Structure of PDB 2fpc Chain A Binding Site BS01

Receptor Information
>2fpc Chain A (length=302) Species: 4060 (Rauvolfia serpentina) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEILIEAPSYAPNSFTFDSTNKGFYTSVQDGRVIKYEGPNSGFVDFAYAS
PYWNKAFCENSTDAEKRPLCGRTYDISYNLQNNQLYIVDCYYHLSVVGSE
GGHATQLATSVDGVPFKWLYAVTVDQRTGIVYFTDVSTLYDDRGVQQIMD
TSDKTGRLIKYDPSTKETTLLLKELHVPGGAEVSADSSFVLVAEFLSHQI
VKYWLEGPKKGTAEVLVKIPNPGNIKRNADGHFWVSSSEELDGNMHGRVD
PKGIKFDEFGNILEVIPLPPPFAGEHFEQIQEHDGLLYIGTLFHGSVGIL
VY
Ligand information
Ligand IDSCG
InChIInChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1
InChIKeyCSKKDSFETGLMSB-NRZPKYKESA-N
SMILES
SoftwareSMILES
CACTVS 3.341COC(=O)C1=CO[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](C=C)[CH]1CC=O
OpenEye OEToolkits 1.5.0COC(=O)C1=COC(C(C1CC=O)C=C)OC2C(C(C(C(O2)CO)O)O)O
CACTVS 3.341COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1CC=O
ACDLabs 10.04O=CCC2C(C(=O)OC)=COC(OC1OC(C(O)C(O)C1O)CO)C2\C=C
OpenEye OEToolkits 1.5.0COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC=O)C=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
FormulaC17 H24 O10
NameSecologanin;
METHYL (2S,3R,4S)-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-(2-OXOETHYL)-3-VINYL-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE
ChEMBLCHEMBL1235867
DrugBank
ZINCZINC000004095728
PDB chain2fpc Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2fpc The structure of Rauvolfia serpentina strictosidine synthase is a novel six-bladed beta-propeller fold in plant proteins
Resolution3.0 Å
Binding residue
(original residue number in PDB)		W149 M276 H277 H307 E309 L323 F324
Binding residue
(residue number reindexed from 1)		W118 M245 H246 H276 E278 L292 F293
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) E309
Catalytic site (residue number reindexed from 1) E278
Enzyme Commision number 4.3.3.2: Transferred entry: 3.5.99.13.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0016844 strictosidine synthase activity
Biological Process
GO:0009058 biosynthetic process
GO:0009820 alkaloid metabolic process
Cellular Component
GO:0005773 vacuole
GO:0012505 endomembrane system

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2fpc, PDBe:2fpc, PDBj:2fpc
PDBsum2fpc
PubMed16531499
UniProtP68175|STSY_RAUSE Strictosidine synthase (Gene Name=STR1)

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