Structure of PDB 5d1u Chain A Binding Site BS01

Receptor Information
>5d1u 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 ID56P
InChIInChI=1S/C16H26FN3O4S/c1-12-11-14(7-8-15(12)17)25(23,24)20(13(2)16(21)19-22)10-6-4-3-5-9-18/h7-8,11,13,22H,3-6,9-10,18H2,1-2H3,(H,19,21)/t13-/m1/s1
InChIKeyGEZZNJHDANMDNY-CYBMUJFWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H](N(CCCCCCN)[S](=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
OpenEye OEToolkits 1.9.2Cc1cc(ccc1F)S(=O)(=O)N(CCCCCCN)[C@H](C)C(=O)NO
ACDLabs 12.01C(C(NO)=O)(N(CCCCCCN)S(c1ccc(c(c1)C)F)(=O)=O)C
OpenEye OEToolkits 1.9.2Cc1cc(ccc1F)S(=O)(=O)N(CCCCCCN)C(C)C(=O)NO
CACTVS 3.385C[CH](N(CCCCCCN)[S](=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
FormulaC16 H26 F N3 O4 S
NameN~2~-(6-aminohexyl)-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide
ChEMBLCHEMBL3635071
DrugBank
ZINCZINC000263620454
PDB chain5d1u 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5d1u Probing the S2' Subsite of the Anthrax Toxin Lethal Factor Using Novel N-Alkylated Hydroxamates.
Resolution2.8503 Å
Binding residue
(original residue number in PDB)		S655 K656 G657 L677 H686 E687 H690 Y728 E735 E739
Binding residue
(residue number reindexed from 1)		S367 K368 G369 L389 H398 E399 H402 Y440 E447 E451
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.96,IC50=1.1uM
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:5d1u, PDBe:5d1u, PDBj:5d1u
PDBsum5d1u
PubMed26492514
UniProtP15917|LEF_BACAN Lethal factor (Gene Name=lef)

[Back to BioLiP]