Structure of PDB 8ez2 Chain A Binding Site BS01

Receptor Information
>8ez2 Chain A (length=890) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPKIHYRKDYKPSGFIINQVTLNINIHDQETIVRSVLDMDISKHNVGEDL
VFDGVGLKINEISINNKKLVEGEEYTYDNEFLTIFSKFVPKSKFAFSSEV
IIHPETNYALTGLYKSKNIIVSQCEATGFRRITFFIDRPDMMAKYDVTVT
ADKEKYPVLLSNGDKVNEFEIPGGRHGARFNDPPLKPCYLFAVVAGDLKH
LSATYITKYTKKKVELYVFSEEKYVSKLQWALECLKKSMAFDEDYFGLEY
DLSRLNLVAVSDFNVGAMENKGLNIFNANSLLASKKNSIDFSYARILTVV
GHEYFHQYTGNRVTLRDWFQLTLKEGLTVHRENLFSEEMTKTVTTRLSHV
DLLRSVQFLEDSSPLSHPIRPESYVSMENFYTTTVYDKGSEVMRMYLTIL
GEEYYKKGFDIYIKKNDGNTATCEDFNYAMEQAYKMKKADNSANLNQYLL
WFSQSGTPHVSFKYNYDAEKKQYSIHVNQYTKPDENQKEKKPLFIPISVG
LINPENGKEMISQTTLELTKESDTFVFNNIAVKPIPSLFRGFSAPVYIED
QLTDEERILLLKYDSDAFVRYNSCTNIYMKQILMNYNEFLKAKNEKLESF
QLTPVNAQFIDAIKYLLEDPHADAGFKSYIVSLPQDRYIINFVSNLDTDV
LADTKEYIYKQIGDKLNDVYYKMFKSLEAKADDLTYFNDESHVDFDQMNM
RTLRNTLLSLLSKAQYPNILNEIIEHSKSPYPSNWLTSLSVSAYFDKYFE
LYDKTYKLSKDDELLLQEWLKTVSRSDRKDIYEILKKLENEVLKDSKNPN
DIRAVYLPFTNNLRRFHDISGKGYKLIAEVITKTDKFNPMVATQLCEPFK
LWNKLDTKRQELMLNEMNTMLQEPQISNNLKEYLLRLTNK
Ligand information
Ligand IDX68
InChIInChI=1S/C16H15BrFN3O3/c17-11-6-4-10(5-7-11)15(16(23)21-24)20-14(22)9-19-13-3-1-2-12(18)8-13/h1-8,15,19,24H,9H2,(H,20,22)(H,21,23)/t15-/m1/s1
InChIKeyCJYHJSOVGCDGDR-OAHLLOKOSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Brc1ccc(cc1)C(NC(=O)CNc1cccc(F)c1)C(=O)NO
CACTVS 3.385ONC(=O)[C@H](NC(=O)CNc1cccc(F)c1)c2ccc(Br)cc2
CACTVS 3.385ONC(=O)[CH](NC(=O)CNc1cccc(F)c1)c2ccc(Br)cc2
OpenEye OEToolkits 2.0.7c1cc(cc(c1)F)NCC(=O)NC(c2ccc(cc2)Br)C(=O)NO
OpenEye OEToolkits 2.0.7c1cc(cc(c1)F)NCC(=O)N[C@H](c2ccc(cc2)Br)C(=O)NO
FormulaC16 H15 Br F N3 O3
NameN-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-(3-fluorophenyl)glycinamide
ChEMBL
DrugBank
ZINC
PDB chain8ez2 Chain A Residue 1103 [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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PDB8ez2 Structure-based development of potent Plasmodium falciparum M1 and M17 aminopeptidase selective and dual inhibitors via S1'-region optimisation.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		E319 V459 G460 A461 H496 E497 H500 E519 Y575 T576 Y580
Binding residue
(residue number reindexed from 1)		E125 V265 G266 A267 H302 E303 H306 E325 Y381 T382 Y386
Annotation score1
Enzymatic activity
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:8ez2, PDBe:8ez2, PDBj:8ez2
PDBsum8ez2
PubMed36634455
UniProtO96935|AMPN_PLAF7 Aminopeptidase N (Gene Name=M1AAP)

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