Structure of PDB 8jf1 Chain A Binding Site BS03

Receptor Information

>8jf1 Chain A (length=513) Species: 9606 (Homo sapiens)

DMLYKIEDVPPWYLCILLGFQHYLTCFSGTIAVPFLLAEALCVGHDQHMV
SQLIGTIFTCVGITTLIQTTVGIRLPLFQASAFAFLVPAKAILALERWKC
PPEEEIYGNWSLPLNTSHIWHPRIREVQGAIMVSSVVEVVIGLLGLPGAL
LNYIGPLTVTPTVSLIGLSVFQAAGDRAGSHWGISACSILLIILFSQYLR
NLTFLIQIFKMFPIMLAIMTVWLLCYVLTLTDVLPTDPKAYGFQARTDAR
GDIMAIAPWIRIPYPCQWGLPTVTAAAVLGMFSATLAGIIESIGDYYACA
RLAGAPPPPVHAINRGIFTEGICCIIAGLLGTGNGSTSSSPNIGVLGITK
VGSRRVVQYGAAIMLVLGTIGKFTALFASLPDPILGGMFCTLFGMITAVG
LSNLQFVDMNSSRNLFVLGFSMFFGLTLPNYLESNPGAVDQILIVLLTTE
MFVGGCLAFILDNTVPGSPEERGLIQWKAGSSLKSYDFPIGMGIVKRITF
LKYIPICPVFKGF

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: 8jf1 Chain A Residue 603

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8jf1 Cryo-EM structures of human sodium-dependent vitamin C transporter 1
• Resolution: 2.85 Å
• Binding residue (original residue number in PDB): F200 A203 G204 D205 R206 A207 S209 W211 C433 F436
• Binding residue (residue number reindexed from 1): F171 A174 G175 D176 R177 A178 S180 W182 C390 F393
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0005515 protein binding
• GO:0008520 L-ascorbate:sodium symporter activity
• GO:0015081 sodium ion transmembrane transporter activity
• GO:0015143 urate transmembrane transporter activity
• GO:0015205 nucleobase transmembrane transporter activity
• GO:0015229 L-ascorbic acid transmembrane transporter activity
• GO:0015293 symporter activity
• GO:0033300 dehydroascorbic acid transmembrane transporter activity

Biological Process

• GO:0006814 sodium ion transport
• GO:0007420 brain development
• GO:0009636 response to toxic substance
• GO:0015747 urate transport
• GO:0015851 nucleobase transport
• GO:0015882 L-ascorbic acid transmembrane transport
• GO:0019852 L-ascorbic acid metabolic process
• GO:0030324 lung development
• GO:0035725 sodium ion transmembrane transport
• GO:0070837 dehydroascorbic acid transport

Cellular Component

• GO:0005737 cytoplasm
• GO:0005886 plasma membrane
• GO:0009925 basal plasma membrane
• GO:0016324 apical plasma membrane
• GO:0043229 intracellular organelle
• GO:0070062 extracellular exosome

External links

• PDB: RCSB:8jf1, PDBe:8jf1, PDBj:8jf1
• PDBsum: 8jf1
• UniProt: Q9UHI7|S23A1_HUMAN Solute carrier family 23 member 1 (Gene Name=SLC23A1)