Structure of PDB 3ic0 Chain D Binding Site BS01

Receptor Information
>3ic0 Chain D (length=146) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLST
PDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDP
ENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
Ligand information
Ligand IDB77
InChIInChI=1S/C14H15NO2/c1-11-6-7-13(16-2)14(9-11)17-10-12-5-3-4-8-15-12/h3-9H,10H2,1-2H3
InChIKeyAVXQTLSOXWQOHO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352COc1ccc(C)cc1OCc2ccccn2
OpenEye OEToolkits 1.7.0Cc1ccc(c(c1)OCc2ccccn2)OC
ACDLabs 11.02O(c1cc(ccc1OC)C)Cc2ncccc2
FormulaC14 H15 N O2
Name2-[(2-methoxy-5-methylphenoxy)methyl]pyridine
ChEMBL
DrugBankDB07427
ZINCZINC000053683040
PDB chain3ic0 Chain C Residue 144 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ic0 Structural and in Vitro Chracterization of Pridyl Derivatives of Benzaldehydes: Highly Potent Antisickling Agents
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V34 Y35
Binding residue
(residue number reindexed from 1)		V34 Y35
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ic0, PDBe:3ic0, PDBj:3ic0
PDBsum3ic0
PubMed
UniProtP68871|HBB_HUMAN Hemoglobin subunit beta (Gene Name=HBB)

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