Structure of PDB 1cls Chain D Binding Site BS02

Receptor Information
>1cls Chain D (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 IDDEC
InChIInChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
InChIKeyCXMXRPHRNRROMY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCCCCCCCC(=O)O
OpenEye OEToolkits 1.5.0C(CCCCC(=O)O)CCCC(=O)O
CACTVS 3.341OC(=O)CCCCCCCCC(O)=O
FormulaC10 H18 O4
NameSEBACIC ACID
ChEMBLCHEMBL1232164
DrugBankDB07645
ZINCZINC000001531045
PDB chain1cls Chain D Residue 149 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1cls Positive and negative cooperativities at subsequent steps of oxygenation regulate the allosteric behavior of multistate sebacylhemoglobin.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		K82 N139
Binding residue
(residue number reindexed from 1)		K82 N139
Annotation score4
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:1cls, PDBe:1cls, PDBj:1cls
PDBsum1cls
PubMed8639491
UniProtP68871|HBB_HUMAN Hemoglobin subunit beta (Gene Name=HBB)

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