Structure of PDB 1zxv Chain A Binding Site BS02

Receptor Information
>1zxv Chain A (length=728) 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
SDFLSTEEKEFLKKLQIDILSEKEKEFLKKLKLDIQPYDINQRLQDTGGL
IDSPSINLDVRKQYKRDIQNIDALLHQSIGSTLYNKIYLYENMNINNLTA
TLGADLVDSTDNTKINRGIFNEFKKNFKYSISSNYMIVDINERPALDNER
LKWRIQLSPDTRAGYLENGKLILQRNIGLEIKDVQIIKQSEKEYIRIDAK
VVPKSKIDTKIQEAQLNINQEWNKALGLPKYTKLITFNVHNRYASNIVES
AYLILNEWKNNIQSDLIKKVTNYLVDGNGRFVFTDITLPNIAEQYTHQDE
IYEQVHSKGLYVPESRSILLHGPSKGVELRNDSEGFIHEFGHAVDDYAGY
LLDKNQSDLVTNSKKFIDIFKEEGSNLTSYGRTNEAEFFAEAFRLMHSTD
HAERLKVQKNAPKTFQFINDQIKFIINS
Ligand information
Ligand IDMFM
InChIInChI=1S/C17H12ClNO4S2/c18-11-3-1-10(2-4-11)13-6-5-12(23-13)9-14-16(22)19(17(24)25-14)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)/b14-9+
InChIKeyYZLFZFALAZYTCI-NTEUORMPSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)CCN1C(=S)SC(=C/c2oc(cc2)c3ccc(Cl)cc3)/C1=O
OpenEye OEToolkits 1.7.2c1cc(ccc1c2ccc(o2)/C=C/3\C(=O)N(C(=S)S3)CCC(=O)O)Cl
OpenEye OEToolkits 1.7.2c1cc(ccc1c2ccc(o2)C=C3C(=O)N(C(=S)S3)CCC(=O)O)Cl
CACTVS 3.370OC(=O)CCN1C(=S)SC(=Cc2oc(cc2)c3ccc(Cl)cc3)C1=O
ACDLabs 12.01S=C1S/C(C(=O)N1CCC(=O)O)=C/c3oc(c2ccc(Cl)cc2)cc3
FormulaC17 H12 Cl N O4 S2
Name(E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID
ChEMBLCHEMBL593602
DrugBankDB08177
ZINCZINC000002240008
PDB chain1zxv 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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PDB1zxv Efficient synthetic inhibitors of anthrax lethal factor.
Resolution2.67 Å
Binding residue
(original residue number in PDB)		G657 L658 P661 E687 H690 Y728
Binding residue
(residue number reindexed from 1)		G609 L610 P613 E639 H642 Y680
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.10,Ki=0.8uM
BindingDB: IC50=1700nM,Ki=800nM
Enzymatic activity
Catalytic site (original residue number in PDB) H686 E687 H690 Y728 E735
Catalytic site (residue number reindexed from 1) H638 E639 H642 Y680 E687
Enzyme Commision number 3.4.24.83: anthrax lethal factor endopeptidase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008237 metallopeptidase activity
GO:0046872 metal ion binding
Cellular Component
GO:0005576 extracellular region

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:1zxv, PDBe:1zxv, PDBj:1zxv
PDBsum1zxv
PubMed15983377
UniProtQ52NH3

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