Structure of PDB 8ex3 Chain A Binding Site BS02

Receptor Information
>8ex3 Chain A (length=889) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKIHYRKDYKPSGFIINQVTLNINIHDQETIVRSVLDMDISKHNVGEDLV
FDGVGLKINEISINNKKLVEGEEYTYDNEFLTIFSKFVPKSKFAFSSEVI
IHPETNYALTGLYKSKNIIVSQCEATGFRRITFFIDRPDMMAKYDVTVTA
DKEKYPVLLSNGDKVNEFEIPGGRHGARFNDPPLKPCYLFAVVAGDLKHL
SATYITKYTKKKVELYVFSEEKYVSKLQWALECLKKSMAFDEDYFGLEYD
LSRLNLVAVSDFNVGAMENKGLNIFNANSLLASKKNSIDFSYARILTVVG
HEYFHQYTGNRVTLRDWFQLTLKEGLTVHRENLFSEEMTKTVTTRLSHVD
LLRSVQFLEDSSPLSHPIRPESYVSMENFYTTTVYDKGSEVMRMYLTILG
EEYYKKGFDIYIKKNDGNTATCEDFNYAMEQAYKMKKADNSANLNQYLLW
FSQSGTPHVSFKYNYDAEKKQYSIHVNQYTKPDENQKEKKPLFIPISVGL
INPENGKEMISQTTLELTKESDTFVFNNIAVKPIPSLFRGFSAPVYIEDQ
LTDEERILLLKYDSDAFVRYNSCTNIYMKQILMNYNEFLKAKNEKLESFQ
LTPVNAQFIDAIKYLLEDPHADAGFKSYIVSLPQDRYIINFVSNLDTDVL
ADTKEYIYKQIGDKLNDVYYKMFKSLEAKADDLTYFNDESHVDFDQMNMR
TLRNTLLSLLSKAQYPNILNEIIEHSKSPYPSNWLTSLSVSAYFDKYFEL
YDKTYKLSKDDELLLQEWLKTVSRSDRKDIYEILKKLENEVLKDSKNPND
IRAVYLPFTNNLRRFHDISGKGYKLIAEVITKTDKFNPMVATQLCEPFKL
WNKLDTKRQELMLNEMNTMLQEPQISNNLKEYLLRLTNK
Ligand information
Ligand IDX10
InChIInChI=1S/C22H18F3N3O3/c23-17-10-15(11-18(24)20(17)25)13-6-8-14(9-7-13)21(22(30)28-31)27-19(29)12-26-16-4-2-1-3-5-16/h1-11,21,26,31H,12H2,(H,27,29)(H,28,30)/t21-/m1/s1
InChIKeyNAFBHKRYHPXZDP-OAQYLSRUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385ONC(=O)[CH](NC(=O)CNc1ccccc1)c2ccc(cc2)c3cc(F)c(F)c(F)c3
OpenEye OEToolkits 2.0.7c1ccc(cc1)NCC(=O)NC(c2ccc(cc2)c3cc(c(c(c3)F)F)F)C(=O)NO
OpenEye OEToolkits 2.0.7c1ccc(cc1)NCC(=O)N[C@H](c2ccc(cc2)c3cc(c(c(c3)F)F)F)C(=O)NO
ACDLabs 12.01Fc1cc(cc(F)c1F)c1ccc(cc1)C(NC(=O)CNc1ccccc1)C(=O)NO
CACTVS 3.385ONC(=O)[C@H](NC(=O)CNc1ccccc1)c2ccc(cc2)c3cc(F)c(F)c(F)c3
FormulaC22 H18 F3 N3 O3
NameN-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-N~2~-phenylglycinamide
ChEMBL
DrugBank
ZINC
PDB chain8ex3 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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PDB8ex3 Structure-based development of potent Plasmodium falciparum M1 and M17 aminopeptidase selective and dual inhibitors via S1'-region optimisation.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		T305 Q317 E319 A320 V459 G460 A461 H496 E497 H500 E519 E572 Y575 Y580 M1034
Binding residue
(residue number reindexed from 1)		T110 Q122 E124 A125 V264 G265 A266 H301 E302 H305 E324 E377 Y380 Y385 M839
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:8ex3, PDBe:8ex3, PDBj:8ex3
PDBsum8ex3
PubMed36634455
UniProtO96935|AMPN_PLAF7 Aminopeptidase N (Gene Name=M1AAP)

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