Structure of PDB 8h46 Chain A Binding Site BS02

Receptor Information

>8h46 Chain A (length=321) Species: 1648923 (Bacillus paralicheniformis)

KKKVALITTGGAIASRKTESGRLAAGAISGPELAEMCSLPEDVQIDVYPA
FQLNSMHITFQHLLELKQTVERVFQDGSYDGVVVTHGTDTLEETAYFLDL
TLQDERPVVVTGSQRAPEQQGTDAYTNIRHAVYTACSPDIKGAGTVVVFN
ERIFNARYVKKVHASNLQGFDVFGFGYLGIIDNDKVYVYQKPLKRDVHQL
QRPLPEVDIVKCYLDGDGKFIRAAVREGAAGIVLEGVGRGQVPPNMVGDI
EQALHQGVYIVITTSAEEGEVYTTYDYAGSSYDLAKKGVILGKDYDSKKA
RMKLAVLLASYEEGIKDKFCY

Ligand information

• Ligand ID: ASN
• InChI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
• InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N
• SMILES:
  CACTVS 3.370: N[C@@H](CC(N)=O)C(O)=O
  ACDLabs 12.01: O=C(N)CC(N)C(=O)O
  CACTVS 3.370: N[CH](CC(N)=O)C(O)=O
  OpenEye OEToolkits 1.7.2: C(C(C(=O)O)N)C(=O)N
  OpenEye OEToolkits 1.7.2: C([C@@H](C(=O)O)N)C(=O)N
• Formula: C4 H8 N2 O3
• Name: ASPARAGINE
• ChEMBL: CHEMBL58832
• DrugBank: DB00174
• ZINC: ZINC000001532556
• PDB chain: 8h46 Chain A Residue 408

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8h46 Structure-based rational design of Bacillus licheniformis L-asparaginase with low/no D-asparaginase activity for a safer enzyme
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): A13 N55 S56 G88 T89 D90 S114
• Binding residue (residue number reindexed from 1): A12 N54 S55 G87 T88 D89 S113
• Annotation score: 5

Gene Ontology

Molecular Function

• GO:0004067 asparaginase activity
• GO:0016787 hydrolase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006528 asparagine metabolic process

External links

• PDB: RCSB:8h46, PDBe:8h46, PDBj:8h46
• PDBsum: 8h46
• UniProt: A0A6I7U6Y2