Structure of PDB 1hg1 Chain A Binding Site BS01

Receptor Information

>1hg1 Chain A (length=306) Species: 556 (Dickeya chrysanthemi)

LPNIVILATGGTIGVDTLINAVPEVKKLANVKGEQFSNMASENMTGDVVL
KLSQRVNELLARDDVDGVVITHGTDTVEESAYFLHLTVKSDKPVVFVAAM
RPATAISADGPMNLLEAVRVAGDKQSRGRGVMVVINDRIGSARYITKTNA
STLDTFRANEEGYLGVIIGNRIYYQNRIDKLHTTRSVFDVRGLTSLPKVD
ILYGYQDDPEYLYDAAIQHGVKGIVYAGMGAGSVSVRGIAGMRKALEKGV
VVMRSTRTGNGIVPPDEELPGLVSDSLNPAHARILLMLALTRTSDPKVIQ
EYFHTY

Ligand information

• Ligand ID: DAS
• InChI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1
• InChIKey: CKLJMWTZIZZHCS-UWTATZPHSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(C(C(=O)O)N)C(=O)O
  CACTVS 3.341: N[CH](CC(O)=O)C(O)=O
  CACTVS 3.341: N[C@H](CC(O)=O)C(O)=O
  OpenEye OEToolkits 1.5.0: C([C@H](C(=O)O)N)C(=O)O
  ACDLabs 10.04: O=C(O)CC(N)C(=O)O
• Formula: C4 H7 N O4
• Name: D-ASPARTIC ACID
• ChEMBL: CHEMBL29757
• DrugBank: DB02655
• ZINC: ZINC000000895218
• PDB chain: 1hg1 Chain A Residue 350

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1hg1 Stuctural Basis for the Activity and Substrate Specificity of Erwinia Chrysanthemi L-Asparaginase
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): G14 T15 A61 S62 E63 G94 T95 D96
• Binding residue (residue number reindexed from 1): G11 T12 A40 S41 E42 G73 T74 D75
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): T15 T95 D96 K168
• Catalytic site (residue number reindexed from 1): T12 T74 D75 K147
• Enzyme Commision number: 3.5.1.1: asparaginase.

Gene Ontology

Molecular Function

• GO:0004067 asparaginase activity
• GO:0016787 hydrolase activity

Biological Process

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

External links

• PDB: RCSB:1hg1, PDBe:1hg1, PDBj:1hg1
• PDBsum: 1hg1
• PubMed: 11341830
• UniProt: P06608|ASPG_DICCH L-asparaginase (Gene Name=ansB)