Structure of PDB 4ni1 Chain B Binding Site BS03

Receptor Information
>4ni1 Chain B (length=144) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLST
PDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDP
ENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHK
Ligand information
Ligand ID2JX
InChIInChI=1S/C10H9N3O2S/c16-10-11-9(12-13-10)8-5-14-6-3-1-2-4-7(6)15-8/h1-4,8H,5H2,(H2,11,12,13,16)/t8-/m0/s1
InChIKeyWDUGNJIRKJHDNF-QMMMGPOBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385S=C1NN=C(N1)[C@@H]2COc3ccccc3O2
CACTVS 3.385S=C1NN=C(N1)[CH]2COc3ccccc3O2
OpenEye OEToolkits 1.7.6c1ccc2c(c1)OC[C@H](O2)C3=NNC(=S)N3
ACDLabs 12.01S=C1NN=C(N1)C2Oc3ccccc3OC2
OpenEye OEToolkits 1.7.6c1ccc2c(c1)OCC(O2)C3=NNC(=S)N3
FormulaC10 H9 N3 O2 S
Name5-[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
ChEMBL
DrugBank
ZINCZINC000013556312
PDB chain4ni1 Chain B Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ni1 Identification of a Small Molecule that Increases Hemoglobin Oxygen Affinity and Reduces SS Erythrocyte Sickling.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		C93 P100 F103 A142
Binding residue
(residue number reindexed from 1)		C93 P100 F103 A142
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
View graph for
Cellular Component
External links
PDB RCSB:4ni1, PDBe:4ni1, PDBj:4ni1
PDBsum4ni1
PubMed25061917
UniProtP68871|HBB_HUMAN Hemoglobin subunit beta (Gene Name=HBB)

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