Structure of PDB 5e29 Chain A Binding Site BS03

Receptor Information
>5e29 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 ID5JN
InChIInChI=1S/C22H26N2O7/c1-15-11-16(2)13-18(12-15)23-20(25)14-17-5-7-19(8-6-17)31-22(3,4)21(26)29-9-10-30-24(27)28/h5-8,11-13H,9-10,14H2,1-4H3,(H,23,25)
InChIKeyTVDZEGBJVSYGIU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)OCCO[N+]([O-])=O)cc2)c1
ACDLabs 12.01Cc1cc(C)cc(c1)NC(=O)Cc2ccc(cc2)OC(C)(C(OCCO[N+](=O)[O-])=O)C
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1)NC(=O)Cc2ccc(cc2)OC(C)(C)C(=O)OCCO[N+](=O)[O-])C
FormulaC22 H26 N2 O7
Name2-(nitrooxy)ethyl 2-(4-{2-[(3,5-dimethylphenyl)amino]-2-oxoethyl}phenoxy)-2-methylpropanoate
ChEMBL
DrugBank
ZINCZINC000263621071
PDB chain5e29 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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PDB5e29 Design, Synthesis, and Investigation of Novel Nitric Oxide (NO)-Releasing Prodrugs as Drug Candidates for the Treatment of Ischemic Disorders: Insights into NO-Releasing Prodrug Biotransformation and Hemoglobin-NO Biochemistry.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		K99 L100 H103 A130 S131 T134
Binding residue
(residue number reindexed from 1)		K99 L100 H103 A130 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
View graph for
Cellular Component
External links
PDB RCSB:5e29, PDBe:5e29, PDBj:5e29
PDBsum5e29
PubMed26582149
UniProtP69905|HBA_HUMAN Hemoglobin subunit alpha (Gene Name=HBA1)

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