Structure of PDB 7jy0 Chain A Binding Site BS05

Receptor Information
>7jy0 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 IDVOM
InChIInChI=1S/C21H18FN5O2/c1-12(16-11-15(22)4-6-18(16)27-8-2-7-25-27)29-19-10-14-9-13(21(24)28)3-5-17(14)26-20(19)23/h2-12H,1H3,(H2,23,26)(H2,24,28)/t12-/m0/s1
InChIKeyNWHCWMITPAFCOH-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](Oc1cc2cc(ccc2nc1N)C(N)=O)c3cc(F)ccc3n4cccn4
ACDLabs 12.01c1c(c(ccc1F)n2nccc2)C(Oc4c(nc3c(cc(cc3)C(N)=O)c4)N)C
OpenEye OEToolkits 2.0.7C[C@@H](c1cc(ccc1n2cccn2)F)Oc3cc4cc(ccc4nc3N)C(=O)N
CACTVS 3.385C[C@H](Oc1cc2cc(ccc2nc1N)C(N)=O)c3cc(F)ccc3n4cccn4
OpenEye OEToolkits 2.0.7CC(c1cc(ccc1n2cccn2)F)Oc3cc4cc(ccc4nc3N)C(=O)N
FormulaC21 H18 F N5 O2
Name2-amino-3-{(1S)-1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethoxy}quinoline-6-carboxamide
ChEMBLCHEMBL4783261
DrugBank
ZINC
PDB chain7jy0 Chain C Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7jy0 PF-07059013: A Noncovalent Modulator of Hemoglobin for Treatment of Sickle Cell Disease.
Resolution1.63 Å
Binding residue
(original residue number in PDB)		P77 T134
Binding residue
(residue number reindexed from 1)		P77 T134
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7jy0, PDBe:7jy0, PDBj:7jy0
PDBsum7jy0
PubMed33356244
UniProtP69905|HBA_HUMAN Hemoglobin subunit alpha (Gene Name=HBA1)

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