Structure of PDB 4wf6 Chain A Binding Site BS02

Receptor Information
>4wf6 Chain A (length=503) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRYEKWEKIKQHYQHWSDSLSEEGRGLLKKLQIPIEPKKDDIIHSLSQEE
KELLKRIQIDSSDFLSTEEKEFLKKLQIDIRDSLSEEEKELLNPLSEKEK
EFLKKLKLDIQPYDINQRLQDTGGLIDSPSINLDVRKQYKRDIQNIDALL
HQSIGSTLYNKIYLYENMNINNLTATLGADLVDSTDNTKINRGIFNEFKK
NFKYSISSNYMIVDINERPALDNERLKWRIQLSPDTRAGYLENGKLILQR
NIGLEIKDVQIIKQSEKEYIRIDAKVVPKSKIDTKIQEAQLNINQEWNKA
LGLPKYTKLITFNVHNRYASNIVESAYLILNEWKNNIQSDLIKKVTNYLV
DGNGRFVFTDITLPNIAEQYTHQDEIYEQVHSKGLYVPESRSILLHGPSK
GVELRNDSEGFIHEFGHAVDDYAGYLLDKNQSDLVTNSKKFIDIFKEEGS
NLTSYGRTNEAEFFAEAFRLMHSTDHAERLKVQKNAPKTFQFINDQIKFI
INS
Ligand information
Ligand ID407
InChIInChI=1S/C10H13FN2O4S/c1-6-5-8(3-4-9(6)11)18(16,17)13-7(2)10(14)12-15/h3-5,7,13,15H,1-2H3,(H,12,14)/t7-/m1/s1
InChIKeyPGNDHTMCXOFNMS-SSDOTTSWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(ccc1F)S(=O)(=O)N[C@H](C)C(=O)NO
CACTVS 3.385C[CH](N[S](=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
ACDLabs 12.01Fc1c(cc(cc1)S(=O)(=O)NC(C(=O)NO)C)C
OpenEye OEToolkits 1.9.2Cc1cc(ccc1F)S(=O)(=O)NC(C)C(=O)NO
CACTVS 3.385C[C@@H](N[S](=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
FormulaC10 H13 F N2 O4 S
NameN~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide
ChEMBLCHEMBL201868
DrugBank
ZINCZINC000014946078
PDB chain4wf6 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

[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]
PDB4wf6 Probing the S2' Subsite of the Anthrax Toxin Lethal Factor Using Novel N-Alkylated Hydroxamates.
Resolution2.6521 Å
Binding residue
(original residue number in PDB)		S655 K656 G657 L658 V675 L677 H686 E687 H690 Y728 E735 E739
Binding residue
(residue number reindexed from 1)		S382 K383 G384 L385 V402 L404 H413 E414 H417 Y455 E462 E466
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.30,IC50=0.5uM
BindingDB: IC50=1600nM
Enzymatic activity
Catalytic site (original residue number in PDB) H686 E687 H690 Y728 E735
Catalytic site (residue number reindexed from 1) H413 E414 H417 Y455 E462
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:4wf6, PDBe:4wf6, PDBj:4wf6
PDBsum4wf6
PubMed26492514
UniProtP15917|LEF_BACAN Lethal factor (Gene Name=lef)

[Back to BioLiP]