Structure of PDB 5d1s Chain A Binding Site BS01

Receptor Information
>5d1s Chain A (length=507) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSRYEKWEKIKQHYQHWSDSLSEEGRGLLKKLQIPIEPKKDDIIHSLSQE
EKELLKRIQIDSSDFLSTEEKEFLKKLQIDIRDSLSEEEKELLNRINPLS
EKEKEFLKKLKLDIQPYDINQRLQDTGGLIDSPSINLDVRKQYKRDIQNI
DALLHQSIGSTLYNKIYLYENMNINNLTATLGADLVDSTDNTKINRGIFN
EFKKNFKYSISSNYMIVDINERPALDNERLKWRIQLSPDTRAGYLENGKL
ILQRNIGLEIKDVQIIKQSEKEYIRIDAKVVPKSKIDTKIQEAQLNINQE
WNKALGLPKYTKLITFNVHNRYASNIVESAYLILNEWKNNIQSDLIKKVT
NYLVDGNGRFVFTDITLPNIAEQYTHQDEIYEQVHSKGLYVPESRSILLH
GPSKGVELRNDSEGFIHEFGHAVDDYAGYLLDKNQSDLVTNSKKFIDIFK
EEGSNLTSYGRTNEAEFFAEAFRLMHSTDHAERLKVQKNAPKTFQFINDQ
IKFIINS
Ligand information
Ligand ID56Q
InChIInChI=1S/C11H15FN2O4S/c1-7-6-9(4-5-10(7)12)19(17,18)14(3)8(2)11(15)13-16/h4-6,8,16H,1-3H3,(H,13,15)/t8-/m1/s1
InChIKeyWVQNSSTZICUBDI-MRVPVSSYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H](N(C)[S](=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
OpenEye OEToolkits 1.9.2Cc1cc(ccc1F)S(=O)(=O)N(C)[C@H](C)C(=O)NO
OpenEye OEToolkits 1.9.2Cc1cc(ccc1F)S(=O)(=O)N(C)C(C)C(=O)NO
CACTVS 3.385C[CH](N(C)[S](=O)(=O)c1ccc(F)c(C)c1)C(=O)NO
ACDLabs 12.01C(C(NO)=O)(N(C)S(c1ccc(c(c1)C)F)(=O)=O)C
FormulaC11 H15 F N2 O4 S
NameN~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-methyl-D-alaninamide
ChEMBLCHEMBL3634955
DrugBank
ZINCZINC000263621200
PDB chain5d1s 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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PDB5d1s Probing the S2' Subsite of the Anthrax Toxin Lethal Factor Using Novel N-Alkylated Hydroxamates.
Resolution2.1 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)		S386 K387 G388 V406 L408 H417 E418 H421 Y459 E466 E470
Annotation score1
Binding affinityMOAD: ic50=9.6uM
PDBbind-CN: -logKd/Ki=5.02,IC50=9.6uM
BindingDB: IC50=37000nM
Enzymatic activity
Catalytic site (original residue number in PDB) H686 E687 H690 Y728 E735
Catalytic site (residue number reindexed from 1) H417 E418 H421 Y459 E466
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:5d1s, PDBe:5d1s, PDBj:5d1s
PDBsum5d1s
PubMed26492514
UniProtP15917|LEF_BACAN Lethal factor (Gene Name=lef)

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