Structure of PDB 6dwa Chain A Binding Site BS01

Receptor Information

>6dwa Chain A (length=217) Species: 9606 (Homo sapiens)

DIQLTQSPDSLAVSLGERATINCKSSQSIFRTSRNKNLLNWYQQRPGQPP
RLLIHWASTRKSGVPDRFSGSGFGTDFTLTITSLQAEDVAIYYCQQYFSP
PYTFGQGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREA
KVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYAC
EVTHQGLSSPVTKSFNR

Ligand information

• Ligand ID: HD4
• InChI: InChI=1S/C13H26NO13P/c1-5(17)14-9-12(21)11(20)8(3-16)27-13(9)26-7(2-15)10(19)6(18)4-25-28(22,23)24/h6-13,15-16,18-21H,2-4H2,1H3,(H,14,17)(H2,22,23,24)/t6-,7+,8+,9+,10-,11+,12+,13+/m0/s1
• InChIKey: UTDJSTSCOBYMHN-SKCKNYEVSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H](CO)[C@H]([C@H](COP(=O)(O)O)O)O)CO)O)O
  CACTVS 3.385: CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH](CO)[CH](O)[CH](O)CO[P](O)(O)=O
  OpenEye OEToolkits 2.0.6: CC(=O)NC1C(C(C(OC1OC(CO)C(C(COP(=O)(O)O)O)O)CO)O)O
  CACTVS 3.385: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)CO[P](O)(O)=O
  ACDLabs 12.01: C1(OC(CO)C(O)C(COP(O)(O)=O)O)C(NC(C)=O)C(C(C(O1)CO)O)O
• Formula: C13 H26 N O13 P
• Name: 4-O-[2-acetamido-2-deoxy-beta-D-glucopyranosyl]-1-O-phosphono-D-ribitol;
  4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1-O-phosphono-D-ribitol;
  4-O-[2-acetamido-2-deoxy-beta-D-glucosyl]-1-O-phosphono-D-ribitol;
  4-O-[2-acetamido-2-deoxy-D-glucosyl]-1-O-phosphono-D-ribitol;
  4-O-[2-acetamido-2-deoxy-glucosyl]-1-O-phosphono-D-ribitol
• PDB chain: 6dwa Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6dwa Structural investigation of human S. aureus-targeting antibodies that bind wall teichoic acid.
• Resolution: 1.922 Å
• Binding residue (original residue number in PDB): R34 Y97
• Binding residue (residue number reindexed from 1): R34 Y97
• Annotation score: 1

External links

• PDB: RCSB:6dwa, PDBe:6dwa, PDBj:6dwa
• PDBsum: 6dwa
• PubMed: 30102105