Structure of PDB 3kr5 Chain A Binding Site BS04

Receptor Information
>3kr5 Chain A (length=518) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNN
PGKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNS
VAVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNL
FRFFLETLFYEYMTDERFKSTDKNVMEYIKHLGVYINNADTYKEEVEKAR
VYYFGTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEE
LKMGAYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNL
KAAPGSMIDLMKFDMSGCAAVLGCAYCVGTLKPENVEIHFLSAVCENMVS
KNSYRPGDIITASNGKTIEVGNTDAEGRLTLADALVYAEKLGVDYIVDIA
TLTGAMLYSLGTSYAGVFGNNEELINKILQSSKTSNEPVWWLPIINEYRA
TLNSKYADINQISSSVKASSIVASLFLKEFVQNTAWAHIDIAGVSWNFKA
RKPKGFGVRLLTEFVLND
Ligand information
Ligand IDBEY
InChIInChI=1S/C19H24NO4P/c20-18(12-11-15-7-3-1-4-8-15)25(23,24)14-17(19(21)22)13-16-9-5-2-6-10-16/h1-10,17-18H,11-14,20H2,(H,21,22)(H,23,24)/t17-,18+/m1/s1
InChIKeyQELOIXSGJMIHBZ-MSOLQXFVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[C@H](CCc1ccccc1)[P@@](O)(=O)C[C@@H](Cc2ccccc2)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC[C@@H](N)[P@@](=O)(C[C@@H](Cc2ccccc2)C(=O)O)O
CACTVS 3.341N[CH](CCc1ccccc1)[P](O)(=O)C[CH](Cc2ccccc2)C(O)=O
ACDLabs 10.04O=C(O)C(Cc1ccccc1)CP(=O)(O)C(N)CCc2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCC(N)P(=O)(CC(Cc2ccccc2)C(=O)O)O
FormulaC19 H24 N O4 P
Name(2S)-3-[(R)-[(1S)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]-2-benzylpropanoic acid
ChEMBLCHEMBL393949
DrugBankDB07448
ZINCZINC000013522020
PDB chain3kr5 Chain A Residue 1003 [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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PDB3kr5 Structure of the Plasmodium falciparum M17 aminopeptidase and significance for the design of drugs targeting the neutral exopeptidases
Resolution2.56 Å
Binding residue
(original residue number in PDB)		K374 D379 K386 M396 F398 D399 N457 D459 E461 L487 T488 G489 A577
Binding residue
(residue number reindexed from 1)		K289 D294 K301 M311 F313 D314 N372 D374 E376 L402 T403 G404 A492
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.89,Ki=13nM
Enzymatic activity
Catalytic site (original residue number in PDB) K386 R463
Catalytic site (residue number reindexed from 1) K301 R378
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:3kr5, PDBe:3kr5, PDBj:3kr5
PDBsum3kr5
PubMed20133789
UniProtQ8IL11|AMPL_PLAF7 Leucine aminopeptidase (Gene Name=LAP)

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