Structure of PDB 5gx6 Chain C Binding Site BS01

Receptor Information

>5gx6 Chain C (length=474) Species: 519441 (Streptobacillus moniliformis DSM 12112)

PKETTIFAMHLGKALDPNLPVFVKAEKDTNIKLVNVASQNQTDQIQAYNL
MLTEGKLPDIVSYELSADLENLGIEGGLIPLEDLINQHAPNLKKFFEENP
RYKKDAVAVDGHIYMIPNYYDYFNIKVSQGYFIRQDWLEKLGLKEPRTVD
ELYTTLKAFREKDPNGNGKKDEVPFFVRANNVRKVLTSLVDLFKASPIWY
EENGMVKYGPAQKEFKHAIKELSKWYKEGLIDEEIFTRGLESRDYLLSNN
LGGATDDWIASTSSYNRNLADKIPGFNLKLVLPYELNGNAKTRHARTTYL
GGWGISKDAKDPVSLIKYFDYWYSVEGRRLWNFGIEGSEYTLVDGKPVFT
DKVLKNPDGKTPLAVLREVGAQYRLGAFQDAQYELGWASESAKAGYKYYM
DNDVVLDELPILKYTKEKSKEFVSIDTAMRAVVEEKAQQWILGSGDIDKE
WDAYIKRLENLGLSKAEQIQNEAF

Ligand information

• Ligand ID: ASG
• InChI: InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8-/m1/s1
• InChIKey: WHCJUIFHMJFEFZ-UIAUGNHASA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O
  ACDLabs 10.04: O=S(=O)(O)OC1C(OC(O)C(NC(=O)C)C1O)CO
  CACTVS 3.341: CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[S](O)(=O)=O)[CH]1O
  CACTVS 3.341: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O[S](O)(=O)=O)[C@@H]1O
  OpenEye OEToolkits 1.5.0: CC(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)O
• Formula: C8 H15 N O9 S
• Name: 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose;
  2-DEOXY-2-ACETAMIDO-BETA-D-GALACTOSE-4-SULFATE;
  N-acetyl-4-O-sulfo-beta-D-galactosamine;
  2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactose;
  2-acetamido-2-deoxy-4-O-sulfo-D-galactose;
  2-acetamido-2-deoxy-4-O-sulfo-galactose
• DrugBank: DB01872
• ZINC: ZINC000013513371
• PDB chain: 5gx6 Chain F Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5gx6 A bacterial ABC transporter enables import of mammalian host glycosaminoglycans
• Resolution: 1.81 Å
• Binding residue (original residue number in PDB): H36 L37 Y146 R204 K210 L389 R393
• Binding residue (residue number reindexed from 1): H10 L11 Y120 R178 K184 L363 R367
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:5gx6, PDBe:5gx6, PDBj:5gx6
• PDBsum: 5gx6
• PubMed: 28432302
• UniProt: D1AWE0