Structure of PDB 2k33 Chain A Binding Site BS01

Receptor Information

>2k33 Chain A (length=116) Species: 197 (Campylobacter jejuni)

DVIIKPQVSGVIVNKLFKAGDKVKKGQTLFIIEQDQASKDFNRSKALFSQ
SAISQKEYDSSLATLDHTEIKAPFDGTIGDALVNIGDYVSASTTELVRVT
NLNPIYADGSHHHHHH

Ligand information

• Ligand ID: B6D
• InChI: InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/t4-,7-,8-,9+,10-/m1/s1
• InChIKey: NRXWTRNYICXMBF-DAJIKZSHSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC1C(C(C(C(O1)O)NC(=O)C)O)NC(=O)C
  CACTVS 3.341: C[CH]1O[CH](O)[CH](NC(C)=O)[CH](O)[CH]1NC(C)=O
  ACDLabs 10.04: O=C(NC1C(OC(O)C(NC(=O)C)C1O)C)C
  OpenEye OEToolkits 1.5.0: C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NC(=O)C)O)NC(=O)C
  CACTVS 3.341: C[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O
• Formula: C10 H18 N2 O5
• Name: 2,4-bisacetamido-2,4,6-trideoxy-beta-D-glucopyranose;
  2,4-bis(acetylamino)-2,4,6-trideoxy-beta-D-glucopyranose;
  2,4-diacetamido-2,4,6-trideoxy-beta-D-glucopyranose;
  bacillosamine;
  2,4-bisacetamido-2,4,6-trideoxy-beta-D-glucose;
  2,4-bisacetamido-2,4,6-trideoxy-D-glucose;
  2,4-bisacetamido-2,4,6-trideoxy-glucose
• ZINC: ZINC000058633523
• PDB chain: 2k33 Chain B Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2k33 NMR structure determination of a segmentally labeled glycoprotein using in vitro glycosylation.
• Resolution: N/A
• Binding residue (original residue number in PDB): S38 K39 N42 S44 A63 D66
• Binding residue (residue number reindexed from 1): S38 K39 N42 S44 A63 D66
• Annotation score: 1

External links

• PDB: RCSB:2k33, PDBe:2k33, PDBj:2k33
• PDBsum: 2k33
• PubMed: 19154179
• UniProt: Q8RTE5