Structure of PDB 2vss Chain D Binding Site BS02

Receptor Information
>2vss Chain D (length=246) Species: 294 (Pseudomonas fluorescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TYEGRWKTVKVEIEDGIAFVILNRPEKRNAMSPTLNREMIDVLETLEQDP
AAGVLVLTGAGEAWTAGMDLKEYFREVDAGPEILQEKIRREASQWQWKLL
RMYAKPTIAMVNGWCFGGGFSPLVACDLAICADEATFGLSEINWGIPPGN
LVSKAMADTVGHRQSLYYIMTGKTFGGQKAAEMGLVNESVPLAQLREVTI
ELARNLLEKNPVVLRAAKHGFKRCRELTWEQNEDYLYAKLDQSRLL
Ligand information
Ligand IDV55
InChIInChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
InChIKeyMWOOGOJBHIARFG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1cc(C=O)ccc1O
OpenEye OEToolkits 1.5.0COc1cc(ccc1O)C=O
ACDLabs 10.04O=Cc1cc(OC)c(O)cc1
FormulaC8 H8 O3
Name4-hydroxy-3-methoxybenzaldehyde;
p-vanillin
ChEMBLCHEMBL13883
DrugBank
ZINCZINC000002567933
PDB chain2vss Chain D Residue 1250 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2vss A Ternary Complex of Hydroxycinnamoyl-Coa Hydratase-Lyase (Hchl) with Acetyl-Coa and Vanillin Gives Insights Into Substrate Specificity and Mechanism.
Resolution2.22 Å
Binding residue
(original residue number in PDB)		M70 Y75 F76 Q98 E143 G151 N152
Binding residue
(residue number reindexed from 1)		M68 Y73 F74 Q96 E141 G149 N150
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) M70 Y75 D80 R92 Q96 G120 S123 S142 E143 I148 P150 G151 Y239
Catalytic site (residue number reindexed from 1) M68 Y73 D78 R90 Q94 G118 S121 S140 E141 I146 P148 G149 Y237
Enzyme Commision number 4.1.2.61: feruloyl-CoA hydratase/lyase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016829 lyase activity
GO:0050547 feruloyl-CoA hydratase/lyase activity
Biological Process
GO:0008300 isoprenoid catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:2vss, PDBe:2vss, PDBj:2vss
PDBsum2vss
PubMed18479250
UniProtO69762|HCHL_PSEFL Hydroxycinnamoyl-CoA hydratase-lyase

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