Structure of PDB 1n1z Chain A Binding Site BS04

Receptor Information

>1n1z Chain A (length=537) Species: 38868 (Salvia officinalis)

IRRSGNYQPALWDSNYIQSLNTPYTEERHLDRKAELIVQVRILLKEKMEP
VQQLELIHDLKYLGLSDFFQDEIKEILGVIYNEHKCFHNKMDLYFTALGF
RLLRQHGFNISQDVFNCFKNEKGIDFKASLAQDTKGMLQLYEASFLLRKG
EDTLELAREFATKCLQKKLDEIDENLLLWIRHSLDLPLHWRIQSVEARWF
IDAYARRPDMNPLIFELAKLNFNIIQATHQQELKDLSRWWSRLCFPEKLP
FVRDRLVESFFWAVGMFEPHQHGYQRKMAATIIVLATVIDDIYDVYGTLD
ELELFTDTFKRWDTESITRLPYYMQLCYWGVHNYISDAAYDILKEHGFFC
LQYLRKSVVDLVEAYFHEAKWYHSGYTPSLDEYLNIAKISVASPAIISPT
YFTFANASHDTAVIDSLYQYHDILCLAGIILRLPDDLGTSYFELARGDVP
KTIQCYMKETNASEEEAVEHVKFLIREAWKDMNTAIAAGYPFPDGMVAGA
ANIGRVAQFIYLHGDGFGVQHSKTYEHIAGLLFEPYA

Ligand information

• Ligand ID: POP
• InChI: InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2
• InChIKey: XPPKVPWEQAFLFU-UHFFFAOYSA-L
• SMILES:
  OpenEye OEToolkits 1.5.0: O[P@@](=O)([O-])O[P@@](=O)(O)[O-]
  CACTVS 3.341: O[P]([O-])(=O)O[P](O)([O-])=O
  ACDLabs 10.04: [O-]P(=O)(O)OP([O-])(=O)O
  OpenEye OEToolkits 1.5.0: OP(=O)([O-])OP(=O)(O)[O-]
• Formula: H2 O7 P2
• Name: PYROPHOSPHATE 2-
• PDB chain: 1n1z Chain A Residue 901

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1n1z 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 D351 R493 D496 T500 E504
• Binding residue (residue number reindexed from 1): R253 D290 R432 D435 T439 E443
• 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): R253 W262 I283 D290 D294 S390 V391 A392 R432 D435 T439 E443 Y511 D515 F517
• 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:1n1z, PDBe:1n1z, PDBj:1n1z
• PDBsum: 1n1z
• PubMed: 12432096
• UniProt: O81192|BPPS_SALOF (+)-bornyl diphosphate synthase, chloroplastic