Structure of PDB 1oaf Chain A Binding Site BS02

Receptor Information

>1oaf Chain A (length=250) Species: 3847 (Glycine max)

SGKSYPTVSADYQKAVEKAKKKLRGFIAEKRCAPLMLRLAWHSAGTFDKG
TKTGGPFGTIKHPAELAHSANNGLDIAVRLLEPLKAEFPILSYADFYQLA
GVVAVEVTGGPEVPFHPGREDKPEPPPEGRLPDATKGSDHLRDVFGKAMG
LTDQDIVALSGGHTIGAAHKERSGFEGPWTSNPLIFDNSYFTELLSGEKE
GLLQLPSDKALLSDPVFRPLVDKYAADEDAFFADYAEAHQKLSELGFADA

Ligand information

• Ligand ID: ASC
• InChI: InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
• InChIKey: CIWBSHSKHKDKBQ-JLAZNSOCSA-N
• SMILES:
  CACTVS 3.341: OC[CH](O)[CH]1OC(=O)C(=C1O)O
  OpenEye OEToolkits 1.5.0: C(C(C1C(=C(C(=O)O1)O)O)O)O
  OpenEye OEToolkits 1.5.0: C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O
  CACTVS 3.341: OC[C@H](O)[C@H]1OC(=O)C(=C1O)O
  ACDLabs 10.04: O=C1OC(C(O)=C1O)C(O)CO
• Formula: C6 H8 O6
• Name: ASCORBIC ACID;
  Vitamin C
• ChEMBL: CHEMBL196
• DrugBank: DB00126
• ZINC: ZINC000100006770
• PDB chain: 1oaf Chain A Residue 1253

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1oaf Crystal Structure of the Ascorbate Peroxidase-Ascorbate Complex
• Resolution: 1.4 Å
• Binding residue (original residue number in PDB): K30 C32 P34 L35 H169 R172
• Binding residue (residue number reindexed from 1): K30 C32 P34 L35 H169 R172
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): R38 H42 L66 H163 W179 D208
• Catalytic site (residue number reindexed from 1): R38 H42 L66 H163 W179 D208
• Enzyme Commision number: 1.11.1.11: L-ascorbate peroxidase.

Gene Ontology

Molecular Function

• GO:0004601 peroxidase activity
• GO:0016688 L-ascorbate peroxidase activity
• GO:0020037 heme binding
• GO:0046872 metal ion binding

Biological Process

• GO:0006979 response to oxidative stress
• GO:0034599 cellular response to oxidative stress
• GO:0098869 cellular oxidant detoxification

External links

• PDB: RCSB:1oaf, PDBe:1oaf, PDBj:1oaf
• PDBsum: 1oaf
• PubMed: 12640445
• UniProt: Q43758