Structure of PDB 6xe7 Chain C Binding Site BS02

Receptor Information
>6xe7 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 IDV2D
InChIInChI=1S/C15H15NO4/c1-10-13(17)6-3-7-14(10)20-9-12-11(15(18)19-2)5-4-8-16-12/h3-8,17H,9H2,1-2H3
InChIKeyKGBJIZYSRFDDKC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cc1c(cccc1OCc2ncccc2C(OC)=O)O
CACTVS 3.385COC(=O)c1cccnc1COc2cccc(O)c2C
OpenEye OEToolkits 2.0.7Cc1c(cccc1OCc2c(cccn2)C(=O)OC)O
FormulaC15 H15 N O4
Namemethyl 2-[(3-hydroxy-2-methylphenoxy)methyl]pyridine-3-carboxylate
ChEMBL
DrugBank
ZINC
PDB chain6xe7 Chain C Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6xe7 Exploration of Structure-Activity Relationship of Aromatic Aldehydes Bearing Pyridinylmethoxy-Methyl Esters as Novel Antisickling Agents.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V1 V73 M76 P77 S131 T134
Binding residue
(residue number reindexed from 1)		V1 V73 M76 P77 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6xe7, PDBe:6xe7, PDBj:6xe7
PDBsum6xe7
PubMed33205981
UniProtP69905|HBA_HUMAN Hemoglobin subunit alpha (Gene Name=HBA1)

[Back to BioLiP]