Structure of PDB 2jk0 Chain E Binding Site BS01

Receptor Information

>2jk0 Chain E (length=312) Species: 554 (Pectobacterium carotovorum)

NLPNIVILATGGTIAGSAAGVETLIQAVPELKTLANIKGEQVASIGSENM
TSDVLLTLSKRVNELLARSDVDGVVITHGTDTLDESPYFLNLTVKSDKPV
VFVAAMRPATAISADGPMNLYGAVKVAADKNSRGRGVLVVLNDRIGSARF
ISKTNASTLDTFKAPEEGYLGVIIGDKIYYQTRLDKVHTTRSVFDVTNVD
KLPAVDIIYGYQDDPEYMYDASIKHGVKGIVYAGMGAGSVSKRGDAGIRK
AESKGIVVVRSSRTGSGIVPPDAGQPGLVADSLSPAKSRILLMLALTKTT
NPAVIQDYFHAY

Ligand information

• Ligand ID: ASP
• InChI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
• InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: C(C(C(=O)O)N)C(=O)O
  OpenEye OEToolkits 1.7.0: C([C@@H](C(=O)O)N)C(=O)O
  CACTVS 3.370: N[CH](CC(O)=O)C(O)=O
  CACTVS 3.370: N[C@@H](CC(O)=O)C(O)=O
  ACDLabs 12.01: O=C(O)CC(N)C(=O)O
• Formula: C4 H7 N O4
• Name: ASPARTIC ACID
• ChEMBL: CHEMBL274323
• DrugBank: DB00128
• ZINC: ZINC000000895032
• PDB chain: 2jk0 Chain E Residue 1328

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2jk0 Structural and Functional Insights Into Erwinia Carotovora L-Asparaginase.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): G14 T15 G61 S62 E63 G94 T95 D96
• Binding residue (residue number reindexed from 1): G12 T13 G46 S47 E48 G79 T80 D81
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): T15 T95 D96 K168
• Catalytic site (residue number reindexed from 1): T13 T80 D81 K153
• 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:2jk0, PDBe:2jk0, PDBj:2jk0
• PDBsum: 2jk0
• PubMed: 18647344
• UniProt: Q6Q4F4