Structure of PDB 7uvb Chain C Binding Site BS01

Receptor Information
>7uvb 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 IDOHF
InChIInChI=1S/C20H22N2O6/c23-9-6-17-15(3-2-7-21-17)20(26)22-8-10-27-12-14(22)13-28-19-5-1-4-18(25)16(19)11-24/h1-5,7,11,14,23,25H,6,8-10,12-13H2/t14-/m0/s1
InChIKeyNIWBSQAKKNNWBT-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)OCC2COCCN2C(=O)c3cccnc3CCO)C=O)O
ACDLabs 12.01O=C(N1CCOCC1COc1cccc(O)c1C=O)c1cccnc1CCO
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)OC[C@@H]2COCCN2C(=O)c3cccnc3CCO)C=O)O
CACTVS 3.385OCCc1ncccc1C(=O)N2CCOC[CH]2COc3cccc(O)c3C=O
CACTVS 3.385OCCc1ncccc1C(=O)N2CCOC[C@H]2COc3cccc(O)c3C=O
FormulaC20 H22 N2 O6
Name2-hydroxy-6-({(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl}methoxy)benzaldehyde
ChEMBLCHEMBL5314424
DrugBankDB18071
ZINC
PDB chain7uvb 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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PDB7uvb GBT021601 improves red blood cell health and the pathophysiology of sickle cell disease in a murine model.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		T134 T137 S138
Binding residue
(residue number reindexed from 1)		T134 T137 S138
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:7uvb, PDBe:7uvb, PDBj:7uvb
PDBsum7uvb
PubMed36960712
UniProtP69905|HBA_HUMAN Hemoglobin subunit alpha (Gene Name=HBA1)

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