Structure of PDB 6w26 Chain I Binding Site BS04

Receptor Information

>6w26 Chain I (length=303) Species: 229533 (Fusarium graminearum PH-1)

SETSDLVDISRFDTHGLGANYKLRRHKFEHLADTGCHKARSDWVKYIGPL
TEFGGCNHINGNFSAVVLPLCRPDRLELIAYVLEFAFLHDSVLESENTSP
ESEVQAEAGLRLLYERCISRLLQTDEVCAKKIAKTWKDAINTTTKDKNVD
FQSIEDYLEFRMIDTGAPFVEALMLFGLGMSLSPQEDDALGHVIRPCFAA
LALTNDYFSFDREIEEVDTSTLINSVAIVMRIQSLDIPTAKTIINETIQK
YEREFLRRIDEYKQHKPISNKIEQYMEAMTYQISGNLVWSLNCPRYNPDY
RYG

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: 6w26 Chain I Residue 406

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6w26 Discovery of the cryptic function of terpene cyclases as aromatic prenyltransferases.
• Resolution: 2.15 Å
• Binding residue (original residue number in PDB): D94 R165 T169 N209 S213 R216 E217 R300 Y301
• Binding residue (residue number reindexed from 1): D90 R161 T165 N205 S209 R212 E213 R295 Y296
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): F91 A143 A171 W294
• Catalytic site (residue number reindexed from 1): F87 A139 A167 W289

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:6w26, PDBe:6w26, PDBj:6w26
• PDBsum: 6w26
• PubMed: 32769971
• UniProt: I1RDR8