Structure of PDB 7jy1 Chain C Binding Site BS04

Receptor Information
>7jy1 Chain C (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 IDVOP
InChIInChI=1S/C23H19FN6O3/c1-13(33-21-9-14-7-16(24)3-4-18(14)28-23(21)25)17-10-19-15(11-27-30(19)12-22(31)32)8-20(17)29-6-2-5-26-29/h2-11,13H,12H2,1H3,(H2,25,28)(H,31,32)/t13-/m0/s1
InChIKeyWCNGWEDHZJYDQQ-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H](Oc1cc2cc(F)ccc2nc1N)c3cc4n(CC(O)=O)ncc4cc3n5cccn5
ACDLabs 12.01c1c(c(cc2cnn(c12)CC(O)=O)n3nccc3)C(C)Oc4c(nc5c(c4)cc(cc5)F)N
CACTVS 3.385C[CH](Oc1cc2cc(F)ccc2nc1N)c3cc4n(CC(O)=O)ncc4cc3n5cccn5
OpenEye OEToolkits 2.0.7CC(c1cc2c(cc1n3cccn3)cnn2CC(=O)O)Oc4cc5cc(ccc5nc4N)F
OpenEye OEToolkits 2.0.7C[C@@H](c1cc2c(cc1n3cccn3)cnn2CC(=O)O)Oc4cc5cc(ccc5nc4N)F
FormulaC23 H19 F N6 O3
Name[6-{(1S)-1-[(2-amino-6-fluoroquinolin-3-yl)oxy]ethyl}-5-(1H-pyrazol-1-yl)-1H-indazol-1-yl]acetic acid
ChEMBLCHEMBL4778770
DrugBank
ZINC
PDB chain7jy1 Chain C Residue 205 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7jy1 PF-07059013: A Noncovalent Modulator of Hemoglobin for Treatment of Sickle Cell Disease.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		P77 N78
Binding residue
(residue number reindexed from 1)		P77 N78
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
View graph for
Cellular Component
External links
PDB RCSB:7jy1, PDBe:7jy1, PDBj:7jy1
PDBsum7jy1
PubMed33356244
UniProtP69905|HBA_HUMAN Hemoglobin subunit alpha (Gene Name=HBA1)

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