Structure of PDB 1pwu Chain A Binding Site BS02

Receptor Information
>1pwu Chain A (length=747) 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
LSTEEKEFLKKLQIDIRDSLSEEEKELLNRIQVDSSNPLSEKEKEFLKKL
KLDIQPYDINQRLQDTGGLIDSPSINLDVRKQYKRDIQNIDALLHQSIGS
TLYNKIYLYENMNINNLTATLGADLVDSTDNTKINRGIFNEFKKNFKYSI
SSNYMIVDINERPALDNERLKWRIQLSPDTRAGYLENGKLILQRNIGLEI
KDVQIIKQSEKEYIRIDAKVVPKSKIDTKIQEAQLNINQEWNKALGLPKY
TKLITFNVHNRYASNIVESAYLILNEWKNNIQSDLIKKVTNYLVDGNGRF
VFTDITLPNIAEQYTHQDEIYEQVHSKGLYVPESRSILLHGPSKGVELRN
DSEGFIHCFGHAVDDYAGYLLDKNQSDLVTNSKKFIDIFKEEGSNLTSYG
RTNEAEFFAEAFRLMHSTDHAERLKVQKNAPKTFQFINDQIKFIINS
Ligand information
Ligand IDGM6
InChIInChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
InChIKeyNITYDPDXAAFEIT-DYVFJYSZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NO)CC(C(=O)NC(C(=O)NC)Cc2c1ccccc1nc2)CC(C)C
OpenEye OEToolkits 1.5.0CC(C)CC(CC(=O)NO)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC
CACTVS 3.341CNC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH](CC(C)C)CC(=O)NO
OpenEye OEToolkits 1.5.0CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)NC
CACTVS 3.341CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO
FormulaC20 H28 N4 O4
Name3-(N-HYDROXYCARBOXAMIDO)-2-ISOBUTYLPROPANOYL-TRP-METHYLAMIDE;
GM6001
ChEMBLCHEMBL19611
DrugBankDB02255
ZINCZINC000003780014
PDB chain1pwu Chain A Residue 1001 [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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PDB1pwu The structural basis for substrate and inhibitor selectivity of the anthrax lethal factor.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		D328 H654 S655 K656 G657 G674 V675 L677 H686 H690 Y728
Binding residue
(residue number reindexed from 1)		D299 H625 S626 K627 G628 G645 V646 L648 H657 H661 Y699
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.68,Ki=2.1uM
Enzymatic activity
Catalytic site (original residue number in PDB) H686 C687 H690 Y728 E735
Catalytic site (residue number reindexed from 1) H657 C658 H661 Y699 E706
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:1pwu, PDBe:1pwu, PDBj:1pwu
PDBsum1pwu
PubMed14718924
UniProtP15917|LEF_BACAN Lethal factor (Gene Name=lef)

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