Structure of PDB 8blp Chain B Binding Site BS03

Receptor Information
>8blp Chain B (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 ID5D3
InChIInChI=1S/C20H17N5O2S3/c1-2-13-5-7-15(8-6-13)30(26,27)20-19-22-18(21-12-14-4-3-10-28-14)17-16(9-11-29-17)25(19)24-23-20/h3-11H,2,12H2,1H3,(H,21,22)
InChIKeyUYFZCWXRMHSLTC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1ccc(cc1)[S](=O)(=O)c2nnn3c4ccsc4c(NCc5sccc5)nc23
OpenEye OEToolkits 2.0.7CCc1ccc(cc1)S(=O)(=O)c2c3nc(c4c(n3nn2)ccs4)NCc5cccs5
FormulaC20 H17 N5 O2 S3
Name10-(4-ethylphenyl)sulfonyl-~{N}-(thiophen-2-ylmethyl)-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,7,9,11-pentaen-7-amine
ChEMBLCHEMBL1394231
DrugBank
ZINCZINC000008589409
PDB chain8blp Chain B Residue 422 [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)		Q68 V69 F71 L121 Y122 Y124 S161 N165 P174 V175 F176 M300 F342 V367
Binding residue
(residue number reindexed from 1)		Q38 V39 F41 L91 Y92 Y94 S131 N135 P144 V145 F146 M270 F312 V337
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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