Structure of PDB 4zy1 Chain I Binding Site BS04

Receptor Information

>4zy1 Chain I (length=517) Species: 186763 (Plasmodium falciparum FcB1/Columbia)

SEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNNP
GKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNSV
AVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNLF
RFFLETLFYEYMTDERFKSTDKNVNMEYIKHLGVYINNADTYKEEVEKAR
VYYFGTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEE
LKMGAYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNL
KAAPGSMIDLMKFDMSGCAAVLGCAYCVGTLKPENVEIHFLSAVCENMVS
KNSYRPGDIITASNGKTIEVGNTDAEGRLTLADALVYAEKLGVDYIVDIA
TLTGAMLYSLGTSYAGVFGNNEELINKILQSSKTSNEPVWWLPIINEYRA
TLNSKYADINQISSSVKASSIVASLFLKEFVQNTAWAHIDIAGVSWNFKA
RKPKGFGVRLLTEFVLN

Ligand information

• Ligand ID: CO3
• InChI: InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2
• InChIKey: BVKZGUZCCUSVTD-UHFFFAOYSA-L
• SMILES:
  OpenEye OEToolkits 1.5.0: C(=O)([O-])[O-]
  ACDLabs 10.04
  CACTVS 3.341: [O-]C([O-])=O
• Formula: C O3
• Name: CARBONATE ION
• DrugBank: DB14531
• PDB chain: 4zy1 Chain I Residue 1004

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): A460 G462 R463 L487
• Binding residue (residue number reindexed from 1): A375 G377 R378 L402
• Annotation score: 3

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.

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