Structure of PDB 5y1t Chain A Binding Site BS02

Receptor Information
>5y1t Chain A (length=890) Species: 186763 (Plasmodium falciparum FcB1/Columbia) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKIHYRKDYKPSGFIINNVTLNINIHDNETIVRSVLDMDISKHNVGEDLV
FDGVGLKINEISINNKKLVEGEEYTYDNEFLTIFSKFVPKSKFAFSSEVI
IHPETNYALTGLYKSKNIIVSQCEATGFRRITFFIDRPDMMAKYDVTVTA
DKEKYPVLLSNGDKVNEFEIPGGRHGARFNDPHLKPCYLFAVVAGDLKHL
SATYITKYTKKKVELYVFSEEKYVSKLQWALECLKKSMAFDEDYFGLEYD
LSRLNLVAVSDFNVGAMENKGLNIFNANSLLASKKNSIDFSYARILTVVG
HEYFHNYTGNRVTLRDWFQLTLKEGLTVHRENLFSEEMTKTVTTRLSHVD
LLRSVQFLEDSSPLSHPIRPESYVSMENFYTTTVYDKGSEVMRMYLTILG
EEYYKKGFDIYIKKNDGNTATCEDFNYAMEQAYKMKKADNSANLNQYLLW
FSQSGTPHVSFKYNYDAEKKQYSIHVNQYTKPDENQKEKKPLFIPISVGL
INPENGKEMISQTTLELTKESDTFVFNNIAVKPIPSLFRGFSAPVYIEDN
LTDEERILLLKYDSDAFVRYNSCTNIYMKQILMNYNEFLKAKNEKLESFN
LTPVNAQFIDAIKYLLEDPHADAGFKSYIVSLPQDRYIINFVSNLDTDVL
ADTKEYIYKQIGDKLNDVYYKMFKSLEAKADDLTYFNDESHVDFDQMNMR
TLRNTLLSLLSKAQYPNILNEIIEHSKSPYPSNWLTSLSVSAYFDKYFEL
YDKTYKLSKDDELLLQEWLKTVSRSDRKDIYEILKKLENEVLKDSKNPND
IRAVYLPFTNNLRRFHDISGKGYKLIAEVITKTDKFNPMVATQLCEPFKL
WNKLDTKRQELMLNEMNTMLQEPNISNNLKEYLLRLTNKL
Ligand information
Ligand IDE8G
InChIInChI=1S/C16H25N3O3/c1-10(2)8-14(15(20)19-22)18-16(21)17-9-13-7-5-6-11(3)12(13)4/h5-7,10,14,22H,8-9H2,1-4H3,(H,19,20)(H2,17,18,21)/t14-/m0/s1
InChIKeyOHCMBYBSFAJCOD-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)C[CH](NC(=O)NCc1cccc(C)c1C)C(=O)NO
OpenEye OEToolkits 2.0.6Cc1cccc(c1C)CNC(=O)NC(CC(C)C)C(=O)NO
OpenEye OEToolkits 2.0.6Cc1cccc(c1C)CNC(=O)N[C@@H](CC(C)C)C(=O)NO
CACTVS 3.385CC(C)C[C@H](NC(=O)NCc1cccc(C)c1C)C(=O)NO
FormulaC16 H25 N3 O3
Name(2S)-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
ChEMBLCHEMBL3763918
DrugBank
ZINCZINC000653810030
PDB chain5y1t Chain A Residue 1105 [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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PDB5y1t Development of peptidomimetic hydroxamates as PfA-M1 and PfA-M17 dual inhibitors: Biological evaluation and structural characterization by cocrystallization
Resolution2.14 Å
Binding residue
(original residue number in PDB)		E319 V459 G460 A461 E463 H496 E497 H500 E519 E572 Y575 Y580 M1034
Binding residue
(residue number reindexed from 1)		E124 V264 G265 A266 E268 H301 E302 H305 E324 E377 Y380 Y385 M839
Annotation score1
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:5y1t, PDBe:5y1t, PDBj:5y1t
PDBsum5y1t
PubMed
UniProtO96935|AMPN_PLAF7 Aminopeptidase N (Gene Name=M1AAP)

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