Structure of PDB 1pwp Chain B Binding Site BS02

Receptor Information
>1pwp Chain B (length=743) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQEEHLKEIMKHIVKIEVKGEEAVKKEAAEKLLEKVPSDVLEMYKAIGGK
IYIVDGDITKHISLEALSEDKKKIKDIYGKDALLHEHYVYAKEGYEPVLV
IQSSEDYVENTEKALNVYYEIGKILSRDILSKINQPYQKFLDVLNTIKNA
SDSDGQDLLFTNQLKEHPTDFSVEFLEQNSNEVQEVFAKAFAYYIEPQHR
DVLQLYAPEAFNYMDKFNEQEINLSLEELKDQRMLSRYEKWEKIKQHYQH
WSDSLSEEGRGLLKKLQIPIEPKKDDIIHSLSQEEKELLKRIQIDSSDFL
STEEKEFLKKLQIDIRDSLSEEEKELLNRDSSNPLSEKEKEFLKKLKLDI
QPYDINQRLQDTGGLIDSPSINLDVRKQYKRDIQNIDALLHQSIGSTLYN
KIYLYENMNINNLTATLGADLVDSTDNTKINRGIFNEFKKNFKYSISSNY
MIVDINERPALDNERLKWRIQLSPDTRAGYLENGKLILQRNIGLEIKDVQ
IIKQSEKEYIRIDAKVVPKSKIDTKIQEAQLNINQEWNKALGLPKYTKLI
TFNVHNRYASNIVESAYLILNEWKNNIQSDLIKKVTNYLVDGNGRFVFTD
ITLPNIAEQYTHQDEIYEQVHSKGLYVPESRSILLHGPSKGVELRNDSEG
FIHEFGHAVDDYAGYLLDKNQSDLVTNSKKFIDIFKEEGSNLTSYGRTNE
AEFFAEAFRLMHSTDHAERLKVQKNAPKTFQFINDQIKFIINS
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 B Residue 9003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1pwp Identification of small molecule inhibitors of anthrax lethal factor.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		S655 K656 G657 L658 Y659 V675 E687 H690 Y728 E735
Binding residue
(residue number reindexed from 1)		S622 K623 G624 L625 Y626 V642 E654 H657 Y695 E702
Annotation score1
Binding affinityBindingDB: 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) H653 E654 H657 Y695 E702
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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