Structure of PDB 6a2d Chain B Binding Site BS01

Receptor Information
>6a2d Chain B (length=510) Species: 35974 (Santalum album) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YPPNLWDYEFLQSLGDHLKLADKLKEEVKSLIKQTMEPLTKLEFIDTVRR
LGLKYQFETEVKEAVVMVSKYENDAWWIDNLHATSLRFRIMRENGIFVPQ
DVFERFKDTDGFKNQLCEDVKGLLSLYEASFLGWEGEDILDEARTFATSK
LKSIEGKIPSPSLAKKVSHALDLPLHWRTIRYEARWFIDTYEEEEDVNLT
LLRYAKLDFNIVQSFHQKEIGRLSRWWVGTGLDKMPFARNGLIQSYMYAI
GMLFEPNLGEVREMEAKVGALITTIDDVYDVYGTMEELELFTDITNRWDI
SKADQLPRNIRMPLLTMFNTSNDIGYWALKERGFNGIPCTAKVWSDQLKS
YTKEAKWFHEGHKPTLEEYLDNALVSIGFPNLLVTSYLLTVENPTKEKLD
YVNSLPLFVRASCILCRIINDLGTKSIQCYMNASQEVAREHIEGLVRMWW
KRLNKCLFEPSPFAEPFLSFTVNVVRGSHFFYQYGDGYGNAESWTKKQGM
SVLIHPIPLN
Ligand information
Ligand ID6R2
InChIInChI=1S/C16H28Cl2O6P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-26(22,23)16(17,18)25(19,20)21/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,22,23)(H2,19,20,21)/b14-9+,15-11+
InChIKeySCZVAQFGXARGRA-YFVJMOTDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC(=CCC/C(=C/CC/C(=C/COP(=O)(C(P(=O)(O)O)(Cl)Cl)O)/C)/C)C
CACTVS 3.385CC(C)=CCCC(/C)=C/CCC(/C)=C/CO[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O
CACTVS 3.385CC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O
OpenEye OEToolkits 2.0.5CC(=CCCC(=CCCC(=CCOP(=O)(C(P(=O)(O)O)(Cl)Cl)O)C)C)C
FormulaC16 H28 Cl2 O6 P2
Name[bis(chloranyl)-[oxidanyl-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]methyl]phosphonic acid
ChEMBL
DrugBank
ZINC
PDB chain6a2d Chain B Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6a2d Crystal structure of a synthase 2 from santalum album
Resolution1.96 Å
Binding residue
(original residue number in PDB)		Y288 D316 L422 R457 N460
Binding residue
(residue number reindexed from 1)		Y248 D276 L382 R417 N420
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R279 Y288 G309 D316 D320 S416 I417 G418 R457 N460 T464 Y536 D540 Y542
Catalytic site (residue number reindexed from 1) R239 Y248 G269 D276 D280 S376 I377 G378 R417 N420 T424 Y482 D486 Y488
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6a2d, PDBe:6a2d, PDBj:6a2d
PDBsum6a2d
PubMed
UniProtA0A0A0RCB5

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