Structure of PDB 4k3n Chain K Binding Site BS04

Receptor Information
>4k3n Chain K (length=509) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNNP
KENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNSVA
VGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNLFR
FFLETLFYEYMTDERFKSEYIKHLGVYINNADTYKEEVEKARVYYFGTYY
ASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEELKMGAYLS
VGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNLKAAPGSMI
DLMKFDMSGCAAVLGCAYCVGTLKPENVEIHFLSAVCENMVSKNSYRPGD
IITASNGKTIEVGNTDAEGRLTLADALVYAEKLGVDYIVDIATLTGAMLY
SLGTSYAGVFGNNEELINKILQSSKTSNEPVWWLPIINEYRATLNSKYAD
INQISSSVKASSIVASLFLKEFVQNTAWAHIDIAGVSWNFKARKPKGFGV
RLLTEFVLN
Ligand information
Ligand ID1OT
InChIInChI=1S/C10H12N3O3P/c11-10(17(14,15)16)8-2-4-9(5-3-8)13-7-1-6-12-13/h1-7,10H,11H2,(H2,14,15,16)/t10-/m1/s1
InChIKeyKEKSMECJAGVZSC-SNVBAGLBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cnn(c1)c2ccc(cc2)C(N)P(=O)(O)O
CACTVS 3.370N[C@@H](c1ccc(cc1)n2cccn2)[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)C(c1ccc(cc1)n2nccc2)N
CACTVS 3.370N[CH](c1ccc(cc1)n2cccn2)[P](O)(O)=O
OpenEye OEToolkits 1.7.6c1cnn(c1)c2ccc(cc2)[C@H](N)P(=O)(O)O
FormulaC10 H12 N3 O3 P
Name{(R)-amino[4-(1H-pyrazol-1-yl)phenyl]methyl}phosphonic acid
ChEMBL
DrugBank
ZINCZINC000096927715
PDB chain4k3n Chain K Residue 1004 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4k3n Synthesis and Structure-Activity Relationships of Phosphonic Arginine Mimetics as Inhibitors of the M1 and M17 Aminopeptidases from Plasmodium falciparum.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		K374 D379 K386 M392 M396 D399 D459 E461 T486 L487 L492 A577
Binding residue
(residue number reindexed from 1)		K281 D286 K293 M299 M303 D306 D366 E368 T393 L394 L399 A484
Annotation score1
Binding affinityMOAD: Ki=0.011uM
Enzymatic activity
Catalytic site (original residue number in PDB) K386 R463
Catalytic site (residue number reindexed from 1) K293 R370
Enzyme Commision number 3.4.11.1: leucyl aminopeptidase.
3.4.13.-
Gene Ontology
Molecular Function
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
GO:0070006 metalloaminopeptidase activity
Biological Process
GO:0006508 proteolysis
GO:0019538 protein metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4k3n, PDBe:4k3n, PDBj:4k3n
PDBsum4k3n
PubMed23713488
UniProtQ8IL11|AMPL_PLAF7 Leucine aminopeptidase (Gene Name=LAP)

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