Structure of PDB 4xm6 Chain A Binding Site BS01

Receptor Information
>4xm6 Chain A (length=486) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRYEKWEKIKQHYQHWSDSLSEEGRGLLKKLQIPIEPKKDDIIHSLSQEE
KELLKRIQIDSSLSTEEKEFLKKLQIDLSEKEKEFLKKLKLDIQPYDINQ
RLQDTGGLIDSPSINLDVRKQYKRDIQNIDALLHQSIGSTLYNKIYLYEN
MNINNLTATLGADLVDSTDNTKINRGIFNEFKKNFKYSISSNYMIVDINE
RPALDNERLKWRIQLSPDTRAGYLENGKLILQRNIGLEIKDVQIIKQSEK
EYIRIDAKVVPKSKIDTKIQEAQLNINQEWNKALGLPKYTKLITFNVHNR
YASNIVESAYLILNEWKNNIQSDLIKKVTNYLVDGNGRFVFTDITLPNIA
EQYTHQDEIYEQVHSKGLYVPESRSILLHGPSKGVELRNDSEGFIHEFGH
AVDDYAGYLLDKNQSDLVTNSKKFIDIFKEEGSNLTSYGRTNEAEFFAEA
FRLMHSTDHAERLKVQKNAPKTFQFINDQIKFIINS
Ligand information
Ligand ID41R
InChIInChI=1S/C16H25FN2O4S/c1-10(2)9-19(15(11(3)4)16(20)18-21)24(22,23)13-6-7-14(17)12(5)8-13/h6-8,10-11,15,21H,9H2,1-5H3,(H,18,20)/t15-/m1/s1
InChIKeyXENBIBQWLKQPNV-OAHLLOKOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)CN([CH](C(C)C)C(=O)NO)[S](=O)(=O)c1ccc(F)c(C)c1
OpenEye OEToolkits 1.9.2Cc1cc(ccc1F)S(=O)(=O)N(CC(C)C)C(C(C)C)C(=O)NO
ACDLabs 12.01Fc1c(cc(cc1)S(=O)(=O)N(C(C(=O)NO)C(C)C)CC(C)C)C
CACTVS 3.385CC(C)CN([C@H](C(C)C)C(=O)NO)[S](=O)(=O)c1ccc(F)c(C)c1
OpenEye OEToolkits 1.9.2Cc1cc(ccc1F)S(=O)(=O)N(CC(C)C)[C@H](C(C)C)C(=O)NO
FormulaC16 H25 F N2 O4 S
NameN~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(2-methylpropyl)-D-valinamide
ChEMBL
DrugBank
ZINCZINC000263621210
PDB chain4xm6 Chain A Residue 801 [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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PDB4xm6 Ligand-induced expansion of the S1' site in the anthrax toxin lethal factor.
Resolution2.352 Å
Binding residue
(original residue number in PDB)		K656 G657 L668 G674 V675 L677 G683 H686 E687 Y728 E735
Binding residue
(residue number reindexed from 1)		K366 G367 L378 G384 V385 L387 G393 H396 E397 Y438 E445
Annotation score1
Binding affinityMOAD: ic50=90uM
PDBbind-CN: -logKd/Ki=4.05,IC50=90uM
Enzymatic activity
Catalytic site (original residue number in PDB) H686 E687 H690 Y728 E735
Catalytic site (residue number reindexed from 1) H396 E397 H400 Y438 E445
Enzyme Commision number 3.4.24.83: anthrax lethal factor endopeptidase.
Gene Ontology
Molecular Function
GO:0008237 metallopeptidase activity

View graph for
Molecular Function
External links
PDB RCSB:4xm6, PDBe:4xm6, PDBj:4xm6
PDBsum4xm6
PubMed26578066
UniProtP15917|LEF_BACAN Lethal factor (Gene Name=lef)

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