Structure of PDB 5ufj Chain C Binding Site BS02

Receptor Information
>5ufj Chain C (length=141) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSH
GSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKL
LSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
Ligand information
Ligand ID86M
InChIInChI=1S/C15H13N3O3/c1-20-14-7-12(9-19)13(8-17-14)21-10-11-3-2-5-18-6-4-16-15(11)18/h2-9H,10H2,1H3
InChIKeyXSXGYUKSWKGACV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc(c(cn1)OCc2cccn3c2ncc3)C=O
CACTVS 3.385COc1cc(C=O)c(OCc2cccn3ccnc23)cn1
ACDLabs 12.01c2cn3ccnc3c(COc1cnc(OC)cc1C=O)c2
FormulaC15 H13 N3 O3
Name5-[(imidazo[1,2-a]pyridin-8-yl)methoxy]-2-methoxypyridine-4-carbaldehyde
ChEMBLCHEMBL4094068
DrugBank
ZINCZINC000145941643
PDB chain5ufj Chain C Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ufj Discovery of GBT440, an Orally Bioavailable R-State Stabilizer of Sickle Cell Hemoglobin.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		V1 S131 V135
Binding residue
(residue number reindexed from 1)		V1 S131 V135
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0005344 oxygen carrier activity
GO:0005506 iron ion binding
GO:0005515 protein binding
GO:0019825 oxygen binding
GO:0020037 heme binding
GO:0031720 haptoglobin binding
GO:0043177 organic acid binding
GO:0046872 metal ion binding
Biological Process
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:0098869 cellular oxidant detoxification
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005829 cytosol
GO:0005833 hemoglobin complex
GO:0016020 membrane
GO:0031838 haptoglobin-hemoglobin complex
GO:0070062 extracellular exosome
GO:0071682 endocytic vesicle lumen
GO:0072562 blood microparticle

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5ufj, PDBe:5ufj, PDBj:5ufj
PDBsum5ufj
PubMed28337324
UniProtP69905|HBA_HUMAN Hemoglobin subunit alpha (Gene Name=HBA1)

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