Structure of PDB 2d81 Chain A Binding Site BS01

Receptor Information
>2d81 Chain A (length=318) Species: 28572 (Talaromyces funiculosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TALPAFNVNPNSVSVSGLASGGYMAAQLGVAYSDVFNVGFGVFAGGPYDC
ARNQYYTSCMYNGYPSITTPTANMKSWSGNQIASVANLGQRKIYMWTGSS
DTTVGPNVMNQLKAQLGNFDNSANVSYVTTTGAVHTFPTDFNGAGDNSCS
LSTSPYISNCNYDGAGAALKWIYGSLNARNTGTLSGSVLSFAQSGSYGAN
GMDTTGYLYVPQSCASGATVCSLHVALHGCLQSYSSIGSRFIQNTGYNKW
ADTNNMIILYPQAIPDYTIHAIWNGGVLSNPNGCWDWVGWYGSNADQIGG
VQMAAIVGQVKQIVSGFQ
Ligand information
Ligand IDRB3
InChIInChI=1S/C13H22O7/c1-8(14)5-12(16)19-10(3)7-13(17)20-9(2)6-11(15)18-4/h8-10,14H,5-7H2,1-4H3/t8-,9-,10-/m1/s1
InChIKeyWGAHBMKAEWUQKL-OPRDCNLKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC)O
ACDLabs 10.04O=C(OC(C)CC(=O)OC(CC(=O)OC)C)CC(O)C
CACTVS 3.341COC(=O)C[CH](C)OC(=O)C[CH](C)OC(=O)C[CH](C)O
CACTVS 3.341COC(=O)C[C@@H](C)OC(=O)C[C@@H](C)OC(=O)C[C@@H](C)O
OpenEye OEToolkits 1.5.0C[C@H](CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)OC)O
FormulaC13 H22 O7
Name(1R)-3-{[(1R)-3-METHOXY-1-METHYL-3-OXOPROPYL]OXY}-1-METHYL-3-OXOPROPYL (3R)-3-HYDROXYBUTANOATE;
METHYL (3R)-3-{[(3R)-3-{[(3R)-3-HYDROXYBUTANOYL]OXY}BUTANOYL]OXY}BUTANOATE
ChEMBL
DrugBankDB04773
ZINCZINC000058638370
PDB chain2d81 Chain A Residue 451 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2d81 The Crystal Structure of Polyhydroxybutyrate Depolymerase from Penicillium funiculosum Provides Insights into the Recognition and Degradation of Biopolyesters
Resolution1.66 Å
Binding residue
(original residue number in PDB)		Y76 M80 C250 S299 P301 C304 W307 W310
Binding residue
(residue number reindexed from 1)		Y56 M60 C230 S279 P281 C284 W287 W290
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.1.75: poly(3-hydroxybutyrate) depolymerase.
Gene Ontology
Molecular Function
GO:0052689 carboxylic ester hydrolase activity
Biological Process
GO:0016042 lipid catabolic process
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2d81, PDBe:2d81, PDBj:2d81
PDBsum2d81
PubMed16405909
UniProtB2NHN2|PHAZ_TALFU Polyhydroxybutyrate depolymerase (Gene Name=phaZ)

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