Structure of PDB 6b04 Chain C Binding Site BS01

Receptor Information

>6b04 Chain C (length=335) Species: 7141 (Choristoneura fumiferana)

SFEDVLPSILNTITTNSELTEVPEVANWLKKVLEYNLAGGKKARGLTTLF
AYEMLEKPENITEETIYLAKTLGWCVEILQGFLVMLDDIMDGSTTRRGVP
CWYQLPEVGLAAVNDSSLMFSSIFYVLHAHFADKKIYTNLVELFNESLMH
TSIGQHLDVTMERKSDYSLFTIERYNAIVKYKTAYYTYQLPVCLGMLLAN
ISDPVLHQKAEDMCLEIGKFFQIQDDYIDCYGDESLTGKMGTDIQEAKCS
WLAVMALQRCSASQKIVFTTCYGSKEPAHIERIKELYKQLQLPELYAQEE
TRMYESLIKQAHGLPSELSPALFVRLIHMIYKRNH

Ligand information

• Ligand ID: C6J
• InChI: InChI=1S/C8H13NO6P2/c1-9-5-3-2-4-7(9)6-8(16(10,11)12)17(13,14)15/h2-5,8H,6H2,1H3,(H3-,10,11,12,13,14,15)/p+1
• InChIKey: DNSXFQJOCNECTD-UHFFFAOYSA-O
• SMILES:
  CACTVS 3.385: C[n+]1ccccc1CC([P](O)(O)=O)[P](O)(O)=O
  OpenEye OEToolkits 2.0.7: C[n+]1ccccc1CC(P(=O)(O)O)P(=O)(O)O
  ACDLabs 12.01: O=P(O)(O)C(Cc1cccc[n+]1C)P(=O)(O)O
• Formula: C8 H14 N O6 P2
• Name: 2-(2,2-diphosphonoethyl)-1-methylpyridin-1-ium
• PDB chain: 6b04 Chain C Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6b04 Structural characterization of a lepidopteran type-II farnesyl diphosphate synthase from the spruce budworm, Choristoneura fumiferana: Implications for inhibitor design.
• Resolution: 1.83 Å
• Binding residue (original residue number in PDB): D147 R156 Q215 K244 T245 Y248 D287 K301
• Binding residue (residue number reindexed from 1): D87 R96 Q155 K182 T183 Y186 D225 K239
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): K101 F142 D147 D151 R156 D218 K244 F283 D287 D288
• Catalytic site (residue number reindexed from 1): K41 F82 D87 D91 R96 D158 K182 F221 D225 D226
• Enzyme Commision number: 2.5.1.-

Gene Ontology

Molecular Function

• GO:0004659 prenyltransferase activity
• GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups

Biological Process

• GO:0008299 isoprenoid biosynthetic process

External links

• PDB: RCSB:6b04, PDBe:6b04, PDBj:6b04
• PDBsum: 6b04
• PubMed: 29183817
• UniProt: Q1XAB1