Structure of PDB 1n20 Chain A Binding Site BS04

Receptor Information
>1n20 Chain A (length=532) Species: 38868 (Salvia officinalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IRRSGNYQPALWDSNYIQSLNTPYTEERHLDRKAELIVQVRILLKEKMEP
VQQLELIHDLKYLGLSDFFQDEIKEILGVIYNEHKCFHDLYFTALGFRLL
RQHGFNISQDVFNCFKNEKGIDFKASLAQDTKGMLQLYEASFLLRKGEDT
LELAREFATKCLQKKLDDENLLLWIRHSLDLPLHWRIQSVEARWFIDAYA
RRPDMNPLIFELAKLNFNIIQATHQQELKDLSRWWSRLCFPEKLPFVRDR
LVESFFWAVGMFEPHQHGYQRKMAATIIVLATVIDDIYDVYGTLDELELF
TDTFKRWDTESITRLPYYMQLCYWGVHNYISDAAYDILKEHGFFCLQYLR
KSVVDLVEAYFHEAKWYHSGYTPSLDEYLNIAKISVASPAIISPTYFTFA
NASHDTAVIDSLYQYHDILCLAGIILRLPDDLGTSYFELARGDVPKTIQC
YMKETNASEEEAVEHVKFLIREAWKDMNTAIAAGYPFPDGMVAGAANIGR
VAQFIYLHGDGFGVQHSKTYEHIAGLLFEPYA
Ligand information
Ligand ID3AG
InChIInChI=1S/C9H21NO7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5H,4,6-8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3
InChIKeyUWHNDWYDKGVRGE-UHFFFAOYSA-K
SMILES
SoftwareSMILES
CACTVS 3.341CN(CCO[P]([O-])(=O)O[P]([O-])([O-])=O)CCC=C(C)C
OpenEye OEToolkits 1.5.0CC(=CCCN(C)CCOP(=O)([O-])OP(=O)([O-])[O-])C
OpenEye OEToolkits 1.5.0CC(=CCC[N@](C)CCO[P@](=O)([O-])OP(=O)([O-])[O-])C
FormulaC9 H18 N O7 P2
Name2-[METHYL-(4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL-DIPHOSPHATE;
3-AZA-2,3-DIHYDROGERANYL DIPHOSPHATE
ChEMBL
DrugBankDB02369
ZINC
PDB chain1n20 Chain A Residue 900 [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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PDB1n20 Bornyl Diphosphate Synthase: Structure and Strategy for Carbocation Manipulation by a Terpenoid Cyclase
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R314 W323 I344 D351 I457 R493 D496 T500 E504 F578
Binding residue
(residue number reindexed from 1)		R248 W257 I278 D285 I391 R427 D430 T434 E438 F512
Annotation score2
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) R248 W257 I278 D285 D289 S385 V386 A387 R427 D430 T434 E438 Y506 D510 F512
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:1n20, PDBe:1n20, PDBj:1n20
PDBsum1n20
PubMed12432096
UniProtO81192|BPPS_SALOF (+)-bornyl diphosphate synthase, chloroplastic

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