Structure of PDB 5e29 Chain B Binding Site BS01

Receptor Information
>5e29 Chain B (length=145) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTP
DAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPE
NFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
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)		Y35 W37 N108
Binding residue
(residue number reindexed from 1)		Y34 W36 N107
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0005344 oxygen carrier activity
GO:0005515 protein binding
GO:0019825 oxygen binding
GO:0020037 heme binding
GO:0030492 hemoglobin binding
GO:0031720 haptoglobin binding
GO:0031721 hemoglobin alpha binding
GO:0043177 organic acid binding
GO:0046872 metal ion binding
Biological Process
GO:0008217 regulation of blood pressure
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:0045429 positive regulation of nitric oxide biosynthetic process
GO:0070293 renal absorption
GO:0070527 platelet aggregation
GO:0097746 blood vessel diameter maintenance
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005829 cytosol
GO:0005833 hemoglobin complex
GO:0031838 haptoglobin-hemoglobin complex
GO:0070062 extracellular exosome
GO:0071682 endocytic vesicle lumen
GO:0072562 blood microparticle
GO:1904724 tertiary granule lumen
GO:1904813 ficolin-1-rich granule lumen

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5e29, PDBe:5e29, PDBj:5e29
PDBsum5e29
PubMed26582149
UniProtP68871|HBB_HUMAN Hemoglobin subunit beta (Gene Name=HBB)

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