Structure of PDB 4k5m Chain A Binding Site BS02

Receptor Information
>4k5m 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 ID1OV
InChIInChI=1S/C5H15N4O3P/c6-4(13(10,11)12)2-1-3-9-5(7)8/h4H,1-3,6H2,(H4,7,8,9)(H2,10,11,12)/t4-/m1/s1
InChIKeyMMEPWCMDQUSOLC-SCSAIBSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(CC(N)P(=O)(O)O)CNC(=N)N
OpenEye OEToolkits 1.7.6[H]/N=C(/N)\NCCC[C@H](N)P(=O)(O)O
ACDLabs 12.01O=P(O)(O)C(N)CCCNC(=[N@H])N
CACTVS 3.370N[CH](CCCNC(N)=N)[P](O)(O)=O
CACTVS 3.370N[C@@H](CCCNC(N)=N)[P](O)(O)=O
FormulaC5 H15 N4 O3 P
Name[(1R)-1-amino-4-carbamimidamidobutyl]phosphonic acid
ChEMBL
DrugBank
ZINCZINC000025964403
PDB chain4k5m Chain A Residue 1106 [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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PDB4k5m Synthesis and Structure-Activity Relationships of Phosphonic Arginine Mimetics as Inhibitors of the M1 and M17 Aminopeptidases from Plasmodium falciparum.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		E319 A461 M462 E463 H496 E497 H500 E519 Y575 Y580
Binding residue
(residue number reindexed from 1)		E124 A266 M267 E268 H301 E302 H305 E324 Y380 Y385
Annotation score1
Binding affinityMOAD: Ki=193uM
PDBbind-CN: -logKd/Ki=3.71,Ki=193uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4k5m, PDBe:4k5m, PDBj:4k5m
PDBsum4k5m
PubMed23713488
UniProtO96935|AMPN_PLAF7 Aminopeptidase N (Gene Name=M1AAP)

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