Structure of PDB 4pku Chain A Binding Site BS02

Receptor Information
>4pku Chain A (length=489) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRYEKWEKIKQHYQHWSDSLSEEGRGLLKKLQIPIEPKKDDIIHSLSQEE
KELLKRIQIDSSDFLSTEEKEFLKKLQIDPLSEKEKEFLKKLKLDIQPYD
INQRLQDTGGLIDSPSINLDVRKQYKRDIQNIDALLHQSIGSTLYNKIYL
YENMNINNLTATLGADLVDSTDNTKINRGIFNEFKKNFKYSISSNYMIVD
INERPALDNERLKWRIQLSPDTRAGYLENGKLILQRNIGLEIKDVQIIKQ
SEKEYIRIDAKVVPKSKIDTKIQEAQLNINQEWNKALGLPKYTKLITFNV
HNRYASNIVESAYLILNEWKNNIQSDLIKKVTNYLVDGNGRFVFTDITLP
NIAEQYTHQDEIYEQVHSKGLYVPESRSILLHGPSKGVELRNDSEGFIHE
FGHAVDDYAGYLLDKNQSDLVTNSKKFIDIFKEEGSNLTSYGRTNEAEFF
AEAFRLMHSTDHAERLKVQKNAPKTFQFINDQIKFIINS
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain4pku Chain A Residue 802 [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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PDB4pku Anthrax toxin lethal factor domain 3 is highly mobile and responsive to ligand binding.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H686 H690 E735
Binding residue
(residue number reindexed from 1)		H399 H403 E448
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H686 E687 H690 Y728 E735
Catalytic site (residue number reindexed from 1) H399 E400 H403 Y441 E448
Enzyme Commision number 3.4.24.83: anthrax lethal factor endopeptidase.
Gene Ontology
Molecular Function
GO:0008237 metallopeptidase activity

View graph for
Molecular Function
External links
PDB RCSB:4pku, PDBe:4pku, PDBj:4pku
PDBsum4pku
PubMed25372673
UniProtP15917|LEF_BACAN Lethal factor (Gene Name=lef)

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