Structure of PDB 6bwu Chain B Binding Site BS02

Receptor Information
>6bwu Chain B (length=143) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLST
PDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDP
ENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAH
Ligand information
Ligand IDEBJ
InChIInChI=1S/C2H3N3S/c6-2-1-3-5-4-2/h1H,(H2,3,4,5,6)
InChIKeyLLCOQBODWBFTDD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Sc1nnnc1
CACTVS 3.385Sc1[nH]nnc1
OpenEye OEToolkits 2.0.6c1c([nH]nn1)S
FormulaC2 H3 N3 S
Name1H-1,2,3-triazole-5-thiol
ChEMBL
DrugBank
ZINCZINC000012405203
PDB chain6bwu Chain B Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6bwu A Triazole Disulfide Compound Increases the Affinity of Hemoglobin for Oxygen and Reduces the Sickling of Human Sickle Cells.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		C93 P100 F103
Binding residue
(residue number reindexed from 1)		C93 P100 F103
Annotation score1
Enzymatic activity
Enzyme Commision number ?
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:0030492 hemoglobin binding
GO:0031720 haptoglobin binding
GO:0031721 hemoglobin alpha binding
GO:0043177 organic acid binding
GO:0046872 metal ion binding
Biological Process
GO:0008217 regulation of blood pressure
GO:0015670 carbon dioxide transport
GO:0015671 oxygen transport
GO:0030185 nitric oxide transport
GO:0042542 response to hydrogen peroxide
GO:0042744 hydrogen peroxide catabolic process
GO:0045429 positive regulation of nitric oxide biosynthetic process
GO:0070293 renal absorption
GO:0070527 platelet aggregation
GO:0097746 blood vessel diameter maintenance
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005829 cytosol
GO:0005833 hemoglobin complex
GO:0031838 haptoglobin-hemoglobin complex
GO:0070062 extracellular exosome
GO:0071682 endocytic vesicle lumen
GO:0072562 blood microparticle
GO:1904724 tertiary granule lumen
GO:1904813 ficolin-1-rich granule lumen

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6bwu, PDBe:6bwu, PDBj:6bwu
PDBsum6bwu
PubMed29634905
UniProtP68871|HBB_HUMAN Hemoglobin subunit beta (Gene Name=HBB)

[Back to BioLiP]