Structure of PDB 8blo Chain B Binding Site BS02

Receptor Information
>8blo Chain B (length=352) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSKAVGYLTGDMKEYRIWLKDKHLALQFIDWVLRGTAQVMFINNPLSGLI
IFIGLLIQNPWWTITGGLGTVVSTLTALALGQDRSAIASGLHGYNGMLVG
LLMAVFSEKLDYYWWLLFPVTFTAMSCPVLSSALNSIFSKWDLPVFTLPF
NIAVTLYLAATGHYNLFFPTTLVEPVSSVPNITWTEMEMPLLLQAIPVGV
GQVYGCDNPWTGGVFLVALFISSPLICLHAAIGSIVGLLAALSVATPFET
IYTGLWSYNCVLSCIAIGGMFYALTWQTHLLALICALFCAYMEAAISNIM
SVVGVPPGTWAFCLATIIFLLLTTNNPAIFRLPLSKVTYPEANRIYYLTV
KS
Ligand information
Ligand IDLMN
InChIInChI=1S/C47H88O22/c1-3-5-7-9-11-13-15-17-19-47(20-18-16-14-12-10-8-6-4-2,25-62-43-39(60)35(56)41(29(23-50)66-43)68-45-37(58)33(54)31(52)27(21-48)64-45)26-63-44-40(61)36(57)42(30(24-51)67-44)69-46-38(59)34(55)32(53)28(22-49)65-46/h27-46,48-61H,3-26H2,1-2H3/t27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37-,38-,39-,40+,41-,42-,43-,44-,45-,46-/m0/s1
InChIKeyMADJBYLAYPCCOO-XYPZXBMFSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O(CC(CCCCCCCCCC)(CCCCCCCCCC)COC2OC(CO)C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)C4OC(C(OC3OC(CO)C(O)C(O)C3O)C(O)C4O)CO
CACTVS 3.385CCCCCCCCCCC(CCCCCCCCCC)(CO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O)CO[CH]3O[CH](CO)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O
CACTVS 3.385CCCCCCCCCCC(CCCCCCCCCC)(CO[C@H]1O[C@@H](CO)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O)CO[C@H]3O[C@@H](CO)[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.9.2CCCCCCCCCCC(CCCCCCCCCC)(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)COC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O
OpenEye OEToolkits 1.9.2CCCCCCCCCCC(CCCCCCCCCC)(CO[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)CO)O[C@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O)O)CO[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O[C@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O
FormulaC47 H88 O22
NameLauryl Maltose Neopentyl Glycol;
2,2-didecylpropane-1,3-bis-b-D-maltopyranoside
ChEMBL
DrugBank
ZINC
PDB chain8blo Chain B Residue 1005 [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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PDB8blo Structural characterization of human urea transporters UT-A and UT-B and their inhibition.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		W204 F208
Binding residue
(residue number reindexed from 1)		W114 F118
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0015204 urea transmembrane transporter activity
GO:0050839 cell adhesion molecule binding
Biological Process
GO:0015840 urea transport
GO:0055085 transmembrane transport
GO:0071918 urea transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0016324 apical plasma membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8blo, PDBe:8blo, PDBj:8blo
PDBsum8blo
PubMed37774028
UniProtQ15849|UT2_HUMAN Urea transporter 2 (Gene Name=SLC14A2)

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