Structure of PDB 8blp Chain A Binding Site BS03

Receptor Information
>8blp Chain A (length=355) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FPKALGYVTGDMKELANQLKDKPVVLQFIDWILRGISQVVFVNNPVSGIL
ILVGLLVQNPWWALTGWLGTVVSTLMALLLSQDRSLIASGLYGYNATLVG
VLMAVFSDKGDYFWWLLLPVCAMSMTCPIFSSALNSVLSKWDLPVFTLPF
NMALSMYLSATGHYNPFFPAKLVIPITTAPQISWSDLSALELLKSIPVGV
GQIYGCDNPWTGGIFLGAILLSSPLMCLHAAIGSLLGIAAGLSLSAPFEN
IYFGLWGFNSSLACIAMGGMFMALTWQTHLLALGCALFTAYLGVGMANFM
AEVGLPACTWPFCLATLLFLIMTTKNSNIYKMPLSKVTYPEENRIFYLQA
KKRMV
Ligand information
Ligand IDY01
InChIInChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1
InChIKeyWLNARFZDISHUGS-MIXBDBMTSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCC(O)=O
OpenEye OEToolkits 1.6.1CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C
OpenEye OEToolkits 1.6.1CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C
CACTVS 3.352CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(=O)CCC(O)=O
FormulaC31 H50 O4
NameCHOLESTEROL HEMISUCCINATE
ChEMBL
DrugBank
ZINCZINC000058638837
PDB chain8blp Chain A Residue 421 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8blp Structural characterization of human urea transporters UT-A and UT-B and their inhibition.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		W306 Q307 L310 L311 G314 F349
Binding residue
(residue number reindexed from 1)		W276 Q277 L280 L281 G284 F319
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005372 water transmembrane transporter activity
GO:0015204 urea transmembrane transporter activity
GO:0015265 urea channel activity
Biological Process
GO:0006833 water transport
GO:0015840 urea transport
GO:0051649 establishment of localization in cell
GO:0055085 transmembrane transport
GO:0071918 urea transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0016323 basolateral plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8blp, PDBe:8blp, PDBj:8blp
PDBsum8blp
PubMed37774028
UniProtQ13336|UT1_HUMAN Urea transporter 1 (Gene Name=SLC14A1)

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