Structure of PDB 1n24 Chain A Binding Site BS04

Receptor Information

>1n24 Chain A (length=534) Species: 38868 (Salvia officinalis)

IRRSGNYQPALWDSNYIQSLNTPYTEERHLDRKAELIVQVRILLKEKMEP
VQQLELIHDLKYLGLSDFFQDEIKEILGVIYNEHKCFHDLYFTALGFRLL
RQHGFNISQDVFNCFKNEKGIDFKASLAQDTKGMLQLYEASFLLRKGEDT
LELAREFATKCLQKKLDEIDENLLLWIRHSLDLPLHWRIQSVEARWFIDA
YARRPDMNPLIFELAKLNFNIIQATHQQELKDLSRWWSRLCFPEKLPFVR
DRLVESFFWAVGMFEPHQHGYQRKMAATIIVLATVIDDIYDVYGTLDELE
LFTDTFKRWDTESITRLPYYMQLCYWGVHNYISDAAYDILKEHGFFCLQY
LRKSVVDLVEAYFHEAKWYHSGYTPSLDEYLNIAKISVASPAIISPTYFT
FANASHDTAVIDSLYQYHDILCLAGIILRLPDDLGTSYFELARGDVPKTI
QCYMKETNASEEEAVEHVKFLIREAWKDMNTAIAAGYPFPDGMVAGAANI
GRVAQFIYLHGDGFGVQHSKTYEHIAGLLFEPYA

Ligand information

• Ligand ID: BP2
• InChI: InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/t7-,8+,10+/m1/s1
• InChIKey: VZPAJODTZAAANV-WEDXCCLWSA-K
• SMILES:
  OpenEye OEToolkits 1.5.0: CC1(C2CCC1(C(C2)OP(=O)([O-])OP(=O)([O-])[O-])C)C
  CACTVS 3.341: CC1(C)[C@@H]2CC[C@@]1(C)[C@H](C2)O[P]([O-])(=O)O[P]([O-])([O-])=O
  OpenEye OEToolkits 1.5.0: CC1([C@@H]2CC[C@]1([C@H](C2)O[P@](=O)([O-])OP(=O)([O-])[O-])C)C
  CACTVS 3.341: CC1(C)[CH]2CC[C]1(C)[CH](C2)O[P]([O-])(=O)O[P]([O-])([O-])=O
• Formula: C10 H17 O7 P2
• Name: (+)-BORNYL DIPHOSPHATE
• PDB chain: 1n24 Chain A Residue 801

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1n24 Bornyl diphosphate synthase: Structure and strategy for carbocation manipulation by a terpenoid cyclase
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): R314 T348 D351 V452 R493 D496 E504 K512 F578
• Binding residue (residue number reindexed from 1): R250 T284 D287 V388 R429 D432 E440 K448 F514
• Annotation score: 5

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): R250 W259 I280 D287 D291 S387 V388 A389 R429 D432 T436 E440 Y508 D512 F514
• 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

External links

• PDB: RCSB:1n24, PDBe:1n24, PDBj:1n24
• PDBsum: 1n24
• PubMed: 12432096
• UniProt: O81192|BPPS_SALOF (+)-bornyl diphosphate synthase, chloroplastic