Structure of PDB 4r5x Chain A Binding Site BS02

Receptor Information
>4r5x 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 IDR5X
InChIInChI=1S/C18H17N5O3/c19-14-4-1-3-13(11-14)17(24)21-16(18(25)22-26)12-5-7-15(8-6-12)23-10-2-9-20-23/h1-11,16,26H,19H2,(H,21,24)(H,22,25)/t16-/m1/s1
InChIKeyMDRSEUSHAKMGJK-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)N)C(=O)NC(c2ccc(cc2)n3cccn3)C(=O)NO
CACTVS 3.385Nc1cccc(c1)C(=O)N[C@@H](C(=O)NO)c2ccc(cc2)n3cccn3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)N)C(=O)N[C@H](c2ccc(cc2)n3cccn3)C(=O)NO
CACTVS 3.385Nc1cccc(c1)C(=O)N[CH](C(=O)NO)c2ccc(cc2)n3cccn3
ACDLabs 12.01O=C(NO)C(c1ccc(cc1)n2nccc2)NC(=O)c3cccc(N)c3
FormulaC18 H17 N5 O3
Name3-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}benzamide
ChEMBL
DrugBank
ZINCZINC000223256198
PDB chain4r5x Chain A Residue 1107 [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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PDB4r5x Two-Pronged Attack: Dual Inhibition of Plasmodium falciparum M1 and M17 Metalloaminopeptidases by a Novel Series of Hydroxamic Acid-Based Inhibitors.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		E319 V459 G460 A461 M462 R489 H496 E497 H500 E519 Y575 Y580 M1034
Binding residue
(residue number reindexed from 1)		E123 V263 G264 A265 M266 R293 H300 E301 H304 E323 Y379 Y384 M838
Annotation score1
Binding affinityMOAD: Ki=5.5uM
PDBbind-CN: -logKd/Ki=5.26,Ki=5.5uM
BindingDB: Ki=5.5nM
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:4r5x, PDBe:4r5x, PDBj:4r5x
PDBsum4r5x
PubMed25299353
UniProtO96935|AMPN_PLAF7 Aminopeptidase N (Gene Name=M1AAP)

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