Structure of PDB 7jjq Chain D Binding Site BS02

Receptor Information
>7jjq Chain D (length=144) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPD
AVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPEN
FRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
Ligand information
Ligand IDK7M
InChIInChI=1S/C9H13NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3/t8-/m1/s1
InChIKeyLPZRPPBVFGJUOJ-MRVPVSSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(Cc1ccccc1)NO
CACTVS 3.385C[CH](Cc1ccccc1)NO
CACTVS 3.385
OpenEye OEToolkits 2.0.6		C[C@H](Cc1ccccc1)NO
ACDLabs 12.01c1ccccc1CC(C)NO
FormulaC9 H13 N O
Name(2R)-N-hydroxy-1-phenylpropan-2-amine;
N-(1-phenylpropan-2-yl)hydroxylamine
ChEMBL
DrugBank
ZINCZINC000002020043
PDB chain7jjq Chain D Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7jjq The nitrosoamphetamine metabolite is accommodated in the active site of human hemoglobin: Spectroscopy and crystal structure.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		A27 H63 V67 L106
Binding residue
(residue number reindexed from 1)		A25 H61 V65 L104
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:7jjq, PDBe:7jjq, PDBj:7jjq
PDBsum7jjq
PubMed33049600
UniProtP68871|HBB_HUMAN Hemoglobin subunit beta (Gene Name=HBB)

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