Structure of PDB 8b4l Chain E Binding Site BS04

Receptor Information

>8b4l Chain E (length=304) Species: 1901 (Streptomyces clavuligerus)

MTISVPQLDCPLSRPVHPEGERADAYAVEWLRGVGLMADEADAAPVLAVG
LGRLAACYVDENASWDTLAFMTILLAWYAEYDDRAIDSTGLTDAEVAELH
RALGEILRDRPAPDPSDPVQRGLADVWRTLNGLASDWDRAAFVDTTLRYF
EANRYERVNIRRGIPPTPSAHIGMRRHGGHVYGMYILGAAVNGYRPERRV
LDHAAVRELETLAANYTSWANDLHSFAREHRMGQVNNLVWSVHHHEGLTF
QQAADRVADLCDKELAAYLELRQTLPELGIPLTGATGRHVRFLEDMMWSM
VDWS

Ligand information

• Ligand ID: AHD
• InChI: InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p-4
• InChIKey: OGSPWJRAVKPPFI-UHFFFAOYSA-J
• SMILES:
  OpenEye OEToolkits 1.7.2: C(CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])CN
  CACTVS 3.370: NCCCC(O)([P]([O-])([O-])=O)[P]([O-])([O-])=O
  ACDLabs 12.01: [O-]P([O-])(=O)C(O)(CCCN)P(=O)([O-])[O-]
• Formula: C4 H9 N O7 P2
• Name: 4-AMINO-1-HYDROXYBUTANE-1,1-DIYLDIPHOSPHONATE;
  ALENDRONATE;
  FOSAMAX (TM)
• PDB chain: 8b4l Chain E Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8b4l crystal structure of s hydropyrene synthase in its closed conformation
• Resolution: 3.394 Å
• Binding residue (original residue number in PDB): D82 R179 N225 S229 E233
• Binding residue (residue number reindexed from 1): D82 R175 N221 S225 E229
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 4.2.3.201: hydropyrene synthase.
  4.2.3.202: hydropyrenol synthase.
  4.2.3.203: isoelisabethatriene synthase.

Gene Ontology

Molecular Function

• GO:0016829 lyase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:8b4l, PDBe:8b4l, PDBj:8b4l
• PDBsum: 8b4l
• UniProt: D5SK09|HPS_STRCL Hydropyrene synthase (Gene Name=SCLAV_p0765)