Structure of PDB 2vsu Chain D Binding Site BS01

Receptor Information
>2vsu Chain D (length=247) Species: 294 (Pseudomonas fluorescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TYEGRWKTVKVEIEDGIAFVILNRPEKRNAMSPTLNREMIDVLETLEQDP
AAGVLVLTGAGEAWTAGMDLKEYFREVDAGPEILQEKIRREASQWQWKLL
RMYAKPTIAMVNGWCFGGGFAPLVACDLAICADEATFGLSEINWGIPPGN
LVSKAMADTVGHRQSLYYIMTGKTFGGQKAAEMGLVNESVPLAQLREVTI
ELARNLLEKNPVVLRAAKHGFKRCRELTWEQNEDYLYAKLDQSRLLD
Ligand information
Ligand IDACO
InChIInChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKeyZSLZBFCDCINBPY-ZSJPKINUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC23 H38 N7 O17 P3 S
NameACETYL COENZYME *A
ChEMBLCHEMBL1230809
DrugBank
ZINCZINC000008551095
PDB chain2vsu Chain D Residue 1250 [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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PDB2vsu A Ternary Complex of Hydroxycinnamoyl-Coa Hydratase-Lyase (Hchl) with Acetyl-Coa and Vanillin Gives Insights Into Substrate Specificity and Mechanism.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		K29 R30 A32 A68 G69 M70 D71 L72 W116 F118 G120 S142
Binding residue
(residue number reindexed from 1)		K27 R28 A30 A66 G67 M68 D69 L70 W114 F116 G118 S140
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) M70 Y75 D80 R92 Q96 G120 A123 S142 E143 I148 P150 G151 Y239 D249
Catalytic site (residue number reindexed from 1) M68 Y73 D78 R90 Q94 G118 A121 S140 E141 I146 P148 G149 Y237 D247
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2vsu, PDBe:2vsu, PDBj:2vsu
PDBsum2vsu
PubMed18479250
UniProtO69762|HCHL_PSEFL Hydroxycinnamoyl-CoA hydratase-lyase

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