Structure of PDB 8sh3 Chain C Binding Site BS01

Receptor Information

>8sh3 Chain C (length=613) Species: 9823 (Sus scrofa)

SCSYVVSRPVYSELAFQQQYERRVLKTLLPVLDWLPKYRIKEWLLSDIIS
GVSTGLVGTLQGMAYALLAAVPVGYGLYSAFFPILTYFIFGTSRHISVGP
FPVVSLMVGSVVLSMAPDEHFIISIDFAARDAARVLIASTLTLLVGIIQL
IFGGLQIGFIVRYLADPLVGGFTTAAAFQVLVSQLKIVLNVSTKNYNGIL
SIIYTLIEIFQNIGNTNLADFIAGLLTIIICMAVKELNDRFKHKIPVPIP
IEVIVTIIATAISYAVNLEKNYNAGIVKSIPRGFLPPEIPPISLFSEMLT
ASFSIAVVAYAIAVSVGKVYAIKYDYTIDGNQEFIAFGISNIFSGFFSCF
VATTALSRTAVQESTGGKTQIAGIISAAVVMIAIVALGKLLEPLQKSVLA
AVVIANLKGMFMQVCDVPRLWRQNKTDAVIWVFTCIASIILGLDLGLLAG
LMFGFLTVVVRVQFPSWNSLGSIPNTDIYRSTKDYKNIEEPEGVKILRFS
SPIFYGNVDGLKKCIKSTVGFDAIRVYNKRLKALPIHSLVLDCGAVSFLD
VVGVRSLRMIVKEFQRIDVHVYFASLQDHVIEKLEQCGFFNDSIRKDIFF
LTVHDAILHLRSQ

Ligand information

• Ligand ID: AV0
• InChI: InChI=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-/m1/s1
• InChIKey: MADJBYLAYPCCOO-VWHTXWAPSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CCCCCCCCCCC(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
  ACDLabs 12.01: C2(C(C(O)C(OC1OC(CO)C(O)C(O)C1O)C(CO)O2)O)OCC(CCCCCCCCCC)(CCCCCCCCCC)COC4OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C4O
  CACTVS 3.385: CCCCCCCCCCC(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
  CACTVS 3.385: CCCCCCCCCCC(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
  OpenEye OEToolkits 2.0.6: CCCCCCCCCCC(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
• Formula: C47 H88 O22
• Name: Lauryl Maltose Neopentyl Glycol;
  2,2-didecylpropane-1,3-bis-b-D-maltopyranoside;
  2-decyl-2-{[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]methyl}dodecyl4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
• PDB chain: 8sh3 Chain C Residue 802

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8sh3 Pendrin in complex with chloride
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): S154 G249 E348 T351 F354
• Binding residue (residue number reindexed from 1): S114 G198 E297 T300 F303
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0008271 secondary active sulfate transmembrane transporter activity
• GO:0008509 monoatomic anion transmembrane transporter activity
• GO:0015106 bicarbonate transmembrane transporter activity
• GO:0015108 chloride transmembrane transporter activity
• GO:0015111 iodide transmembrane transporter activity
• GO:0015116 sulfate transmembrane transporter activity
• GO:0019531 oxalate transmembrane transporter activity
• GO:0140900 chloride:bicarbonate antiporter activity

Biological Process

• GO:0006885 regulation of pH
• GO:0015701 bicarbonate transport
• GO:0015705 iodide transport
• GO:0019532 oxalate transport
• GO:0032880 regulation of protein localization
• GO:0055085 transmembrane transport
• GO:0098656 monoatomic anion transmembrane transport
• GO:0098661 inorganic anion transmembrane transport
• GO:1902358 sulfate transmembrane transport
• GO:1902476 chloride transmembrane transport

Cellular Component

• GO:0005886 plasma membrane
• GO:0016020 membrane
• GO:0016324 apical plasma membrane
• GO:0031526 brush border membrane
• GO:0070062 extracellular exosome

External links

• PDB: RCSB:8sh3, PDBe:8sh3, PDBj:8sh3
• PDBsum: 8sh3
• PubMed: 38184688
• UniProt: I3L8V6