Structure of PDB 8jy8 Chain A Binding Site BS01

Receptor Information
>8jy8 Chain A (length=242) Species: 5702 (Trypanosoma brucei brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YRDYVAEFLGNFVLIYIAKGAVITSLLVPDFGLLGLTIGIGVAVTMALYV
SLGISGGHLNSAVTVGNAVFGDFPWRKVPGYIAAQMLGTFLGAACAYGVF
ADLLKAHGGGELIAFGEKGIAWVFAMYPAEGNGIFYPIFAELISTAVLLL
CVCGIFDPNNSPAKGYETVAIGALVFVMVNNFGLASPLAMNPSLDFGPRV
FGAILLGGEVFSHANYYFWVPLVVPFFGAILGLFLYKYFLPH
Ligand information
Ligand IDPNT
InChIInChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)
InChIKeyXDRYMKDFEDOLFX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(c1ccc(cc1)C(=[N@H])N)CCCCCOc2ccc(C(=[N@H])N)cc2
CACTVS 3.341NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=N)N)OCCCCCOc2ccc(cc2)C(=N)N
FormulaC19 H24 N4 O2
Name1,5-BIS(4-AMIDINOPHENOXY)PENTANE
ChEMBLCHEMBL55
DrugBankDB00738
ZINCZINC000001530775
PDB chain8jy8 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8jy8 Structural insights into drug transport by an aquaglyceroporin.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		V245 A259 N261 L264
Binding residue
(residue number reindexed from 1)		V175 A189 N191 L194
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015204 urea transmembrane transporter activity
GO:0015250 water channel activity
GO:0015254 glycerol channel activity
Biological Process
GO:0006833 water transport
GO:0015791 polyol transmembrane transport
GO:0015793 glycerol transmembrane transport
GO:0071918 urea transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8jy8, PDBe:8jy8, PDBj:8jy8
PDBsum8jy8
PubMed38734677
UniProtQ6ZXT3|AQP2_TRYBB Aquaglyceroporin-2 (Gene Name=AQP2)

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