Structure of PDB 6xd9 Chain A Binding Site BS03

Receptor Information
>6xd9 Chain A (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 IDV39
InChIInChI=1S/C14H15NO3/c1-10-13(17)6-3-7-14(10)18-9-12-5-2-4-11(8-16)15-12/h2-7,16-17H,8-9H2,1H3
InChIKeyABSPMLLMAMTEDZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1c(O)cccc1OCc2cccc(CO)n2
ACDLabs 12.01Cc1c(cccc1O)OCc2cccc(n2)CO
OpenEye OEToolkits 2.0.7Cc1c(cccc1OCc2cccc(n2)CO)O
FormulaC14 H15 N O3
Name3-{[6-(hydroxymethyl)pyridin-2-yl]methoxy}-2-methylphenol
ChEMBL
DrugBank
ZINC
PDB chain6xd9 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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PDB6xd9 VZHE-039, a novel antisickling agent that prevents erythrocyte sickling under both hypoxic and anoxic conditions.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		V1 T134
Binding residue
(residue number reindexed from 1)		V1 T134
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:6xd9, PDBe:6xd9, PDBj:6xd9
PDBsum6xd9
PubMed33219275
UniProtP69905|HBA_HUMAN Hemoglobin subunit alpha (Gene Name=HBA1)

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