Structure of PDB 3ic0 Chain C Binding Site BS02
Receptor Information
>3ic0 Chain C (length=141) Species:
9606
(Homo sapiens) [
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VLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLSH
GSAQVKGHGKKVADALTNAVAHVDDMPNALSALSDLHAHKLRVDPVNFKL
LSHCLLVTLAAHLPAEFTPAVHASLDKFLASVSTVLTSKYR
Ligand information
Ligand ID
B77
InChI
InChI=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
InChIKey
AVXQTLSOXWQOHO-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.352
COc1ccc(C)cc1OCc2ccccn2
OpenEye OEToolkits 1.7.0
Cc1ccc(c(c1)OCc2ccccn2)OC
ACDLabs 11.02
O(c1cc(ccc1OC)C)Cc2ncccc2
Formula
C14 H15 N O2
Name
2-[(2-methoxy-5-methylphenoxy)methyl]pyridine
ChEMBL
DrugBank
DB07427
ZINC
ZINC000053683040
PDB chain
3ic0 Chain C Residue 144 [
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Receptor-Ligand Complex Structure
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PDB
3ic0
Structural and in Vitro Chracterization of Pridyl Derivatives of Benzaldehydes: Highly Potent Antisickling Agents
Resolution
1.8 Å
Binding residue
(original residue number in PDB)
V1 L2 D126 K127 A130 S131
Binding residue
(residue number reindexed from 1)
V1 L2 D126 K127 A130 S131
Annotation score
1
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:3ic0
,
PDBe:3ic0
,
PDBj:3ic0
PDBsum
3ic0
PubMed
UniProt
P69905
|HBA_HUMAN Hemoglobin subunit alpha (Gene Name=HBA1)
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