Structure of PDB 7cbr Chain B Binding Site BS01

Receptor Information

>7cbr Chain B (length=321) Species: 1648923 (Bacillus paralicheniformis)

KKKVALITTGGTIASRKTESGRLAAGAISGPELAEMCSLPEDVQIDVYPA
FQLPSMHITFQHLLELKQTVERVFQDGSYDGVVVTHGTDTLEETAYFLDL
TLQDERPVVVTGSQRAPEQQGTDAYTNIRHAVYTACSPDIKGAGTVVVFN
ERIFNARYVKKVHASNLQGFDVFGFGYLGIIDNDKVYVYQKPLKRDVHQL
QRPLPEVDIVKCYLDGDGKFIRAAVREGAAGIVLEGVGRGQVPPNMVGDI
EQALHQGVYIVITTSAEEGEVYTTYDMAGSSYDLAKKGVILGKDYDSKKA
RMKLAVLLASYEEGIKDKFCY

Ligand information

• Ligand ID: DSG
• InChI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1
• InChIKey: DCXYFEDJOCDNAF-UWTATZPHSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C([C@H](C(=O)O)N)C(=O)N
  ACDLabs 10.04: O=C(N)CC(N)C(=O)O
  CACTVS 3.341: N[C@H](CC(N)=O)C(O)=O
  CACTVS 3.341: N[CH](CC(N)=O)C(O)=O
  OpenEye OEToolkits 1.5.0: C(C(C(=O)O)N)C(=O)N
• Formula: C4 H8 N2 O3
• Name: D-ASPARAGINE
• ChEMBL: CHEMBL1232369
• DrugBank: DB03943
• ZINC: ZINC000001529313
• PDB chain: 7cbr Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7cbr Structures of l-asparaginase from Bacillus licheniformis Reveal an Essential Residue for its Substrate Stereoselectivity.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): T13 P55 S56 G88 T89 D90
• Binding residue (residue number reindexed from 1): T12 P54 S55 G87 T88 D89
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): T13 L24 E36 T89 D90 N156 K162 T274 A279 G280 S282
• Catalytic site (residue number reindexed from 1): T12 L23 E35 T88 D89 N155 K161 T273 A278 G279 S281

Gene Ontology

Molecular Function

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

Biological Process

• GO:0006520 amino acid metabolic process
• GO:0006528 asparagine metabolic process

External links

• PDB: RCSB:7cbr, PDBe:7cbr, PDBj:7cbr
• PDBsum: 7cbr
• PubMed: 33371681
• UniProt: A0A6I7U6Y2