Structure of PDB 6xnd Chain C Binding Site BS01

Receptor Information

>6xnd Chain C (length=121) Species: 9031 (Gallus gallus)

KCSLTGKWTNDLGSNMTIGAVNSRGEFTGTYTTAVTATSNEIKESPLHGT
ENTINKRTQPTFGFTVNWKFSESTTVFTGQCFIDRNGKEVLKTMWLLRSS
VNDIGDDWKATRVGINIFTRL

Ligand information

• Ligand ID: V8M
• InChI: InChI=1S/C18H24N4O5S/c23-14-6-5-12(22(26)27)9-11(14)7-8-19-16(24)4-2-1-3-15-17-13(10-28-15)20-18(25)21-17/h5-6,9,13,15,17,23H,1-4,7-8,10H2,(H,19,24)(H2,20,21,25)/t13-,15+,17+/m1/s1
• InChIKey: GGNOUTGIVZKNRF-KMFMINBZSA-N
• SMILES:
  CACTVS 3.385: Oc1ccc(cc1CCNC(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@H]23)[N](=O)=O
  CACTVS 3.385: Oc1ccc(cc1CCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)[N](=O)=O
  ACDLabs 12.01: C(CCC(NCCc1cc(ccc1O)N(=O)=O)=O)CC3C2C(NC(N2)=O)CS3
  OpenEye OEToolkits 2.0.7: c1cc(c(cc1N(=O)=O)CCNC(=O)CCCC[C@H]2[C@@H]3C(CS2)NC(=O)N3)O
  OpenEye OEToolkits 2.0.7: c1cc(c(cc1N(=O)=O)CCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)O
• Formula: C18 H24 N4 O5 S
• Name: N-[2-(2-hydroxy-5-nitrophenyl)ethyl]-5-[(3aS,4S,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
• PDB chain: 6xnd Chain C Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6xnd A Ligand-Directed Nitrophenol Carbonate for Transient in situ Bioconjugation and Drug Delivery
• Resolution: 1.58 Å
• Binding residue (original residue number in PDB): L14 S16 Y33 T35 T38 A39 T40 W70 S75 T77 W97 S101 S102 R114 N118
• Binding residue (residue number reindexed from 1): L12 S14 Y31 T33 T36 A37 T38 W68 S73 T75 W95 S99 S100 R112 N116
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0009374 biotin binding

Biological Process

• GO:0019731 antibacterial humoral response

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:6xnd, PDBe:6xnd, PDBj:6xnd
• PDBsum: 6xnd
• UniProt: P02701|AVID_CHICK Avidin (Gene Name=AVD)