Structure of PDB 6bnr Chain A Binding Site BS02

Receptor Information
>6bnr 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 IDE0J
InChIInChI=1S/C14H15NO2/c1-11-9-13(16-2)6-7-14(11)17-10-12-5-3-4-8-15-12/h3-9H,10H2,1-2H3
InChIKeyIJQMLIQZWDSRCW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(ccc(c(C)c1)OCc2ccccn2)OC
CACTVS 3.385COc1ccc(OCc2ccccn2)c(C)c1
OpenEye OEToolkits 2.0.6Cc1cc(ccc1OCc2ccccn2)OC
FormulaC14 H15 N O2
Name2-[(4-methoxy-2-methylphenoxy)methyl]pyridine
ChEMBL
DrugBank
ZINC
PDB chain6bnr Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6bnr Rational design of pyridyl derivatives of vanillin for the treatment of sickle cell disease.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		V1 A130 S131 T134
Binding residue
(residue number reindexed from 1)		V1 A130 S131 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
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Cellular Component
External links
PDB RCSB:6bnr, PDBe:6bnr, PDBj:6bnr
PDBsum6bnr
PubMed29655608
UniProtP69905|HBA_HUMAN Hemoglobin subunit alpha (Gene Name=HBA1)

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