Structure of PDB 7u6m Chain D Binding Site BS01

Receptor Information

>7u6m Chain D (length=327) Species: 556 (Dickeya chrysanthemi)

DDKLPNIVILATGGTIAGSAATGTQTTGYKIGALGVDTLINAVPEVKKLA
NVKGEQFSNMASQNMTGDVVLKLSQRVNELLARDDVDGVVITHGTDTVEE
SAYFLHLTVKSDKPVVFVAAMRPATAISADGPMNLLEAVRVAGDKQSRGR
GVMVVLNDRIGSARYITKTNASTLDTFKANEEGYLGVIIGNRIYYQNRID
KLHTTRSVFDVRGLTSLPKVDILYGYQDDPEYLYDAAIQHGVKGIVYAGM
GAGQVSVRGIAGMRKAMEKGVVVIRSTRTGNGIVPPDEELPGLVSDSLNP
AHARILLMLALTRTSDPKVIQEYFHTY

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: 7u6m Chain D Residue 400

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7u6m In vivo stabilization of a less toxic asparaginase variant leads to a durable antitumor response in acute leukemia.
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): T15 A61 S62 Q63 G94 T95 D96
• Binding residue (residue number reindexed from 1): T15 A61 S62 Q63 G94 T95 D96
• Annotation score: 5

Enzymatic activity

• 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:7u6m, PDBe:7u6m, PDBj:7u6m
• PDBsum: 7u6m
• PubMed: 35979719
• UniProt: P06608|ASPG_DICCH L-asparaginase (Gene Name=ansB)