Structure of PDB 5e66 Chain A Binding Site BS01

Receptor Information

>5e66 Chain A (length=424) Species: 1173138 (Influenza D virus (D/swine/Oklahoma/1334/2011))

ELICIVQRVNESFSLHSGFGGNVYSMKTEPMTGFTNVTKGASVINQKDWI
GFGDSRTDLTNDQFPASSDVPLAVAKKFRSLSGASLMLSAFGPPGKVDYL
YQGCGKEKVFYEGVNWSPEAGIDCFGSNWTQTKKDFYSRIYEAARSSTCM
TLVNSLDTKISSTTATAGTASSCSSSWMKSPLWYAESSVNPPQVCGTEQS
ATFTLPTSFGIYKCNKHVVQLCYFVYENKAKFNTFGCGDYYQNYYDGNGN
LIGGMDNRVAAYRGIANAGVKIECPSKILNPGTYSIKSTPRFLLVPKRSY
CFDTDGGYPIQVVQSEWSASRRSDNATEEACLQTEGCIFIKKTTPYVGEA
DDNHGDIEMRQLLSGLGNNDTVCVSQSGYTKGETPFVKDYLSPPKYGRCQ
LKTDSGRIPTLPSGLIIPQAGTDS

Ligand information

• Ligand ID: 5KQ
• InChI: InChI=1S/C13H22N2O9/c1-5(16)14-4-8(19)10(20)11-9(15-6(2)17)7(18)3-13(23,24-11)12(21)22/h7-11,18-20,23H,3-4H2,1-2H3,(H,14,16)(H,15,17)(H,21,22)/t7-,8-,9+,10-,11+,13+/m0/s1
• InChIKey: VOVFDZJABRGWTQ-IAGKUOAJSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: CC(=O)NC[C@@H]([C@@H]([C@H]1[C@@H]([C@H](C[C@@](O1)(C(=O)O)O)O)NC(=O)C)O)O
  OpenEye OEToolkits 1.9.2: CC(=O)NCC(C(C1C(C(CC(O1)(C(=O)O)O)O)NC(=O)C)O)O
  CACTVS 3.385: CC(=O)NC[CH](O)[CH](O)[CH]1O[C](O)(C[CH](O)[CH]1NC(C)=O)C(O)=O
  CACTVS 3.385: CC(=O)NC[C@H](O)[C@H](O)[C@@H]1O[C@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O
  ACDLabs 12.01: CC(=O)NC1C(OC(CC1O)(O)C(O)=O)C(O)C(CNC(=O)C)O
• Formula: C13 H22 N2 O9
• Name: (6R)-5-acetamido-6-[(1S,2S)-3-acetamido-1,2-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranosonic acid;
  (6R)-5-(acetylamino)-6-[(1S,2S)-3-(acetylamino)-1,2-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulopyranosonic acid;
  (6R)-5-acetamido-6-[(1S,2S)-3-acetamido-1,2-dihydroxypropyl]-3,5-dideoxy-beta-L-threo-hex-2-ulosonic acid;
  (6R)-5-acetamido-6-[(1S,2S)-3-acetamido-1,2-dihydroxypropyl]-3,5-dideoxy-L-threo-hex-2-ulosonic acid;
  (6R)-5-acetamido-6-[(1S,2S)-3-acetamido-1,2-dihydroxypropyl]-3,5-dideoxy-threo-hex-2-ulosonic acid
• ZINC: ZINC000584904953
• PDB chain: 5e66 Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5e66 An Open Receptor-Binding Cavity of Hemagglutinin-Esterase-Fusion Glycoprotein from Newly-Identified Influenza D Virus: Basis for Its Broad Cell Tropism
• Resolution: 3.1 Å
• Binding residue (original residue number in PDB): N63 Q65 R326 D356 H359
• Binding residue (residue number reindexed from 1): N61 Q63 R321 D351 H354
• Annotation score: 3

Enzymatic activity

• Enzyme Commision number: 3.1.1.53: sialate O-acetylesterase.

Gene Ontology

Molecular Function

• GO:0016788 hydrolase activity, acting on ester bonds
• GO:0046789 host cell surface receptor binding

Biological Process

• GO:0019064 fusion of virus membrane with host plasma membrane

Cellular Component

• GO:0019031 viral envelope

External links

• PDB: RCSB:5e66, PDBe:5e66, PDBj:5e66
• PDBsum: 5e66
• PubMed: 26816272
• UniProt: K9LG83