Structure of PDB 6a1i Chain A Binding Site BS01

Receptor Information
>6a1i Chain A (length=522) Species: 35974 (Santalum album) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLWDYDFLQSLGRHSSVTEEHVGLAEKLKGEVKSLITGPMEPLAKLEFID
SVRRLGLKYQFETEMKEALANISKDGYDSWWVDNLRATALRFRLLRENGI
FVPQDVFERFQNKETGKFKNELCEDVKGLLNLYEASFLGWEGEDILDEAR
TFSTAQLKNVEGKISSPNLAKIVHHALDLPLHWRAIRYEARWFIDIYEDE
EDMNPTLLKYAKLDFNIVQSFHQAEIGRLARWWVGTGLDKLPFARNGLIQ
SYMYAIGMLFEPHLGEVREMEAKVGALITTIDDVYDVYGTMEELELFTDI
TERWDINRVDQLPRNIRMPLLTMFNTSNDIGYWALKERGFNGIPYTAKVW
ADQLKSYTKEAKWFHEGHKPTLEEYLENALVSIGFPNLLVTSYLLTVDNP
TKEKLDYVDSLPLFVRASCILCRIINDLGTSPGDNLKSIQCYMNETGASQ
EVAREHIEGLVRMWWKRLNKCLFEPSPFTEPFLSFTINVVRGSHFFYQYY
GNAESWTKNQGMSVLIHPITLD
Ligand information
Ligand IDCO3
InChIInChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2
InChIKeyBVKZGUZCCUSVTD-UHFFFAOYSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(=O)([O-])[O-]
ACDLabs 10.04
CACTVS 3.341		[O-]C([O-])=O
FormulaC O3
NameCARBONATE ION
ChEMBL
DrugBankDB14531
ZINC
PDB chain6a1i Chain A Residue 704 [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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PDB6a1i Crystal structure of a synthase 1 from Santalum album in complex with ligand
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H402 K403
Binding residue
(residue number reindexed from 1)		H368 K369
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) R279 Y288 G309 D316 D320 S416 I417 G418 R457 N460 T464 Y536 Y542
Catalytic site (residue number reindexed from 1) R245 Y254 G275 D282 D286 S382 I383 G384 R423 N426 T430 Y497 Y500
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:6a1i, PDBe:6a1i, PDBj:6a1i
PDBsum6a1i
PubMed
UniProtA0A0A0RDR2

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