Structure of PDB 3r5i Chain C Binding Site BS01

Receptor Information
>3r5i 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 ID3R5
InChIInChI=1S/C14H13NO3/c1-17-13-4-5-14(12(7-13)9-16)18-10-11-3-2-6-15-8-11/h2-9H,10H2,1H3
InChIKeyGXQNKVDAAINMNE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=Cc2c(OCc1cccnc1)ccc(OC)c2
OpenEye OEToolkits 1.7.0COc1ccc(c(c1)C=O)OCc2cccnc2
CACTVS 3.370COc1ccc(OCc2cccnc2)c(C=O)c1
FormulaC14 H13 N O3
Name5-methoxy-2-(pyridin-3-ylmethoxy)benzaldehyde
ChEMBLCHEMBL1738732
DrugBank
ZINCZINC000020284367
PDB chain3r5i Chain A Residue 144 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3r5i Structural and in Vitro Chracterization of Pyridyl Derivatives of Benzaldehydes : Highly Potent Antisickling Agents
Resolution2.2 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
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Cellular Component
External links
PDB RCSB:3r5i, PDBe:3r5i, PDBj:3r5i
PDBsum3r5i
PubMed
UniProtP69905|HBA_HUMAN Hemoglobin subunit alpha (Gene Name=HBA1)

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