Structure of PDB 4zyq Chain A Binding Site BS02

Receptor Information

>4zyq Chain A (length=517) Species: 186763 (Plasmodium falciparum FcB1/Columbia)

ASEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNN
PKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNSV
AVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNLF
RFFLETLFYEYMTDERFKSTDKNVMEYIKHLGVYINNADTYKEEVEKARV
YYFGTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEEL
KMGAYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNLK
AAPGSMIDLMKFDMSGCAAVLGCAYCVGTLKPENVEIHFLSAVCENMVSK
NSYRPGDIITASNGKTIEVGNTDAEGRLTLADALVYAEKLGVDYIVDIAT
LTGAMLYSLGTSYAGVFGNNEELINKILQSSKTSNEPVWWLPIINEYRAT
LNSKYADINQISSSVKASSIVASLFLKEFVQNTAWAHIDIAGVSWNFKAR
KPKGFGVRLLTEFVLND

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 4zyq Chain A Residue 1002

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4zyq Potent dual inhibitors of Plasmodium falciparum M1 and M17 aminopeptidases through optimization of S1 pocket interactions.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): K374 D379 D399 E461
• Binding residue (residue number reindexed from 1): K288 D293 D313 E375
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): K386 R463
• Catalytic site (residue number reindexed from 1): K300 R377
• Enzyme Commision number: 3.4.11.1: leucyl aminopeptidase.

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

External links

• PDB: RCSB:4zyq, PDBe:4zyq, PDBj:4zyq
• PDBsum: 4zyq
• PubMed: 26807544
• UniProt: A0A024V0B1