Structure of PDB 1n21 Chain A Binding Site BS01

Receptor Information
>1n21 Chain A (length=535) Species: 38868 (Salvia officinalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QIRRSGNYQPALWDSNYIQSLNTPYTEERHLDRKAELIVQVRILLKEKME
PVQQLELIHDLKYLGLSDFFQDEIKEILGVIYNEHKCFHKMDLYFTALGF
RLLRQHGFNISQDVFNCFKNEKGIDFKASLAQDTKGMLQLYEASFLLRKG
EDTLELAREFATKCLQKKLDDENLLLWIRHSLDLPLHWRIQSVEARWFID
AYARRPDMNPLIFELAKLNFNIIQATHQQELKDLSRWWSRLCFPEKLPFV
RDRLVESFFWAVGMFEPHQHGYQRKMAATIIVLATVIDDIYDVYGTLDEL
ELFTDTFKRWDTESITRLPYYMQLCYWGVHNYISDAAYDILKEHGFFCLQ
YLRKSVVDLVEAYFHEAKWYHSGYTPSLDEYLNIAKISVASPAIISPTYF
TFANASHDTAVIDSLYQYHDILCLAGIILRLPDDLGTSYFELARGDVPKT
IQCYMKETNASEEEAVEHVKFLIREAWKDMNTAIAAGYPFPDGMVAGAAN
IGRVAQFIYLHGDGFGVQHSKTYEHIAGLLFEPYA
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain1n21 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1n21 Bornyl diphosphate synthase: Structure and strategy for carbocation manipulation by a terpenoid synthase
Resolution3.1 Å
Binding residue
(original residue number in PDB)		D351 D355
Binding residue
(residue number reindexed from 1)		D288 D292
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R314 W323 I344 D351 D355 S451 V452 A453 R493 D496 T500 E504 Y572 D576 F578
Catalytic site (residue number reindexed from 1) R251 W260 I281 D288 D292 S388 V389 A390 R430 D433 T437 E441 Y509 D513 F515
Enzyme Commision number 4.2.3.116: (+)-camphene synthase.
4.2.3.121: (+)-alpha-pinene synthase.
5.5.1.8: (+)-bornyl diphosphate synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0010333 terpene synthase activity
GO:0016829 lyase activity
GO:0016853 isomerase activity
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0047926 geranyl-diphosphate cyclase activity
GO:0050550 pinene synthase activity
GO:0102703 camphene synthase activity
Biological Process
GO:0016102 diterpenoid biosynthetic process
GO:0016114 terpenoid biosynthetic process
GO:0046211 (+)-camphor biosynthetic process
Cellular Component
GO:0009507 chloroplast

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1n21, PDBe:1n21, PDBj:1n21
PDBsum1n21
PubMed12432096
UniProtO81192|BPPS_SALOF (+)-bornyl diphosphate synthase, chloroplastic

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