Structure of PDB 4btv Chain B Binding Site BS01

Receptor Information
>4btv Chain B (length=329) Species: 29443 (Paucimonas lemoignei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTCGTNSGFVCKGTQTQYAGGFAPGVGYGGFGGGSCTATKTPVIFIHGNG
DNAISFDMPPGNVSGYGTPARSVYAELKARGYNDCEIFGVTYLSSSEQGS
AQYNYHSSTKYAIIKTFIDKVKAYTGKSQVDIVAHAMGVSMSLATLQYYN
NWTSVRKFINLAGGIRGLYSCYYTGYANAAAPTCGSQNYYNSYTFGFFPE
GWYYGVWVSNPWTGSGSTNSMRDMPAKRTAVSFYTLSAGFKDQVGCATAS
FWAGCDSAAKFASTTSNVKAQINVGAGSNANAGGGDTTNGVGHFRTKTNT
GAIIQRMLLTTCTGLDCAAEYTTGPKAAY
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 chain4btv Chain B Residue 1343 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4btv Biochemical Analysis and Structure Determination of Paucimonas Lemoignei Poly(3-Hydroxybutyrate) (Phb) Depolymerase Phaz7 Muteins Reveal the Phb Binding Site and Details of Substrate-Enzyme Interactions.
Resolution1.594 Å
Binding residue
(original residue number in PDB)		Y176 P182 S186 N188 Y189 Y190 F195
Binding residue
(residue number reindexed from 1)		Y176 P182 S186 N188 Y189 Y190 F195
Annotation score3
Enzymatic activity
Enzyme Commision number 3.1.1.75: poly(3-hydroxybutyrate) depolymerase.
Gene Ontology
Molecular Function
GO:0016298 lipase activity
GO:0016787 hydrolase activity
Biological Process
GO:0016042 lipid catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4btv, PDBe:4btv, PDBj:4btv
PDBsum4btv
PubMed24007310
UniProtQ939Q9

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