Structure of PDB 6ka9 Chain F Binding Site BS02

Receptor Information
>6ka9 Chain F (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 ID2FU
InChIInChI=1S/C4H4O2/c5-3-1-2-4-6/h1-4H/b2-1+
InChIKeyJGEMYUOFGVHXKV-OWOJBTEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=CC=CC=O
OpenEye OEToolkits 1.5.0C(=CC=O)C=O
ACDLabs 10.04
CACTVS 3.341		O=C\C=C\C=O
FormulaC4 H4 O2
NameBUT-2-ENEDIAL
ChEMBL
DrugBank
ZINC
PDB chain6ka9 Chain F Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ka9 Direct observation of ligand migration within human hemoglobin at work.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		V1 K82
Binding residue
(residue number reindexed from 1)		V1 K82
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:6ka9, PDBe:6ka9, PDBj:6ka9
PDBsum6ka9
PubMed32071219
UniProtP68871|HBB_HUMAN Hemoglobin subunit beta (Gene Name=HBB)

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