Structure of PDB 1pwq Chain A Binding Site BS02

Receptor Information
>1pwq 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]
ERNKTQEEHLKEIMKHIVKIEVKGEEAVKKEAAEKLLEKVPSDVLEMYKA
IGGKIYIVDGDITKHISLEALSEDKKKIKDIYGKDALLHEHYVYAKEGYE
PVLVIQSSEDYVENTEKALNVYYEIGKILSRDILSKINQPYQKFLDVLNT
IKNASDSDGQDLLFTNQLKEHPTDFSVEFLEQNSNEVQEVFAKAFAYYIE
PQHRDVLQLYAPEAFNYMDKFNEQEINLSLEELKDQRMLSRYEKWEKIKQ
HYQHWSDSLSEEGRGLLKKLQIPIEPKKDDIIHSLSQEEKELLKRIQIDS
SDFLSTEEKEFLKKLQIDIRSNPLSEKEKEFLKKLKLDIQPYDINQRLQD
TGGLIDSPSINLDVRKQYKRDIQNIDALLHQSIGSTLYNKIYLYENMNIN
NLTATLGADLVDSTDNTKINRGIFNEFKKNFKYSISSNYMIVDINERPAL
DNERLKWRIQLSPDTRAGYLENGKLILQRNIGLEIKDVQIIKQSEKEYIR
IDAKVVPKSKIDTKIQEAQLNINQEWNKALGLPKYTKLITFNVHNRYASN
IVESAYLILNEWKNNIQSDLIKKVTNYLVDGNGRFVFTDITLPNIAEQYT
HQDEIYEQVHSKGLYVPESRSILLHGPSKGVELRNDSEGFIHEFGHAVDD
YAGYLLDKNQSDLVTNSKKFIDIFKEEGSNLTSYGRTNEAEFFAEAFRLM
HSTDHAERLKVQKNAPKTFQFINDQIKFIINS
Ligand information
Ligand IDSD2
InChIInChI=1S/C21H30N4O5S2/c1-32-10-8-15(19(22)28)24-20(29)17-3-2-9-25(17)21(30)16(23-18(27)12-31)11-13-4-6-14(26)7-5-13/h4-7,15-17,26,31H,2-3,8-12H2,1H3,(H2,22,28)(H,23,27)(H,24,29)/t15-,16-,17-/m0/s1
InChIKeyLNLWXWOYQHAKTD-ULQDDVLXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CSCC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2ccc(cc2)O)NC(=O)CS
OpenEye OEToolkits 1.5.0CSCCC(C(=O)N)NC(=O)C1CCCN1C(=O)C(Cc2ccc(cc2)O)NC(=O)CS
ACDLabs 10.04O=C(NC(C(=O)N)CCSC)C2N(C(=O)C(NC(=O)CS)Cc1ccc(O)cc1)CCC2
CACTVS 3.341CSCC[CH](NC(=O)[CH]1CCCN1C(=O)[CH](Cc2ccc(O)cc2)NC(=O)CS)C(N)=O
CACTVS 3.341CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CS)C(N)=O
FormulaC21 H30 N4 O5 S2
NameN-(SULFANYLACETYL)TYROSYLPROLYLMETHIONINAMIDE
ChEMBL
DrugBankDB01883
ZINCZINC000033821516
PDB chain1pwq 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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PDB1pwq The structural basis for substrate and inhibitor selectivity of the anthrax lethal factor.
Resolution3.52 Å
Binding residue
(original residue number in PDB)		H654 S655 L658 K673 G674 L677 H686 E687 H690 Y728 E735 E739
Binding residue
(residue number reindexed from 1)		H610 S611 L614 K629 G630 L633 H642 E643 H646 Y684 E691 E695
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.96,Ki=11uM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1pwq, PDBe:1pwq, PDBj:1pwq
PDBsum1pwq
PubMed14718924
UniProtP15917|LEF_BACAN Lethal factor (Gene Name=lef)

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