Structure of PDB 4dv8 Chain A Binding Site BS02

Receptor Information
>4dv8 Chain A (length=512) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSRYEKWEKIKQHYQHWSDSLSEEGRGLLKKLQIPIEPKKDDIIHSLSQE
EKELLKRIQIDSSDFLSTEEKEFLKKLQIDIRDSLSEEEKELLNRIQVDS
SNPLSEKEKEFLKKLKLDIQPYDINQRLQDTGGLIDSPSINLDVRKQYKR
DIQNIDALLHQSIGSTLYNKIYLYENMNINNLTATLGADLVDSTDNTKIN
RGIFNEFKKNFKYSISSNYMIVDINERPALDNERLKWRIQLSPDTRAGYL
ENGKLILQRNIGLEIKDVQIIKQSEKEYIRIDAKVVPKSKIDTKIQEAQL
NINQEWNKALGLPKYTKLITFNVHNRYASNIVESAYLILNEWKNNIQSDL
IKKVTNYLVDGNGRFVFTDITLPNIAEQYTHQDEIYEQVHSKGLYVPESR
SILLHGPSKGVELRNDSEGFIHEFGHAVDDYAGYLLDKNQSDLVTNSKKF
IDIFKEEGSNLTSYGRTNEAEFFAEAFRLMHSTDHAERLKVQKNAPKTFQ
FINDQIKFIINS
Ligand information
Ligand ID0LX
InChIInChI=1S/C22H28F2N2O3/c1-29-21(17-7-11-20(24)12-8-17)14-18(22(27)26-28)4-2-3-13-25-15-16-5-9-19(23)10-6-16/h5-12,18,21,25,28H,2-4,13-15H2,1H3,(H,26,27)/t18-,21+/m0/s1
InChIKeySZPWYHRMRFNOHH-GHTZIAJQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COC(CC(CCCCNCc1ccc(cc1)F)C(=O)NO)c2ccc(cc2)F
CACTVS 3.370CO[CH](C[CH](CCCCNCc1ccc(F)cc1)C(=O)NO)c2ccc(F)cc2
CACTVS 3.370CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c2ccc(F)cc2
ACDLabs 12.01Fc1ccc(cc1)CNCCCCC(C(=O)NO)CC(OC)c2ccc(F)cc2
OpenEye OEToolkits 1.7.6CO[C@H](C[C@H](CCCCNCc1ccc(cc1)F)C(=O)NO)c2ccc(cc2)F
FormulaC22 H28 F2 N2 O3
Name(2S)-6-[(4-fluorobenzyl)amino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide
ChEMBLCHEMBL1760318
DrugBank
ZINCZINC000071330007
PDB chain4dv8 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

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PDB4dv8 Antidotes to anthrax lethal factor intoxication. Part 3: Evaluation of core structures and further modifications to the C2-side chain.
Resolution1.632 Å
Binding residue
(original residue number in PDB)		Q646 V653 S655 G657 L658 E676 L677 H686 E687 H690 Y728 E735 E739
Binding residue
(residue number reindexed from 1)		Q382 V389 S391 G393 L394 E412 L413 H422 E423 H426 Y464 E471 E475
Annotation score1
Binding affinityMOAD: Ki=0.58nM
PDBbind-CN: -logKd/Ki=9.24,Ki=0.58nM
BindingDB: Ki=0.58nM
Enzymatic activity
Catalytic site (original residue number in PDB) H686 E687 H690 Y728 E735
Catalytic site (residue number reindexed from 1) H422 E423 H426 Y464 E471
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:4dv8, PDBe:4dv8, PDBj:4dv8
PDBsum4dv8
PubMed22342144
UniProtP15917|LEF_BACAN Lethal factor (Gene Name=lef)

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