Structure of PDB 8fdl Chain C Binding Site BS02

Receptor Information
>8fdl 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 IDXQU
InChIInChI=1S/C11H14Cl2N2O4/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(15-19)4-2-6/h1-4,8-10,15-17,19H,5H2,(H,14,18)/t8-,9-/m1/s1
InChIKeyBLAGYAGCQKHABH-RKDXNWHRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C(C(CO)NC(=O)C(Cl)Cl)O)NO
ACDLabs 12.01ONc1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl
OpenEye OEToolkits 2.0.7c1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)NO
CACTVS 3.385OC[CH](NC(=O)C(Cl)Cl)[CH](O)c1ccc(NO)cc1
CACTVS 3.385OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(NO)cc1
FormulaC11 H14 Cl2 N2 O4
Namenitrosochloramphenicol;
2,2-dichloro-N-{(1R,2R)-1,3-dihydroxy-1-[4-(hydroxyamino)phenyl]propan-2-yl}acetamide
ChEMBL
DrugBank
ZINC
PDB chain8fdl Chain C Residue 205 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8fdl Crystal structural investigations of heme protein derivatives resulting from reactions of aryl- and alkylhydroxylamines with human hemoglobin
Resolution1.75 Å
Binding residue
(original residue number in PDB)		V1 L2 S3 P4
Binding residue
(residue number reindexed from 1)		V1 L2 S3 P4
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:8fdl, PDBe:8fdl, PDBj:8fdl
PDBsum8fdl
PubMed37406385
UniProtP69905|HBA_HUMAN Hemoglobin subunit alpha (Gene Name=HBA1)

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