Structure of PDB 6a1d Chain A Binding Site BS01

Receptor Information
>6a1d Chain A (length=516) Species: 35974 (Santalum album) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANLWDYDFLQSLGRHSSVTEEHVGLAEKLKGEVKSLITGPMEPLAKLEFI
DSVRRLGLKYQFETEMKEALANISKDGYDSWWVDNLRATALRFRLLRENG
IFVPQDVFERFQNKETGKFKNELCEDVKGLLNLYEASFLGWEGEDILDEA
RTFSTAQLKNVEGKISSPNLAKIVHHALDLPLHWRAIRYEARWFIDIYED
EEDMNPTLLKYAKLDFNIVQSFHQAEIGRLARWWVGTGLDKLPFARNGLI
QSYMYAIGMLFEPHLGEVREMEAKVGALITTIDDVYDVYGTMEELELFTD
ITERWDINRVDQLPRNIRMPLLTMFNTSNDIGYWALKERGFNGIPYTAKV
WADQLKSYTKEAKWFHEGHKPTLEEYLENALVSIGFPNLLVTSYLLTVDN
PTKEKLDYVDSLPLFVRASCILCRIINDLGTLKSIQCYMNETGASQEVAR
EHIEGLVRMWWKRLNKCLFEPSPFTEPFLSFTINVVRGSHFFYQYNAESW
TKNQGMSVLIHPITLD
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 chain6a1d Chain A Residue 601 [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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PDB6a1d Crystal structure of a synthase 1 from Santalum album in complex with ligand
Resolution1.78 Å
Binding residue
(original residue number in PDB)		Y288 A289 I312 D316 D320 L422 R457 N460 K476 Y536
Binding residue
(residue number reindexed from 1)		Y255 A256 I279 D283 D287 L389 R424 N427 K433 Y493
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R279 Y288 G309 D316 D320 S416 I417 G418 R457 N460 T464 Y536
Catalytic site (residue number reindexed from 1) R246 Y255 G276 D283 D287 S383 I384 G385 R424 N427 T431 Y493
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:6a1d, PDBe:6a1d, PDBj:6a1d
PDBsum6a1d
PubMed
UniProtA0A0A0RDR2

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