Structure of PDB 7jxz Chain C Binding Site BS04

Receptor Information
>7jxz 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 IDVOJ
InChIInChI=1S/C20H19FN6O/c1-12-17(11-24-26-12)14-8-19(20(22)23-10-14)28-13(2)16-9-15(21)4-5-18(16)27-7-3-6-25-27/h3-11,13H,1-2H3,(H2,22,23)(H,24,26)/t13-/m0/s1
InChIKeyNLKNKFKEIUZQIO-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](Oc1cc(cnc1N)c2c[nH]nc2C)c3cc(F)ccc3n4cccn4
ACDLabs 12.01n3c(c(OC(c2cc(ccc2n1cccn1)F)C)cc(c3)c4cnnc4C)N
OpenEye OEToolkits 2.0.7Cc1c(c[nH]n1)c2cc(c(nc2)N)OC(C)c3cc(ccc3n4cccn4)F
OpenEye OEToolkits 2.0.7Cc1c(c[nH]n1)c2cc(c(nc2)N)O[C@@H](C)c3cc(ccc3n4cccn4)F
CACTVS 3.385C[C@H](Oc1cc(cnc1N)c2c[nH]nc2C)c3cc(F)ccc3n4cccn4
FormulaC20 H19 F N6 O
Name3-{(1S)-1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethoxy}-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine
ChEMBLCHEMBL4787096
DrugBank
ZINC
PDB chain7jxz 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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PDB7jxz PF-07059013: A Noncovalent Modulator of Hemoglobin for Treatment of Sickle Cell Disease.
Resolution2.23 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
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7jxz, PDBe:7jxz, PDBj:7jxz
PDBsum7jxz
PubMed33356244
UniProtP69905|HBA_HUMAN Hemoglobin subunit alpha (Gene Name=HBA1)

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