Structure of PDB 5d1t Chain A Binding Site BS02

Receptor Information
>5d1t Chain A (length=488) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RYEKWEKIKQHYQHWSDSLSEEGRGLLKKLQIPIEPKKDDIIHSLSQEEK
ELLKRIQIDSSDFLSTEEKEFLKKLQIDILSEKEKEFLKKLKLDIQPYDI
NQRLQDTGGLIDSPSINLDVRKQYKRDIQNIDALLHQSIGSTLYNKIYLY
ENMNINNLTATLGADLVDSTDNTKINRGIFNEFKKNFKYSISSNYMIVDI
NERPALDNERLKWRIQLSPDTRAGYLENGKLILQRNIGLEIKDVQIIKQS
EKEYIRIDAKVVPKSKIDTKIQEAQLNINQEWNKALGLPKYTKLITFNVH
NRYASNIVESAYLILNEWKNNIQSDLIKKVTNYLVDGNGRFVFTDITLPN
IAEQYTHQDEIYEQVHSKGLYVPESRSILLHGPSKGVELRNDSEGFIHEF
GHAVDDYAGYLLDKNQSDLVTNSKKFIDIFKEEGSNLTSYGRTNEAEFFA
EAFRLMHSTDHAERLKVQKNAPKTFQFINDQIKFIINS
Ligand information
Ligand ID56R
InChIInChI=1S/C18H22FN3O4S/c1-12-8-16(6-7-17(12)19)27(25,26)22(13(2)18(23)21-24)11-15-5-3-4-14(9-15)10-20/h3-9,13,24H,10-11,20H2,1-2H3,(H,21,23)/t13-/m1/s1
InChIKeyZGSJCJCAZBIJKE-CYBMUJFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H](N(Cc1cccc(CN)c1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO
ACDLabs 12.01C(N(Cc1cccc(CN)c1)S(c2ccc(c(c2)C)F)(=O)=O)(C(=O)NO)C
CACTVS 3.385C[CH](N(Cc1cccc(CN)c1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO
OpenEye OEToolkits 1.9.2Cc1cc(ccc1F)S(=O)(=O)N(Cc2cccc(c2)CN)C(C)C(=O)NO
OpenEye OEToolkits 1.9.2Cc1cc(ccc1F)S(=O)(=O)N(Cc2cccc(c2)CN)[C@H](C)C(=O)NO
FormulaC18 H22 F N3 O4 S
NameN~2~-[3-(aminomethyl)benzyl]-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide
ChEMBLCHEMBL3635061
DrugBank
ZINCZINC000263621337
PDB chain5d1t 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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PDB5d1t Probing the S2' Subsite of the Anthrax Toxin Lethal Factor Using Novel N-Alkylated Hydroxamates.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D328 S655 K656 G657 L677 H686 E687 H690 Y728 E739
Binding residue
(residue number reindexed from 1)		D62 S367 K368 G369 L389 H398 E399 H402 Y440 E451
Annotation score1
Binding affinityMOAD: ic50=1.7uM
PDBbind-CN: -logKd/Ki=5.77,IC50=1.7uM
Enzymatic activity
Catalytic site (original residue number in PDB) H686 E687 H690 Y728 E735
Catalytic site (residue number reindexed from 1) H398 E399 H402 Y440 E447
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:5d1t, PDBe:5d1t, PDBj:5d1t
PDBsum5d1t
PubMed26492514
UniProtP15917|LEF_BACAN Lethal factor (Gene Name=lef)

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