Structure of PDB 4xm7 Chain A Binding Site BS01

Receptor Information
>4xm7 Chain A (length=510) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSRYEKWEKIKQHYQHWSDSLSEEGRGLLKKLQIPIEPKKDDIIHSLSQE
EKELLKRIQIDSSDFLSTEEKEFLKKLQIDIRDEEEKELLNRIQVDSSNP
LSEKEKEFLKKLKLDIQPYDINQRLQDTGGLIDSPSINLDVRKQYKRDIQ
NIDALLHQSIGSTLYNKIYLYENMNINNLTATLGADLVDSTDNTKINRGI
FNEFKKNFKYSISSNYMIVDINERPALDNERLKWRIQLSPDTRAGYLENG
KLILQRNIGLEIKDVQIIKQSEKEYIRIDAKVVPKSKIDTKIQEAQLNIN
QEWNKALGLPKYTKLITFNVHNRYASNIVESAYLILNEWKNNIQSDLIKK
VTNYLVDGNGRFVFTDITLPNIAEQYTHQDEIYEQVHSKGLYVPESRSIL
LHGPSKGVELRNDSEGFIHEFGHAVDDYAGYLLDKNQSDLVTNSKKFIDI
FKEEGSNLTSYGRTNEAEFFAEAFRLMHSTDHAERLKVQKNAPKTFQFIN
DQIKFIINSL
Ligand information
Ligand ID41S
InChIInChI=1S/C16H25FN2O5S/c1-10(2)9-19(15(11(3)4)16(20)18-21)25(22,23)12-6-7-13(17)14(8-12)24-5/h6-8,10-11,15,21H,9H2,1-5H3,(H,18,20)/t15-/m1/s1
InChIKeyGINWIYLMIMGVMO-OAHLLOKOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(ccc1F)[S](=O)(=O)N(CC(C)C)[CH](C(C)C)C(=O)NO
ACDLabs 12.01Fc1c(OC)cc(cc1)S(=O)(=O)N(C(C(=O)NO)C(C)C)CC(C)C
CACTVS 3.385COc1cc(ccc1F)[S](=O)(=O)N(CC(C)C)[C@H](C(C)C)C(=O)NO
OpenEye OEToolkits 1.9.2CC(C)CN(C(C(C)C)C(=O)NO)S(=O)(=O)c1ccc(c(c1)OC)F
OpenEye OEToolkits 1.9.2CC(C)CN([C@H](C(C)C)C(=O)NO)S(=O)(=O)c1ccc(c(c1)OC)F
FormulaC16 H25 F N2 O5 S
NameN~2~-[(4-fluoro-3-methoxyphenyl)sulfonyl]-N-hydroxy-N~2~-(2-methylpropyl)-D-valinamide
ChEMBL
DrugBank
ZINCZINC000263620463
PDB chain4xm7 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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PDB4xm7 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 L668 L677 G683 H686 E687 H690 Y728
Binding residue
(residue number reindexed from 1)		S388 K389 G390 L401 L410 G416 H419 E420 H423 Y461
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.57,IC50=267uM
Enzymatic activity
Catalytic site (original residue number in PDB) H686 E687 H690 Y728 E735
Catalytic site (residue number reindexed from 1) H419 E420 H423 Y461 E468
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:4xm7, PDBe:4xm7, PDBj:4xm7
PDBsum4xm7
PubMed26578066
UniProtP15917|LEF_BACAN Lethal factor (Gene Name=lef)

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