Structure of PDB 1b86 Chain B Binding Site BS02

Receptor Information
>1b86 Chain B (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 IDDG2
InChIInChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1
InChIKeyXOHUEYCVLUUEJJ-UWTATZPHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)[C@@H](CO[P](O)(O)=O)O[P](O)(O)=O
OpenEye OEToolkits 2.0.5C(C(C(=O)O)OP(=O)(O)O)OP(=O)(O)O
CACTVS 3.385OC(=O)[CH](CO[P](O)(O)=O)O[P](O)(O)=O
OpenEye OEToolkits 2.0.5C([C@H](C(=O)O)OP(=O)(O)O)OP(=O)(O)O
FormulaC3 H8 O10 P2
Name(2R)-2,3-diphosphoglyceric acid;
2,3-Bisphosphoglyceric acid;
2,3-bisphosphoglycerate;
2,3-BPG;
2,3-diphosphoglyceric acid;
2,3-diphosphoglycerate;
2,3-DPG;
(2~{R})-2,3-diphosphonooxypropanoic acid
ChEMBL
DrugBank
ZINCZINC000003869234
PDB chain1b86 Chain D Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1b86 Human deoxyhaemoglobin-2,3-diphosphoglycerate complex low-salt structure at 2.5 A resolution.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H145 K225
Binding residue
(residue number reindexed from 1)		H2 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:1b86, PDBe:1b86, PDBj:1b86
PDBsum1b86
PubMed8377203
UniProtP68871|HBB_HUMAN Hemoglobin subunit beta (Gene Name=HBB)

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