Structure of PDB 4ni1 Chain A Binding Site BS03

Receptor Information
>4ni1 Chain A (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 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 A Residue 204 [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)		P95 K99 A130 S133 T137 R141
Binding residue
(residue number reindexed from 1)		P95 K99 A130 S133 T137 R141
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ni1, PDBe:4ni1, PDBj:4ni1
PDBsum4ni1
PubMed25061917
UniProtP69905|HBA_HUMAN Hemoglobin subunit alpha (Gene Name=HBA1)

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