Structure of PDB 4xm8 Chain A Binding Site BS01

Receptor Information
>4xm8 Chain A (length=500) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRYEKWEKIKQHYQHWSDSLSEEGRGLLKKLQIPIEPKKDDIIHSLSQEE
KELLKRIQIDSSSTEEKEFLKKLQIDIRDSLSEEEKELLNPLSEKEKEFL
KKLKLDIQPYDINQRLQDTGGLIDSPSINLDVRKQYKRDIQNIDALLHQS
IGSTLYNKIYLYENMNINNLTATLGADLVDSTDNTKINRGIFNEFKKNFK
YSISSNYMIVDINERPALDNERLKWRIQLSPDTRAGYLENGKLILQRNIG
LEIKDVQIIKQSEKEYIRIDAKVVPKSKIDTKIQEAQLNINQEWNKALGL
PKYTKLITFNVHNRYASNIVESAYLILNEWKNNIQSDLIKKVTNYLVDGN
GRFVFTDITLPNIAEQYTHQDEIYEQVHSKGLYVPESRSILLHGPSKGVE
LRNDSEGFIHEFGHAVDDYAGYLLDKNQSDLVTNSKKFIDIFKEEGSNLT
SYGRTNEAEFFAEAFRLMHSTDHAERLKVQKNAPKTFQFINDQIKFIINS
Ligand information
Ligand ID41T
InChIInChI=1S/C17H28N2O5S/c1-12(2)10-19(16(13(3)4)17(20)18-21)25(22,23)15-8-6-7-14(9-15)11-24-5/h6-9,12-13,16,21H,10-11H2,1-5H3,(H,18,20)/t16-/m1/s1
InChIKeyFSBJQCWNYNVFOV-MRXNPFEDSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N(C(C(=O)NO)C(C)C)CC(C)C)c1cc(ccc1)COC
OpenEye OEToolkits 1.9.2CC(C)CN(C(C(C)C)C(=O)NO)S(=O)(=O)c1cccc(c1)COC
CACTVS 3.385COCc1cccc(c1)[S](=O)(=O)N(CC(C)C)[CH](C(C)C)C(=O)NO
OpenEye OEToolkits 1.9.2CC(C)CN([C@H](C(C)C)C(=O)NO)S(=O)(=O)c1cccc(c1)COC
CACTVS 3.385COCc1cccc(c1)[S](=O)(=O)N(CC(C)C)[C@H](C(C)C)C(=O)NO
FormulaC17 H28 N2 O5 S
NameN-hydroxy-N~2~-{[3-(methoxymethyl)phenyl]sulfonyl}-N~2~-(2-methylpropyl)-D-valinamide
ChEMBL
DrugBank
ZINCZINC000263620437
PDB chain4xm8 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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PDB4xm8 Ligand-induced expansion of the S1' site in the anthrax toxin lethal factor.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		S655 K656 G657 G674 V675 L677 N679 G683 H686 E687 H690 Y728 E735
Binding residue
(residue number reindexed from 1)		S379 K380 G381 G398 V399 L401 N403 G407 H410 E411 H414 Y452 E459
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.02,IC50=950uM
Enzymatic activity
Catalytic site (original residue number in PDB) H686 E687 H690 Y728 E735
Catalytic site (residue number reindexed from 1) H410 E411 H414 Y452 E459
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:4xm8, PDBe:4xm8, PDBj:4xm8
PDBsum4xm8
PubMed26578066
UniProtP15917|LEF_BACAN Lethal factor (Gene Name=lef)

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