Structure of PDB 8b4m Chain E Binding Site BS02

Receptor Information
>8b4m Chain E (length=308) Species: 1901 (Streptomyces clavuligerus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DMTISVPQLDCPLSRPVHPEGERADAYAVEWLRGVGLMADEADAAPVLAV
GLGRLAACYVDENASWDTLAFMTILLAWYAEYDDRAIDSTDGLTDAEVAE
LHRALGEILRDRPAPDPSDPVQRGLADVWRTLNGLASDWDRAAFVDTTLR
YFEANRYERVNIRRGIPPTPSAHIGMRRHGGHVYGMYILGAAVNGYRPER
RVLDHAAVRELETLAANYTSWANDLHSFAREHRMGQVNNLVWSVHHHEGL
TFQQAADRVADLCDKELAAYLELRQTLPELGIPLTGATGRHVRFLEDMMW
SMVDWSAR
Ligand information
Ligand ID212
InChIInChI=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)
InChIKeyOGSPWJRAVKPPFI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN
CACTVS 3.341NCCCC(O)([P](O)(O)=O)[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)C(O)(CCCN)P(=O)(O)O
FormulaC4 H13 N O7 P2
NameALENDRONATE;
(4-AMINO-1-HYDROXY-1-PHOSPHONO-BUTYL)PHOSPHONIC ACID
ChEMBLCHEMBL870
DrugBankDB00630
ZINCZINC000003801919
PDB chain8b4m Chain E Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8b4m crystal structure of s hydropyrene synthase in its closed conformation
Resolution3.04 Å
Binding residue
(original residue number in PDB)		D82 N225 S229 E233
Binding residue
(residue number reindexed from 1)		D83 N223 S227 E231
Annotation score1
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

View graph for
Molecular Function
External links
PDB RCSB:8b4m, PDBe:8b4m, PDBj:8b4m
PDBsum8b4m
PubMed
UniProtD5SK09|HPS_STRCL Hydropyrene synthase (Gene Name=SCLAV_p0765)

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