Structure of PDB 6a2c Chain A Binding Site BS01

Receptor Information
>6a2c Chain A (length=518) Species: 35974 (Santalum album) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NYPPNLWDYEFLQSLGDEKHLKLADKLKEEVKSLIKQTMEPLTKLEFIDT
VRRLGLKYQFETEVKEAVVMVSKYENDAWWIDNLHATSLRFRIMRENGIF
VPQDVFERFKDTDGFKNQLCEDVKGLLSLYEASFLGWEGEDILDEARTFA
TSKLKSIEGKIPSPSLAKKVSHALDLPLHWRTIRYEARWFIDTYEEEEDV
NLTLLRYAKLDFNIVQSFHQKEIGRLSRWWVGTGLDKMPFARNGLIQSYM
YAIGMLFEPNLGEVREMEAKVGALITTIDDVYDVYGTMEELELFTDITNR
WDISKADQLPRNIRMPLLTMFNTSNDIGYWALKERGFNGIPCTAKVWSDQ
LKSYTKEAKWFHEGHKPTLEEYLDNALVSIGFPNLLVTSYLLTVENPTKE
KLDYVNSLPLFVRASCILCRIINDLGTSPDEDNLKSIQCYMNEAGASQEV
AREHIEGLVRMWWKRLNKCLFEPSPFAEPFLSFTVNVVRGSHFFYQYAES
WTKKQGMSVLIHPIPLNE
Ligand information
Ligand IDFPP
InChIInChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+
InChIKeyVWFJDQUYCIWHTN-YFVJMOTDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O
ACDLabs 10.04O=P(OC/C=C(/CC\C=C(/C)CC\C=C(/C)C)C)(OP(=O)(O)O)O
OpenEye OEToolkits 1.5.0CC(=CCC/C(=C/CC/C(=C/CO[P@@](=O)(O)OP(=O)(O)O)/C)/C)C
CACTVS 3.341CC(C)=CCCC(/C)=C/CCC(/C)=C/CO[P@](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)C)C
FormulaC15 H28 O7 P2
NameFARNESYL DIPHOSPHATE
ChEMBLCHEMBL69330
DrugBankDB07780
ZINCZINC000012494625
PDB chain6a2c Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6a2c Crystal structure of a synthase 2 from santalum album in complex with lig2
Resolution1.94 Å
Binding residue
(original residue number in PDB)		S285 Y288 G309 D316 I417 L422 R457 N460
Binding residue
(residue number reindexed from 1)		S248 Y251 G272 D279 I380 L385 R420 N423
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R279 Y288 G309 D316 D320 S416 I417 G418 R457 N460 T464 E468 Y536
Catalytic site (residue number reindexed from 1) R242 Y251 G272 D279 D283 S379 I380 G381 R420 N423 T427 E431 Y495
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0010333 terpene synthase activity
GO:0016829 lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0016102 diterpenoid biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6a2c, PDBe:6a2c, PDBj:6a2c
PDBsum6a2c
PubMed
UniProtA0A0A0RCB5

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