Structure of PDB 4pkt Chain A Binding Site BS01

Receptor Information
>4pkt Chain A (length=499) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSRYEKWEKIKQHYQHWSDSLSEEGRGLLKKLQIPIEPKKDDIIHSLSQE
EKELLKRIQIDSSDFLSTEEKEFLKKLQIDIRDSSSNPLSEKEKEFLKKL
KLDIQPYDINQRLQDTGGLIDSPSINLDVRKQYKRDIQNIDALLHQSIGS
TLYNKIYLYENMNINNLTATLGADLVDSTDNTKINRGIFNEFKKNFKYSI
SSNYMIVDINERPALDNERLKWRIQLSPDTRAGYLENGKLILQRNIGLEI
KDVQIIKQSEKEYIRIDAKVVPKSKIDTKIQEAQLNINQEWNKALGLPKY
TKLITFNVHNRYASNIVESAYLILNEWKNNIQSDLIKKVTNYLVDGNGRF
VFTDITLPNIAEQYTHQDEIYEQVHSKGLYVPESRSILLHGPSKGVELRN
DSEGFIHEFGHAVDDYAGYLLDKNQSDLVTNSKKFIDIFKEEGSNLTSYG
RTNEAEFFAEAFRLMHSTDHAERLKVQKNAPKTFQFINDQIKFIINSLV
Ligand information
Ligand ID30O
InChIInChI=1S/C17H18FN3O6S/c1-11-9-15(7-8-16(11)18)28(26,27)20(12(2)17(22)19-23)10-13-3-5-14(6-4-13)21(24)25/h3-9,12,23H,10H2,1-2H3,(H,19,22)/t12-/m1/s1
InChIKeyCUVKDHHEPRADRD-GFCCVEGCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(ccc1F)S(=O)(=O)N(Cc2ccc(cc2)[N+](=O)[O-])[C@H](C)C(=O)NO
CACTVS 3.385C[C@@H](N(Cc1ccc(cc1)[N+]([O-])=O)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO
CACTVS 3.385C[CH](N(Cc1ccc(cc1)[N+]([O-])=O)[S](=O)(=O)c2ccc(F)c(C)c2)C(=O)NO
OpenEye OEToolkits 1.9.2Cc1cc(ccc1F)S(=O)(=O)N(Cc2ccc(cc2)[N+](=O)[O-])C(C)C(=O)NO
ACDLabs 12.01Fc1c(cc(cc1)S(=O)(=O)N(C(C(=O)NO)C)Cc2ccc([N+]([O-])=O)cc2)C
FormulaC17 H18 F N3 O6 S
NameN~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(4-nitrobenzyl)-D-alaninamide
ChEMBL
DrugBank
ZINCZINC000219047848
PDB chain4pkt 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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PDB4pkt Anthrax toxin lethal factor domain 3 is highly mobile and responsive to ligand binding.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D328 K656 G657 V675 L677 H686 E687 H690 Y728 R742
Binding residue
(residue number reindexed from 1)		D64 K377 G378 V396 L398 H407 E408 H411 Y449 R463
Annotation score1
Binding affinityMOAD: ic50=14.9uM
PDBbind-CN: -logKd/Ki=4.83,IC50=14.9uM
Enzymatic activity
Catalytic site (original residue number in PDB) H686 E687 H690 Y728 E735
Catalytic site (residue number reindexed from 1) H407 E408 H411 Y449 E456
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:4pkt, PDBe:4pkt, PDBj:4pkt
PDBsum4pkt
PubMed25372673
UniProtP15917|LEF_BACAN Lethal factor (Gene Name=lef)

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