Structure of PDB 1n22 Chain B Binding Site BS05

Receptor Information
>1n22 Chain B (length=522) Species: 38868 (Salvia officinalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LWDSNYIQSLNTPYTEERHLDRKAELIVQVRILLKEKMEPVQQLELIHDL
KYLGLSDFFQDEIKEILGVIYNEHKCFHMDLYFTALGFRLLRQHGFNISQ
DVFNCFKNEKGIDFKASLAQDTKGMLQLYEASFLLRKGEDTLELAREFAT
KCLQKKLDENEIDENLLLWIRHSLDLPLHWRIQSVEARWFIDAYARRPDM
NPLIFELAKLNFNIIQATHQQELKDLSRWWSRLCFPEKLPFVRDRLVESF
FWAVGMFEPHQHGYQRKMAATIIVLATVIDDIYDVYGTLDELELFTDTFK
RWDTESITRLPYYMQLCYWGVHNYISDAAYDILKEHGFFCLQYLRKSVVD
LVEAYFHEAKWYHSGYTPSLDEYLNIAKISVASPAIISPTYFTFANASHD
TAVIDSLYQYHDILCLAGIILRLPDDLGTSYFELARGDVPKTIQCYMKET
NASEEEAVEHVKFLIREAWKDMNTAIAAGYPFPDGMVAGAANIGRVAQFI
YLHGDGSKTYEHIAGLLFEPYA
Ligand information
Ligand ID7A8
InChIInChI=1S/C9H17N/c1-8-4-6-9(7-5-8)10(2)3/h4,9H,5-7H2,1-3H3/t9-/m0/s1
InChIKeyLDFVYCXKPXXSNO-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(C)[CH]1CCC(=CC1)C
ACDLabs 10.04N(C)(C)C1CC=C(C)CC1
CACTVS 3.341CN(C)[C@@H]1CCC(=CC1)C
OpenEye OEToolkits 1.5.0CC1=CCC(CC1)N(C)C
OpenEye OEToolkits 1.5.0CC1=CC[C@@H](CC1)N(C)C
FormulaC9 H17 N
Name(1R)-DIMETHYL-(4-METHYL-CYCLOHEX-3-ENYL)-AMINE;
(4R)-7AZA-7,8-DIHYDROLIMONENE
ChEMBL
DrugBankDB01802
ZINCZINC000005964439
PDB chain1n22 Chain B Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1n22 Bornyl diphosphate synthase: Structure and strategy for carbocation manipulation by a terpenoid cyclase
Resolution2.4 Å
Binding residue
(original residue number in PDB)		W323 I344 T348 D351 V452
Binding residue
(residue number reindexed from 1)		W252 I273 T277 D280 V381
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
Catalytic site (residue number reindexed from 1) R243 W252 I273 D280 D284 S380 V381 A382 R422 D425 T429 E433 Y501 D505
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:1n22, PDBe:1n22, PDBj:1n22
PDBsum1n22
PubMed12432096
UniProtO81192|BPPS_SALOF (+)-bornyl diphosphate synthase, chloroplastic

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