Structure of PDB 4rol Chain A Binding Site BS02

Receptor Information
>4rol Chain A (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 A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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 K127 S131
Binding residue
(residue number reindexed from 1)		V1 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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