Structure of PDB 4zw6 Chain A Binding Site BS01

Receptor Information
>4zw6 Chain A (length=889) Species: 186763 (Plasmodium falciparum FcB1/Columbia) [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 ID4SY
InChIInChI=1S/C17H22N4O4/c1-17(2,3)25-16(23)19-14(15(22)20-24)12-7-5-11(6-8-12)13-9-18-21(4)10-13/h5-10,14,24H,1-4H3,(H,19,23)(H,20,22)/t14-/m0/s1
InChIKeySASAIIBKYJIJKV-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)c2cnn(c2)C)C(=O)NO
ACDLabs 12.01c1(ccc(cc1)c2cnn(c2)C)C(NC(OC(C)(C)C)=O)C(=O)NO
CACTVS 3.385Cn1cc(cn1)c2ccc(cc2)[CH](NC(=O)OC(C)(C)C)C(=O)NO
CACTVS 3.385Cn1cc(cn1)c2ccc(cc2)[C@H](NC(=O)OC(C)(C)C)C(=O)NO
OpenEye OEToolkits 1.9.2CC(C)(C)OC(=O)NC(c1ccc(cc1)c2cnn(c2)C)C(=O)NO
FormulaC17 H22 N4 O4
Nametert-butyl {(1S)-2-(hydroxyamino)-1-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-2-oxoethyl}carbamate
ChEMBL
DrugBank
ZINCZINC000584905026
PDB chain4zw6 Chain A Residue 1101 [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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PDB4zw6 Potent dual inhibitors of Plasmodium falciparum M1 and M17 aminopeptidases through optimization of S1 pocket interactions.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		E319 V459 G460 A461 R489 H496 E497 H500 E519 Y575 Y580 M1034
Binding residue
(residue number reindexed from 1)		E124 V264 G265 A266 R294 H301 E302 H305 E324 Y380 Y385 M839
Annotation score1
Binding affinityMOAD: Ki=1.9uM
PDBbind-CN: -logKd/Ki=5.72,Ki=1.9uM
Enzymatic activity
Catalytic site (original residue number in PDB) E463 H496 E497 H500 E519 E572 Y580
Catalytic site (residue number reindexed from 1) E268 H301 E302 H305 E324 E377 Y385
Enzyme Commision number 3.4.11.-
Gene Ontology
Molecular Function
GO:0008237 metallopeptidase activity
GO:0008270 zinc ion binding
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:4zw6, PDBe:4zw6, PDBj:4zw6
PDBsum4zw6
PubMed26807544
UniProtO96935|AMPN_PLAF7 Aminopeptidase N (Gene Name=M1AAP)

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