Structure of PDB 5e83 Chain C Binding Site BS01

Receptor Information
>5e83 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 ID5L7
InChIInChI=1S/C19H21N3O2/c1-13(2)22-16(9-11-21-22)19-15(6-5-10-20-19)12-24-18-8-4-7-17(23)14(18)3/h4-11,13,23H,12H2,1-3H3
InChIKeyPHGVAPZBZABAJF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(cccc1OCc2cccnc2c3ccnn3C(C)C)O
CACTVS 3.385CC(C)n1nccc1c2ncccc2COc3cccc(O)c3C
ACDLabs 12.01c1(cccc(c1C)O)OCc2cccnc2c3n(ncc3)C(C)C
FormulaC19 H21 N3 O2
Name2-methyl-3-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)phenol
ChEMBL
DrugBank
ZINCZINC000584904843
PDB chain5e83 Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5e83 GBT440 increases haemoglobin oxygen affinity, reduces sickling and prolongs RBC half-life in a murine model of sickle cell disease.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V1 S131 T134
Binding residue
(residue number reindexed from 1)		V1 S131 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5e83, PDBe:5e83, PDBj:5e83
PDBsum5e83
PubMed27378309
UniProtP69905|HBA_HUMAN Hemoglobin subunit alpha (Gene Name=HBA1)

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