Structure of PDB 6xdt Chain A Binding Site BS03

Receptor Information
>6xdt 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 IDV1M
InChIInChI=1S/C16H17NO4/c1-11-8-13(19-2)5-7-15(11)21-10-12-4-6-14(17-9-12)16(18)20-3/h4-9H,10H2,1-3H3
InChIKeyUCQHQVIAEYFBHN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cc1cc(OC)ccc1OCc2ccc(nc2)C(=O)OC
CACTVS 3.385COC(=O)c1ccc(COc2ccc(OC)cc2C)cn1
OpenEye OEToolkits 2.0.7Cc1cc(ccc1OCc2ccc(nc2)C(=O)OC)OC
FormulaC16 H17 N O4
Namemethyl 5-[(4-methoxy-2-methylphenoxy)methyl]pyridine-2-carboxylate
ChEMBL
DrugBank
ZINC
PDB chain6xdt 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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PDB6xdt Exploration of Structure-Activity Relationship of Aromatic Aldehydes Bearing Pyridinylmethoxy-Methyl Esters as Novel Antisickling Agents.
Resolution1.9 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:6xdt, PDBe:6xdt, PDBj:6xdt
PDBsum6xdt
PubMed33205981
UniProtP69905|HBA_HUMAN Hemoglobin subunit alpha (Gene Name=HBA1)

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