[C]12C(=C)[C](C)(C[CH]3[C]4(C)CCC(=O)OC(C)(C)[CH]4CC[C]13C)C(=O)[C](C)(O)C2=O
OpenEye OEToolkits 2.0.6C[C@@]12CCC(=O)OC([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
CACTVS 3.385COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3[C@]4(C)CCC(=O)OC(C)(C)[C@H]4CC[C@]13C)C(=O)[C@](C)(O)C2=O
FormulaC26 H36 O7
Namepreaustinoid A1
ChEMBL
DrugBank
ZINC
PDB chain5ybo 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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PDB5ybo Structure function and engineering of multifunctional non-heme iron dependent oxygenases in fungal meroterpenoid biosynthesis.
Resolution2.204 Å
Binding residue
(original residue number in PDB)		S66 N67 R72 M116 Q127 H130 D132 N152 A232
Binding residue
(residue number reindexed from 1)		S68 N69 R74 M118 Q129 H132 D134 N154 A231
Annotation score5
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:5ybo, PDBe:5ybo, PDBj:5ybo
PDBsum5ybo
PubMed29317628
UniProtA0A1E1FFL0|PRHA_PENBI Multifunctional dioxygenase prhA (Gene Name=prhA)

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