Structure of PDB 8a6v Chain B Binding Site BS03

Receptor Information

>8a6v Chain B (length=328) Species: 80249 (Phaedon cochleariae)

FSKEESREFMAIFPDIVRDLTDAIPEVTKRFAKVLQYNVPTGKKTRGLST
VIAYKMLEKPENLTPENVRLAGILGWCVELLQASLLIMDDLMDRSETRRG
QPCWYRQENVGFLAINDCLHVESSLYSVLRKYFSHLPCYVPIIELFHDVN
FKTNMGQSLDALCMKDGRPILSQFTMKRYSSIVKYKTSYYTFQLPVSLGM
YLADMYDPEQHRQAKTILMEIGEFFQIQDDFLDAFGVGTDIKEGKCSWLA
VVALQRSNPAQRQIMEEHYGRPEPESTQIIKNLYIELGLPATFAVYEEES
FNIIRTHIHQISKGLPHDLFFKIMKKIY

Ligand information

• Ligand ID: IPE
• InChI: InChI=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)
• InChIKey: NUHSROFQTUXZQQ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: CC(=C)CCO[P](O)(=O)O[P](O)(O)=O
  OpenEye OEToolkits 1.5.0: CC(=C)CCOP(=O)(O)OP(=O)(O)O
  ACDLabs 10.04: O=P(OP(=O)(O)O)(OCC\C(=C)C)O
  OpenEye OEToolkits 1.5.0: CC(=C)CCO[P@@](=O)(O)OP(=O)(O)O
  CACTVS 3.341: CC(=C)CCO[P@](O)(=O)O[P](O)(O)=O
• Formula: C5 H12 O7 P2
• Name: 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE;
  ISOPENTENYL PYROPHOSPHATE
• ChEMBL: CHEMBL356362
• DrugBank: DB04714
• ZINC: ZINC000008215654
• PDB chain: 8a6v Chain B Residue 505

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8a6v Metal-dependent enzyme symmetry guides the biosynthetic flux of terpene precursors.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): D179 R188 Q247 K276 K342
• Binding residue (residue number reindexed from 1): D89 R98 Q157 K186 K245
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 2.5.1.1: dimethylallyltranstransferase.

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:8a6v, PDBe:8a6v, PDBj:8a6v
• PDBsum: 8a6v
• PubMed: 37308711
• UniProt: M1JS91