Structure of PDB 8a7a Chain A Binding Site BS03

Receptor Information

>8a7a Chain A (length=335) Species: 80249 (Phaedon cochleariae)

SKEESREFMAIFPDIVRDLTDAHTDIPEVTKRFAKVLQYNVPTGKKTRGL
STVIAYKMLEKPENLTPENVRLAGILGWCVELLQASLLIMDDLMDRSETR
RGQPCWYRQENVGFLAINDCLHVESSLYSVLRKYFSHLPCYVPIIELFHD
VNFKTNMGQSLDALCMKDGRPILSQFTMKRYSSIVKYKTSYYTFQLPVSL
GMYLADMYDPEQHRQAKTILMEIGEFFQIQDDFLDAFGDSKVGTDIKEGK
CSWLAVVALQRSNPAQRQIMEEHYGRPEPESTQIIKNLYIELGLPATFAV
YEEESFNIIRTHIHQISKGLPHDLFFKIMKKIYKR

Ligand information

• Ligand ID: L7X
• InChI: InChI=1S/C9H17BrO7P2/c1-8(2)4-3-5-9(10)6-7-16-19(14,15)17-18(11,12)13/h4,6H,3,5,7H2,1-2H3,(H,14,15)(H2,11,12,13)/b9-6-
• InChIKey: YMIXOXPUDYECRP-TWGQIWQCSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(=CCCC(=CCOP(=O)(O)OP(=O)(O)O)Br)C
  CACTVS 3.385: CC(C)=CCC\C(Br)=C\CO[P](O)(=O)O[P](O)(O)=O
  CACTVS 3.385: CC(C)=CCCC(Br)=CCO[P](O)(=O)O[P](O)(O)=O
  OpenEye OEToolkits 2.0.7: CC(=CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/Br)C
• Formula: C9 H17 Br O7 P2
• Name: [(2Z)-3-bromanyl-7-methyl-octa-2,6-dienyl] phosphono hydrogen phosphate
• PDB chain: 8a7a Chain A Residue 505

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8a7a Metal-dependent enzyme symmetry guides the biosynthetic flux of terpene precursors.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): L175 M178 D179 R188 N244 Q247 K276 Y280 K342
• Binding residue (residue number reindexed from 1): L87 M90 D91 R100 N156 Q159 K188 Y192 K250
• Annotation score: 3

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:8a7a, PDBe:8a7a, PDBj:8a7a
• PDBsum: 8a7a
• PubMed: 37308711
• UniProt: M1JS91