Structure of PDB 1shr Chain B Binding Site BS01

Receptor Information

>1shr Chain B (length=146) Species: 9606 (Homo sapiens)

VHLTPEEKTAVNALWGKVNVDAVGGEALGRLLVVYPWTQRFFESFGDLSS
PDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFSQLSELHCDKLHVDP
ENFRLLGNVLVCVLARNFGKEFTPQMQAAYQKVVAGVANALAHKYH

Ligand information

• Ligand ID: CYN
• InChI: InChI=1S/CN/c1-2/q-1
• InChIKey: XFXPMWWXUTWYJX-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: [C-]#N
• Formula: C N
• Name: CYANIDE ION
• PDB chain: 1shr Chain B Residue 348

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1shr Crystal structures of HbA2 and HbE and modeling of hemoglobin delta4: interpretation of the thermal stability and the antisickling effect of HbA2 and identification of the ferrocyanide binding site in Hb
• Resolution: 1.88 Å
• Binding residue (original residue number in PDB): H63 V67
• Binding residue (residue number reindexed from 1): H63 V67
• Annotation score: 3

Gene Ontology

Molecular Function

• GO:0004601 peroxidase activity
• GO:0005344 oxygen carrier activity
• GO:0005515 protein binding
• GO:0019825 oxygen binding
• GO:0020037 heme binding
• GO:0031720 haptoglobin binding
• GO:0031721 hemoglobin alpha binding
• GO:0043177 organic acid binding
• GO:0046872 metal ion binding

Biological Process

• GO:0015670 carbon dioxide transport
• GO:0015671 oxygen transport
• GO:0042744 hydrogen peroxide catabolic process
• GO:0098869 cellular oxidant detoxification

Cellular Component

• GO:0005829 cytosol
• GO:0005833 hemoglobin complex
• GO:0031838 haptoglobin-hemoglobin complex
• GO:0072562 blood microparticle

External links

• PDB: RCSB:1shr, PDBe:1shr, PDBj:1shr
• PDBsum: 1shr
• PubMed: 15449937
• UniProt: P02042|HBD_HUMAN Hemoglobin subunit delta (Gene Name=HBD)