Structure of PDB 4k3n Chain I Binding Site BS04

Receptor Information
>4k3n Chain I (length=518) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNNP
GKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNSV
AVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNLF
RFFLETLFYEYMTDERFKSTDKNVNMEYIKHLGVYINNADTYKEEVEKAR
VYYFGTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEE
LKMGAYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNL
KAAPGSMIDLMKFDMSGCAAVLGCAYCVGTLKPENVEIHFLSAVCENMVS
KNSYRPGDIITASNGKTIEVGNTDAEGRLTLADALVYAEKLGVDYIVDIA
TLTGAMLYSLGTSYAGVFGNNEELINKILQSSKTSNEPVWWLPIINEYRA
TLNSKYADINQISSSVKASSIVASLFLKEFVQNTAWAHIDIAGVSWNFKA
RKPKGFGVRLLTEFVLND
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 I Residue 1004 [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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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 D399 D459 E461 T486 L487 L492 A577
Binding residue
(residue number reindexed from 1)		K289 D294 K301 M307 D314 D374 E376 T401 L402 L407 A492
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) 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:4k3n, PDBe:4k3n, PDBj:4k3n
PDBsum4k3n
PubMed23713488
UniProtQ8IL11|AMPL_PLAF7 Leucine aminopeptidase (Gene Name=LAP)

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