Structure of PDB 4rol Chain C Binding Site BS03

Receptor Information
>4rol 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 ID3U7
InChIInChI=1S/C16H16Cl2N2O4/c17-15-10(11(21)4-6-13-19-7-8-20-13)3-5-12(16(15)18)24-9-1-2-14(22)23/h3,5,7-8H,1-2,4,6,9H2,(H,19,20)(H,22,23)
InChIKeyLHJXZHKKMFVTIF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(c(c1C(=O)CCc2[nH]ccn2)Cl)Cl)OCCCC(=O)O
ACDLabs 12.01O=C(c1ccc(OCCCC(=O)O)c(Cl)c1Cl)CCc2nccn2
CACTVS 3.385OC(=O)CCCOc1ccc(C(=O)CCc2[nH]ccn2)c(Cl)c1Cl
FormulaC16 H16 Cl2 N2 O4
Name4-{2,3-dichloro-4-[3-(1H-imidazol-2-yl)propanoyl]phenoxy}butanoic acid
ChEMBL
DrugBank
ZINCZINC000263620701
PDB chain4rol Chain C Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4rol Identification of a novel class of covalent modifiers of hemoglobin as potential antisickling agents.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		V1 L2 K99 K127 S131
Binding residue
(residue number reindexed from 1)		V1 L2 K99 K127 S131
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:4rol, PDBe:4rol, PDBj:4rol
PDBsum4rol
PubMed25974708
UniProtP69905|HBA_HUMAN Hemoglobin subunit alpha (Gene Name=HBA1)

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