Structure of PDB 4pks Chain A Binding Site BS02

Receptor Information
>4pks 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]
RYEKWEKIKQHYQHWSDSLSEEGRGLLKKLQIPIEPKKDDIIHSLSQEEK
ELLKRIQIDSSDFLSTEEKEFLKKLQIDIEKEKEFLKKLKLDIQPYDINQ
RLQDTGGLIDSPSINLDVRKQYKRDIQNIDALLHQSIGSTLYNKIYLYEN
MNINNLTATLGADLVDSTDNTKINRGIFNEFKKNFKYSISSNYMIVDINE
RPALDNERLKWRIQLSPDTRAGYLENGKLILQRNIGLEIKDVQIIKQSEK
EYIRIDAKVVPKSKIDTKIQEAQLNINQEWNKALGLPKYTKLITFNVHNR
YASNIVESAYLILNEWKNNIQSDLIKKVTNYLVDGNGRFVFTDITLPNIA
EQYTHQDEIYEQVHSKGLYVPESRSILLHGPSKGVELRNDSEGFIHEFGH
AVDDYAGYLLDKNQSDLVTNSKKFIDIFKEEGSNLTSYGRTNEAEFFAEA
FRLMHSTDHAERLKVQKNAPKTFQFINDQIKFIINS
Ligand information
Ligand ID30H
InChIInChI=1S/C16H18FN3O4S/c1-11-8-14(5-6-15(11)17)25(23,24)20(12(2)16(21)19-22)10-13-4-3-7-18-9-13/h3-9,12,22H,10H2,1-2H3,(H,19,21)/t12-/m1/s1
InChIKeyOFKSJKLKSOBXCJ-GFCCVEGCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H](N(Cc1cccnc1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO
CACTVS 3.385C[CH](N(Cc1cccnc1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO
OpenEye OEToolkits 1.9.2Cc1cc(ccc1F)S(=O)(=O)N(Cc2cccnc2)[C@H](C)C(=O)NO
ACDLabs 12.01Fc1c(cc(cc1)S(=O)(=O)N(Cc2cccnc2)C(C(=O)NO)C)C
OpenEye OEToolkits 1.9.2Cc1cc(ccc1F)S(=O)(=O)N(Cc2cccnc2)C(C)C(=O)NO
FormulaC16 H18 F N3 O4 S
NameN~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(pyridin-3-ylmethyl)-D-alaninamide
ChEMBL
DrugBank
ZINCZINC000219047749
PDB chain4pks Chain A Residue 802 [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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PDB4pks Anthrax toxin lethal factor domain 3 is highly mobile and responsive to ligand binding.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F329 S655 K656 G657 L677 H686 E687 H690 Y728 E735 E739 R742
Binding residue
(residue number reindexed from 1)		F63 S365 K366 G367 L387 H396 E397 H400 Y438 E445 E449 R452
Annotation score1
Binding affinityMOAD: ic50=15.2uM
PDBbind-CN: -logKd/Ki=4.82,IC50=15.2uM
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:4pks, PDBe:4pks, PDBj:4pks
PDBsum4pks
PubMed25372673
UniProtP15917|LEF_BACAN Lethal factor (Gene Name=lef)

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