Structure of PDB 6b06 Chain B Binding Site BS04

Receptor Information
>6b06 Chain B (length=338) Species: 7141 (Choristoneura fumiferana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKESFEDVLPSILNTITTNSELTEVPEVANWLKKVLEYNLAGGKKARGLT
TLFAYEMLEKPENITEETIYLAKTLGWCVEILQGFLVMLDDIMDGSTTRR
GVPCWYQLPEVGLAAVNDSSLMFSSIFYVLHAHFADKKIYTNLVELFNES
LMHTSIGQHLDVTMRQKSDYSLFTIERYNAIVKYKTAYYTYQLPVCLGML
LANISDPVLHQKAEDMCLEIGKFFQIQDDYIDCYGDESLTGKMGTDIQEA
KCSWLAVMALQRCSASQKIVFTTCYGSKEPAHIERIKELYKQLQLPELYA
QEETRMYESLIKQAHGLPSELSPALFVRLIHMIYKRNH
Ligand information
Ligand IDIPE
InChIInChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)
InChIKeyNUHSROFQTUXZQQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=C)CCO[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.5.0CC(=C)CCOP(=O)(O)OP(=O)(O)O
ACDLabs 10.04O=P(OP(=O)(O)O)(OCC\C(=C)C)O
OpenEye OEToolkits 1.5.0CC(=C)CCO[P@@](=O)(O)OP(=O)(O)O
CACTVS 3.341CC(=C)CCO[P@](O)(=O)O[P](O)(O)=O
FormulaC5 H12 O7 P2
Name3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE;
ISOPENTENYL PYROPHOSPHATE
ChEMBLCHEMBL356362
DrugBankDB04714
ZINCZINC000008215654
PDB chain6b06 Chain B Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6b06 Structural characterization of a lepidopteran type-II farnesyl diphosphate synthase from the spruce budworm, Choristoneura fumiferana: Implications for inhibitor design.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		K101 R104 Q140 R157 D287
Binding residue
(residue number reindexed from 1)		K44 R47 Q83 R100 D228
Annotation score1
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) K44 F85 D90 D94 R99 D161 K185 F224 D228 D229
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6b06, PDBe:6b06, PDBj:6b06
PDBsum6b06
PubMed29183817
UniProtQ1XAB1

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