Structure of PDB 4zw7 Chain A Binding Site BS02

Receptor Information
>4zw7 Chain A (length=888) Species: 186763 (Plasmodium falciparum FcB1/Columbia) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIHYRKDYKPSGFIINQVTLNINIHDQETIVRSVLDMDISKHNVGEDLVF
DGVGLKINEISINNKKLVEGEEYTYDNEFLTIFSKFVPKSKFAFSSEVII
HPETNYALTGLYKSKNIIVSQCEATGFRRITFFIDRPDMMAKYDVTVTAD
KEKYPVLLSNGDKVNEFEIPGGRHGARFNDPPLKPCYLFAVVAGDLKHLS
ATYITKYTKKKVELYVFSEEKYVSKLQWALECLKKSMAFDEDYFGLEYDL
SRLNLVAVSDFNVGAMENKGLNIFNANSLLASKKNSIDFSYARILTVVGH
EYFHQYTGNRVTLRDWFQLTLKEGLTVHRENLFSEEMTKTVTTRLSHVDL
LRSVQFLEDSSPLSHPIRPESYVSMENFYTTTVYDKGSEVMRMYLTILGE
EYYKKGFDIYIKKNDGNTATCEDFNYAMEQAYKMKKADNSANLNQYLLWF
SQSGTPHVSFKYNYDAEKKQYSIHVNQYTKPDENQKEKKPLFIPISVGLI
NPENGKEMISQTTLELTKESDTFVFNNIAVKPIPSLFRGFSAPVYIEDQL
TDEERILLLKYDSDAFVRYNSCTNIYMKQILMNYNEFLKAKNEKLESFQL
TPVNAQFIDAIKYLLEDPHADAGFKSYIVSLPQDRYIINFVSNLDTDVLA
DTKEYIYKQIGDKLNDVYYKMFKSLEAKADDLTYFNDESHVDFDQMNMRT
LRNTLLSLLSKAQYPNILNEIIEHSKSPYPSNWLTSLSVSAYFDKYFELY
DKTYKLSKDDELLLQEWLKTVSRSDRKDIYEILKKLENEVLKDSKNPNDI
RAVYLPFTNNLRRFHDISGKGYKLIAEVITKTDKFNPMVATQLCEPFKLW
NKLDTKRQELMLNEMNTMLQEPQISNNLKEYLLRLTNK
Ligand information
Ligand ID4SZ
InChIInChI=1S/C19H19F3N2O4/c1-19(2,3)28-18(26)23-16(17(25)24-27)11-6-4-10(5-7-11)12-8-13(20)15(22)14(21)9-12/h4-9,16,27H,1-3H3,(H,23,26)(H,24,25)/t16-/m0/s1
InChIKeyUMEUTLPAUYVXPR-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)(C)OC(=O)NC(c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO
OpenEye OEToolkits 1.9.2CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO
CACTVS 3.385CC(C)(C)OC(=O)N[CH](C(=O)NO)c1ccc(cc1)c2cc(F)c(F)c(F)c2
CACTVS 3.385CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(cc1)c2cc(F)c(F)c(F)c2
ACDLabs 12.01CC(OC(NC(c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO)=O)(C)C
FormulaC19 H19 F3 N2 O4
Nametert-butyl [(1S)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluorobiphenyl-4-yl)ethyl]carbamate
ChEMBL
DrugBank
ZINCZINC000584905040
PDB chain4zw7 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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PDB4zw7 Potent dual inhibitors of Plasmodium falciparum M1 and M17 aminopeptidases through optimization of S1 pocket interactions.
Resolution1.95 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)		T109 Q121 E123 A124 V263 G264 A265 H300 E301 H304 E323 E376 Y379 Y384 M838
Annotation score1
Binding affinityMOAD: Ki=19uM
PDBbind-CN: -logKd/Ki=4.72,Ki=19uM
Enzymatic activity
Catalytic site (original residue number in PDB) E463 H496 E497 H500 E519 E572 Y580
Catalytic site (residue number reindexed from 1) E267 H300 E301 H304 E323 E376 Y384
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:4zw7, PDBe:4zw7, PDBj:4zw7
PDBsum4zw7
PubMed26807544
UniProtO96935|AMPN_PLAF7 Aminopeptidase N (Gene Name=M1AAP)

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