Structure of PDB 7jy3 Chain A Binding Site BS04

Receptor Information
>7jy3 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 IDVUD
InChIInChI=1S/C19H16FN5O2/c1-11(18-15(5-6-17(26)24-18)25-8-2-7-22-25)27-16-10-12-9-13(20)3-4-14(12)23-19(16)21/h2-11H,1H3,(H2,21,23)(H,24,26)/t11-/m0/s1
InChIKeyCLEFVPILGAPOTG-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C1=C(C=CC(=O)N1)n2cccn2)Oc3cc4cc(ccc4nc3N)F
OpenEye OEToolkits 2.0.7C[C@@H](C1=C(C=CC(=O)N1)n2cccn2)Oc3cc4cc(ccc4nc3N)F
ACDLabs 12.01C3(=C(C(Oc2c(nc1c(cc(cc1)F)c2)N)C)NC(=O)C=C3)n4nccc4
CACTVS 3.385C[CH](Oc1cc2cc(F)ccc2nc1N)C3=C(C=CC(=O)N3)n4cccn4
CACTVS 3.385C[C@H](Oc1cc2cc(F)ccc2nc1N)C3=C(C=CC(=O)N3)n4cccn4
FormulaC19 H16 F N5 O2
Name6-{(1S)-1-[(2-amino-6-fluoroquinolin-3-yl)oxy]ethyl}-5-(1H-pyrazol-1-yl)pyridin-2(1H)-one
ChEMBLCHEMBL4650304
DrugBankDB18122
ZINC
PDB chain7jy3 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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PDB7jy3 PF-07059013: A Noncovalent Modulator of Hemoglobin for Treatment of Sickle Cell Disease.
Resolution1.48 Å
Binding residue
(original residue number in PDB)		V1 L2 V73 D74
Binding residue
(residue number reindexed from 1)		V1 L2 V73 D74
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7jy3, PDBe:7jy3, PDBj:7jy3
PDBsum7jy3
PubMed33356244
UniProtP69905|HBA_HUMAN Hemoglobin subunit alpha (Gene Name=HBA1)

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