Structure of PDB 4dv8 Chain A Binding Site BS01

Receptor Information

>4dv8 Chain A (length=512) Species: 1392 (Bacillus anthracis)

LSRYEKWEKIKQHYQHWSDSLSEEGRGLLKKLQIPIEPKKDDIIHSLSQE
EKELLKRIQIDSSDFLSTEEKEFLKKLQIDIRDSLSEEEKELLNRIQVDS
SNPLSEKEKEFLKKLKLDIQPYDINQRLQDTGGLIDSPSINLDVRKQYKR
DIQNIDALLHQSIGSTLYNKIYLYENMNINNLTATLGADLVDSTDNTKIN
RGIFNEFKKNFKYSISSNYMIVDINERPALDNERLKWRIQLSPDTRAGYL
ENGKLILQRNIGLEIKDVQIIKQSEKEYIRIDAKVVPKSKIDTKIQEAQL
NINQEWNKALGLPKYTKLITFNVHNRYASNIVESAYLILNEWKNNIQSDL
IKKVTNYLVDGNGRFVFTDITLPNIAEQYTHQDEIYEQVHSKGLYVPESR
SILLHGPSKGVELRNDSEGFIHEFGHAVDDYAGYLLDKNQSDLVTNSKKF
IDIFKEEGSNLTSYGRTNEAEFFAEAFRLMHSTDHAERLKVQKNAPKTFQ
FINDQIKFIINS

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 4dv8 Chain A Residue 801

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4dv8 Antidotes to anthrax lethal factor intoxication. Part 3: Evaluation of core structures and further modifications to the C2-side chain.
• Resolution: 1.632 Å
• Binding residue (original residue number in PDB): H686 H690 E735
• Binding residue (residue number reindexed from 1): H422 H426 E471
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): H686 E687 H690 Y728 E735
• Catalytic site (residue number reindexed from 1): H422 E423 H426 Y464 E471
• Enzyme Commision number: 3.4.24.83: anthrax lethal factor endopeptidase.

Gene Ontology

Molecular Function

• GO:0008237 metallopeptidase activity

External links

• PDB: RCSB:4dv8, PDBe:4dv8, PDBj:4dv8
• PDBsum: 4dv8
• PubMed: 22342144
• UniProt: P15917|LEF_BACAN Lethal factor (Gene Name=lef)