Structure of PDB 4zy1 Chain A Binding Site BS03

Receptor Information

>4zy1 Chain A (length=518) Species: 186763 (Plasmodium falciparum FcB1/Columbia)

ASEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNN
PGKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNS
VAVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNL
FRFFLETLFYEYMTDERFKSTDKNVNMEYIKHLGVYINNADTYKEEVEKA
RVYYFGTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELE
ELKMGAYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYN
LKAAPGSMIDLMKFDMSGCAAVLGCAYCVGTLKPENVEIHFLSAVCENMV
SKNSYRPGDIITASNGKTIEVGNTDAEGRLTLADALVYAEKLGVDYIVDI
ATLTGAMLYSLGTSYAGVFGNNEELINKILQSSKTSNEPVWWLPIINEYR
ATLNSKYADINQISSVKASSIVASLFLKEFVQNTAWAHIDIAGVSWNFKA
RKPKGFGVRLLTEFVLND

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: 4zy1 Chain A Residue 1003

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4zy1 Potent dual inhibitors of Plasmodium falciparum M1 and M17 aminopeptidases through optimization of S1 pocket interactions.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): D379 D459 E461
• Binding residue (residue number reindexed from 1): D295 D375 E377
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): K386 R463
• Catalytic site (residue number reindexed from 1): K302 R379
• 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:4zy1, PDBe:4zy1, PDBj:4zy1
• PDBsum: 4zy1
• PubMed: 26807544
• UniProt: A0A024V0B1