Structure of PDB 4pku Chain A Binding Site BS01

Receptor Information
>4pku Chain A (length=489) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRYEKWEKIKQHYQHWSDSLSEEGRGLLKKLQIPIEPKKDDIIHSLSQEE
KELLKRIQIDSSDFLSTEEKEFLKKLQIDPLSEKEKEFLKKLKLDIQPYD
INQRLQDTGGLIDSPSINLDVRKQYKRDIQNIDALLHQSIGSTLYNKIYL
YENMNINNLTATLGADLVDSTDNTKINRGIFNEFKKNFKYSISSNYMIVD
INERPALDNERLKWRIQLSPDTRAGYLENGKLILQRNIGLEIKDVQIIKQ
SEKEYIRIDAKVVPKSKIDTKIQEAQLNINQEWNKALGLPKYTKLITFNV
HNRYASNIVESAYLILNEWKNNIQSDLIKKVTNYLVDGNGRFVFTDITLP
NIAEQYTHQDEIYEQVHSKGLYVPESRSILLHGPSKGVELRNDSEGFIHE
FGHAVDDYAGYLLDKNQSDLVTNSKKFIDIFKEEGSNLTSYGRTNEAEFF
AEAFRLMHSTDHAERLKVQKNAPKTFQFINDQIKFIINS
Ligand information
Ligand ID30P
InChIInChI=1S/C17H20FN3O4S/c1-11-8-15(6-7-16(11)18)26(24,25)21(12(2)17(22)20-23)10-13-4-3-5-14(19)9-13/h3-9,12,23H,10,19H2,1-2H3,(H,20,22)/t12-/m1/s1
InChIKeyOULLBGRQWIKSBM-GFCCVEGCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(ccc1F)S(=O)(=O)N(Cc2cccc(c2)N)C(C)C(=O)NO
CACTVS 3.385C[CH](N(Cc1cccc(N)c1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO
OpenEye OEToolkits 1.9.2Cc1cc(ccc1F)S(=O)(=O)N(Cc2cccc(c2)N)[C@H](C)C(=O)NO
ACDLabs 12.01Fc1c(cc(cc1)S(=O)(=O)N(C(C(=O)NO)C)Cc2cccc(N)c2)C
CACTVS 3.385C[C@@H](N(Cc1cccc(N)c1)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO
FormulaC17 H20 F N3 O4 S
NameN~2~-(3-aminobenzyl)-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide
ChEMBL
DrugBank
ZINCZINC000219047950
PDB chain4pku 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]
PDB4pku Anthrax toxin lethal factor domain 3 is highly mobile and responsive to ligand binding.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S655 K656 G657 V675 L677 H686 E687 H690 Y728 E735 E739
Binding residue
(residue number reindexed from 1)		S368 K369 G370 V388 L390 H399 E400 H403 Y441 E448 E452
Annotation score1
Binding affinityMOAD: ic50=30uM
PDBbind-CN: -logKd/Ki=4.52,IC50=30.0uM
Enzymatic activity
Catalytic site (original residue number in PDB) H686 E687 H690 Y728 E735
Catalytic site (residue number reindexed from 1) H399 E400 H403 Y441 E448
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:4pku, PDBe:4pku, PDBj:4pku
PDBsum4pku
PubMed25372673
UniProtP15917|LEF_BACAN Lethal factor (Gene Name=lef)

[Back to BioLiP]