Structure of PDB 7dbl Chain B Binding Site BS01

Receptor Information
>7dbl Chain B (length=418) Species: 5074 (Penicillium brevicompactum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TEKFTITEHLVPGSHIREYPGSTVNQEDVLKIHVKQYTPKREGPVPDDAI
TFIATHGVGLPKELYEPLWDELLDQASGFHIRAIWMADVASMNQSGIHNE
DKLSMDCSWMDHARDLLLMINHFRDQMPRPLVGIGHAFGGNIITNLAYLH
PRLFTTLLLLDPLIQLSPPSLGFGTDAPSAINYTLWRDDVWPSREVAIRA
NRAIMQGMDPRCLDRMTKHFFRDLPTPLYPDVEAIKALFGTTADSTTTPV
TLTTPKYHELVAQIRQNFNARDPKTGRIEVPRDTHADMDPLVAYIPLYRP
EPRSTFRRLETLRPSCLWVIAGATFLNIDEIREGVKICGSGIGGSGGVPD
GRVREVVLPGFGHLMPFQEVKTVAETCIVWLQQEMDRFRQTERQWKEDRD
GKSHLAVEENWYKVLKPI
Ligand information
Ligand IDMOA
InChIInChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
InChIKeyHPNSFSBZBAHARI-RUDMXATFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1c(C)c2COC(=O)c2c(O)c1C\C=C(C)\CCC(O)=O
OpenEye OEToolkits 1.5.0Cc1c2c(c(c(c1OC)CC=C(C)CCC(=O)O)O)C(=O)OC2
OpenEye OEToolkits 1.5.0Cc1c2c(c(c(c1OC)C\C=C(/C)\CCC(=O)O)O)C(=O)OC2
CACTVS 3.341COc1c(C)c2COC(=O)c2c(O)c1CC=C(C)CCC(O)=O
ACDLabs 10.04O=C1OCc2c1c(O)c(c(OC)c2C)C\C=C(/C)CCC(=O)O
FormulaC17 H20 O6
NameMYCOPHENOLIC ACID;
6-(1,3-DIHYDRO-7-HYDROXY-5-METHOXY-4-METHYL-1-OXOISOBENZOFURAN-6-YL)-4-METHYL-4-HEXANOIC ACID
ChEMBLCHEMBL866
DrugBankDB01024
ZINCZINC000000001758
PDB chain7dbl Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7dbl Structural basis for substrate specificity of the peroxisomal acyl-CoA hydrolase MpaH' involved in mycophenolic acid biosynthesis.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		G59 V60 A139 F140 L165 Q167 P171 I183 Q265 R301 F327 L328 H365
Binding residue
(residue number reindexed from 1)		G57 V58 A137 F138 L163 Q165 P169 I181 Q263 R299 F325 L326 H363
Annotation score5
Enzymatic activity
Enzyme Commision number 3.1.1.-
Gene Ontology
Molecular Function
GO:0016218 polyketide synthase activity
GO:0016787 hydrolase activity
GO:0047617 fatty acyl-CoA hydrolase activity
Biological Process
GO:0016114 terpenoid biosynthetic process
GO:0017000 antibiotic biosynthetic process
GO:0072330 monocarboxylic acid biosynthetic process
GO:0140722 mycophenolic acid biosynthetic process
Cellular Component
GO:0005777 peroxisome
GO:0005782 peroxisomal matrix

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7dbl, PDBe:7dbl, PDBj:7dbl
PDBsum7dbl
PubMed33843134
UniProtA0A0B5LB55|MPAH2_PENBR Type I acyl-CoA thioesterase mpaH' (Gene Name=mpaH')

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