Structure of PDB 4pkv Chain A Binding Site BS02

Receptor Information
>4pkv Chain A (length=515) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALSRYEKWEKIKQHYQHWSDSLSEEGRGLLKKLQIPIEPKKDDIIHSLSQ
EEKELLKRIQIDSSDFLSTEEKEFLKKLQIDIRDSLSEEEKELLNRIQVD
SSNPLSEKEKEFLKKLKLDIQPYDINQRLQDTGGLIDSPSINLDVRKQYK
RDIQNIDALLHQSIGSTLYNKIYLYENMNINNLTATLGADLVDSTDNTKI
NRGIFNEFKKNFKYSISSNYMIVDINERPALDNERLKWRIQLSPDTRAGY
LENGKLILQRNIGLEIKDVQIIKQSEKEYIRIDAKVVPKSKIDTKIQEAQ
LNINQEWNKALGLPKYTKLITFNVHNRYASNIVESAYLILNEWKNNIQSD
LIKKVTNYLVDGNGRFVFTDITLPNIAEQYTHQDEIYEQVHSKGLYVPES
RSILLHGPSKGVELRNDSEGFIHEFGHAVDDYAGYLLDKNQSDLVTNSKK
FIDIFKEEGSNLTSYGRTNEAEFFAEAFRLMHSTDHAERLKVQKNAPKTF
QFINDQIKFIINSLV
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 chain4pkv 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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PDB4pkv Anthrax toxin lethal factor domain 3 is highly mobile and responsive to ligand binding.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H686 H690 E735
Binding residue
(residue number reindexed from 1)		H423 H427 E472
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H686 E687 H690 Y728 E735
Catalytic site (residue number reindexed from 1) H423 E424 H427 Y465 E472
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:4pkv, PDBe:4pkv, PDBj:4pkv
PDBsum4pkv
PubMed25372673
UniProtP15917|LEF_BACAN Lethal factor (Gene Name=lef)

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