Structure of PDB 8aav Chain B Binding Site BS02

Receptor Information
>8aav Chain B (length=172) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSQVRQNYHQDSEEAINRQINLELYASYVYLSMSYYFDRDDVALKNFACY
FLHQSHEERCHAEKLMKLQNQRGGRIFLQDIQKPDEDDWESGLNAMEEAL
ELEKNVNQSLLELHKLATDKNDPHLADFIETHYLNEQVCAIKELGDHVTN
LRKMGAPESGLAEYLFDKHTLG
Ligand information
Ligand IDO3K
InChIInChI=1S/C12H24BrNO/c1-2-3-4-5-6-7-8-9-10-14-12(15)11-13/h2-11H2,1H3,(H,14,15)
InChIKeyRZTGBAJAVREPOB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CCCCCCCCCCNC(=O)CBr
FormulaC12 H24 Br N O
Name2-bromanyl-N-decyl-ethanamide;
2-bromo-N-decyl acetamide (C10)
ChEMBL
DrugBank
ZINC
PDB chain8aav Chain B Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8aav Assembly of chemically modified protein nanocages into 3D materials for the adsorption of uremic toxins.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y39 A52 C53 L56
Binding residue
(residue number reindexed from 1)		Y35 A48 C49 L52
Annotation score1
Enzymatic activity
Enzyme Commision number 1.16.3.1: ferroxidase.
Gene Ontology
Molecular Function
GO:0004322 ferroxidase activity
GO:0005506 iron ion binding
GO:0005515 protein binding
GO:0008198 ferrous iron binding
GO:0008199 ferric iron binding
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0140315 iron ion sequestering activity
Biological Process
GO:0006826 iron ion transport
GO:0006879 intracellular iron ion homeostasis
GO:0006880 intracellular sequestering of iron ion
GO:0006955 immune response
GO:0008285 negative regulation of cell population proliferation
GO:0048147 negative regulation of fibroblast proliferation
GO:0110076 negative regulation of ferroptosis
Cellular Component
GO:0005576 extracellular region
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005764 lysosome
GO:0005776 autophagosome
GO:0005829 cytosol
GO:0016020 membrane
GO:0031410 cytoplasmic vesicle
GO:0044754 autolysosome
GO:0070062 extracellular exosome
GO:0070288 ferritin complex
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:8aav, PDBe:8aav, PDBj:8aav
PDBsum8aav
PubMed36504125
UniProtP02794|FRIH_HUMAN Ferritin heavy chain (Gene Name=FTH1)

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