Structure of PDB 8jy6 Chain B Binding Site BS01

Receptor Information
>8jy6 Chain B (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 IDL1U
InChIInChI=1S/C12H15AsN6OS2/c14-10-17-11(15)19-12(18-10)16-8-3-1-7(2-4-8)13-21-6-9(5-20)22-13/h1-4,9,20H,5-6H2,(H5,14,15,16,17,18,19)/t9-,13+/m1/s1
InChIKeyJCYZMTMYPZHVBF-RNCFNFMXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1Nc2nc(nc(n2)N)N)[As]3SC[C@H](S3)CO
CACTVS 3.385Nc1nc(N)nc(Nc2ccc(cc2)[As]3SC[CH](CO)S3)n1
OpenEye OEToolkits 2.0.7c1cc(ccc1Nc2nc(nc(n2)N)N)[As]3SCC(S3)CO
CACTVS 3.385Nc1nc(N)nc(Nc2ccc(cc2)[As@]3SC[C@@H](CO)S3)n1
FormulaC12 H15 As N6 O S2
Name[(4~{R})-2-[4-[[4,6-bis(azanyl)-1,3,5-triazin-2-yl]amino]phenyl]-1,3,2-dithiarsolan-4-yl]methanol
ChEMBL
DrugBank
ZINC
PDB chain8jy6 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8jy6 Structural insights into drug transport by an aquaglyceroporin.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H128 L129 M196 I241 V245 V249 A259 N261 L264
Binding residue
(residue number reindexed from 1)		H58 L59 M126 I171 V175 V179 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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8jy6, PDBe:8jy6, PDBj:8jy6
PDBsum8jy6
PubMed38734677
UniProtQ6ZXT3|AQP2_TRYBB Aquaglyceroporin-2 (Gene Name=AQP2)

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