Structure of PDB 6sbr Chain A Binding Site BS02

Receptor Information
>6sbr Chain A (length=891) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPKIHYRKDYKPSGFIINNVTLNINIHDNETIVRSVLDMDISKHNVGEDL
VFDGVGLKINEISINNKKLVEGEEYTYDNEFLTIFSKFVPKSKFAFSSEV
IIHPETNYALTGLYKSKNIIVSQCEATGFRRITFFIDRPDMMAKYDVTVT
ADKEKYPVLLSNGDKVNEFEIPGGRHGARFNDPHLKPCYLFAVVAGDLKH
LSATYITKYTKKKVELYVFSEEKYVSKLQWALECLKKSMAFDEDYFGLEY
DLSRLNLVAVSDFNVGAMENKGLNIFNANSLLASKKNSIDFSYARILTVV
GHEYFHNYTGNRVTLRDWFQLTLKEGLTVHRENLFSEEMTKTVTTRLSHV
DLLRSVQFLEDSSPLSHPIRPESYVSMENFYTTTVYDKGSEVMRMYLTIL
GEEYYKKGFDIYIKKNDGNTATCEDFNYAMEQAYKMKKADNSANLNQYLL
WFSQSGTPHVSFKYNYDAEKKQYSIHVNQYTKPDENQKEKKPLFIPISVG
LINPENGKEMISQTTLELTKESDTFVFNNIAVKPIPSLFRGFSAPVYIED
NLTDEERILLLKYDSDAFVRYNSCTNIYMKQILMNYNEFLKAKNEKLESF
NLTPVNAQFIDAIKYLLEDPHADAGFKSYIVSLPQDRYIINFVSNLDTDV
LADTKEYIYKQIGDKLNDVYYKMFKSLEAKADDLTYFNDESHVDFDQMNM
RTLRNTLLSLLSKAQYPNILNEIIEHSKSPYPSNWLTSLSVSAYFDKYFE
LYDKTYKLSKDDELLLQEWLKTVSRSDRKDIYEILKKLENEVLKDSKNPN
DIRAVYLPFTNNLRRFHDISGKGYKLIAEVITKTDKFNPMVATQLCEPFK
LWNKLDTKRQELMLNEMNTMLQEPNISNNLKEYLLRLTNKL
Ligand information
Ligand IDL5E
InChIInChI=1S/C11H13Br2NO2/c12-8-2-3-9(13)7-5-11(15,16)10(14)4-1-6(7)8/h2-3,10,15-16H,1,4-5,14H2/p+1/t10-/m0/s1
InChIKeyJKSZJUHJLDPZJQ-JTQLQIEISA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c2c(c1Br)CCC(C(C2)(O)O)[NH3+])Br
CACTVS 3.385[NH3+][CH]1CCc2c(Br)ccc(Br)c2CC1(O)O
OpenEye OEToolkits 2.0.7c1cc(c2c(c1Br)CC[C@@H](C(C2)(O)O)[NH3+])Br
CACTVS 3.385[NH3+][C@H]1CCc2c(Br)ccc(Br)c2CC1(O)O
FormulaC11 H14 Br2 N O2
Name[(7~{S})-1,4-bis(bromanyl)-6,6-bis(oxidanyl)-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium
ChEMBL
DrugBank
ZINC
PDB chain6sbr Chain A Residue 1102 [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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PDB6sbr Aminobenzosuberone derivatives as PfA-M1 inhibitors: Molecular recognition and antiplasmodial evaluation.
Resolution1.54 Å
Binding residue
(original residue number in PDB)		E319 V459 A461 E463 H496 E497 H500 E519 Y580
Binding residue
(residue number reindexed from 1)		E125 V265 A267 E269 H302 E303 H306 E325 Y386
Annotation score1
Binding affinityMOAD: Ki=0.005uM
Enzymatic activity
Catalytic site (original residue number in PDB) E463 H496 E497 H500 E519 E572 Y580
Catalytic site (residue number reindexed from 1) E269 H302 E303 H306 E325 E378 Y386
Enzyme Commision number 3.4.11.-
Gene Ontology
Molecular Function
GO:0008237 metallopeptidase activity
GO:0008270 zinc ion binding
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6sbr, PDBe:6sbr, PDBj:6sbr
PDBsum6sbr
PubMed32182520
UniProtO96935|AMPN_PLAF7 Aminopeptidase N (Gene Name=M1AAP)

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