Structure of PDB 1pwp Chain A Binding Site BS02

Receptor Information
>1pwp Chain A (length=732) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTQEEHLKEIMKHIVKIEVKGEEAVKKEAAEKLLEKVPSDVLEMYKAIGG
KIYIVDGDITKHISLEALSEDKKKIKDIYGKDALLHEHYVYAKEGYEPVL
VIQSSEDYVENTEKALNVYYEIGKILSRDILSKINQPYQKFLDVLNTIKN
ASDSDGQDLLFTNQLKEHPTDFSVEFLEQNSNEVQEVFAKAFAYYIEPQH
RDVLQLYAPEAFNYMDKFNEQEINLSLEELKDQRMLSRYEKWEKIKQHYQ
HWSDSLSEEGRGLLKKLQIPIEPKKDDIIHSLSQEEKELLKRIQIDSSDF
LSTEEKEFLKKLQIDIRDSLSNPLSEKEKEFLKKLKLDIQPYDINQRLQD
TGGLIDSPSINLDVRKQYKRDIQNIDALLHQSIGSTLYNKIYLYENMNIN
NLTATLGADLVDSTDNTKINRGIFNEFKKNFKYSISSNYMIVDINERPAL
DNERLKWRIQLSPDTRAGYLENGKLILQRNIGLEIKDVQIIKQSEKEYIR
IDAKVVPKSKIDTKIQEAQLNINQEWNKALGLPKYTKLITFNVHNRYASN
IVESAYLILNEWKNNIQSDLIKKVTNYLVDGNGRFVFTDITLPNIAEQYT
HQDEIYEQVHSKGLYVPESRSILLHGPSKGVELRNDSEGFIHEFGHAVDD
YAGYLLDKNQSDLVTNSKKFIDIFKEEGSNLTSYGRTNEAEFFAEAFRLM
HSTDHAERLKVQKNAPKTFQFINDQIKFIINS
Ligand information
Ligand IDNSC
InChIInChI=1S/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28)
InChIKeyHOUSDILKOJMENG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1
ACDLabs 12.01c2c1c(N)cc(C)nc1ccc2NC(=O)Nc4cc3c(N)cc(C)nc3cc4
OpenEye OEToolkits 1.7.6Cc1cc(c2cc(ccc2n1)NC(=O)Nc3ccc4c(c3)c(cc(n4)C)N)N
FormulaC21 H20 N6 O
NameN,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA
ChEMBLCHEMBL87223
DrugBankDB04452
ZINCZINC000022910880
PDB chain1pwp Chain A Residue 9002 [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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PDB1pwp Identification of small molecule inhibitors of anthrax lethal factor.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		D328 F329 S655 Y659 H690 Y728 E735
Binding residue
(residue number reindexed from 1)		D299 F300 S611 Y615 H646 Y684 E691
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.30,Ki=0.5uM
BindingDB: Ki=500nM,IC50=3200nM
Enzymatic activity
Catalytic site (original residue number in PDB) H686 E687 H690 Y728 E735
Catalytic site (residue number reindexed from 1) H642 E643 H646 Y684 E691
Enzyme Commision number 3.4.24.83: anthrax lethal factor endopeptidase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004222 metalloendopeptidase activity
GO:0005515 protein binding
GO:0008237 metallopeptidase activity
GO:0008270 zinc ion binding
GO:0046872 metal ion binding
GO:0090729 toxin activity
Biological Process
GO:0006508 proteolysis
GO:0035821 modulation of process of another organism
Cellular Component
GO:0005576 extracellular region
GO:0030430 host cell cytoplasm
GO:0044164 host cell cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1pwp, PDBe:1pwp, PDBj:1pwp
PDBsum1pwp
PubMed14718925
UniProtP15917|LEF_BACAN Lethal factor (Gene Name=lef)

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