Structure of PDB 3ew2 Chain A Binding Site BS01

Receptor Information

>3ew2 Chain A (length=114) Species: 347834 (Rhizobium etli CFN 42)

ASSSWQNQSGSTMIIQVDSFGNVSGQYVNRAQGTGCQNSPYPLTGRVNGT
FIAFSVGWNNSTENCNSATGWTGYAQVNGNNTEIVTSWNLAYEGGSGPAI
EQGQDTFQYVPTTE

Ligand information

• Ligand ID: BTN
• InChI: InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
• InChIKey: YBJHBAHKTGYVGT-ZKWXMUAHSA-N
• SMILES:
  CACTVS 3.385: OC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12
  CACTVS 3.385: OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
  ACDLabs 12.01: O=C1NC2C(SCC2N1)CCCCC(=O)O
  OpenEye OEToolkits 1.7.6: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
  OpenEye OEToolkits 1.7.6: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
• Formula: C10 H16 N2 O3 S
• Name: BIOTIN
• ChEMBL: CHEMBL857
• DrugBank: DB00121
• ZINC: ZINC000035024346
• PDB chain: 3ew2 Chain A Residue 400

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ew2 Crystal structure of rhizavidin: insights into the enigmatic high-affinity interaction of an innate biotin-binding protein dimer.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): S25 Y41 N43 G49 W72 S81 T83 W85 W102 D119
• Binding residue (residue number reindexed from 1): S11 Y27 N29 G35 W58 S67 T69 W71 W88 D105
• Annotation score: 4
• Binding affinity: PDBbind-CN: -logKd/Ki=6.67,Kd=215nM

Gene Ontology

Molecular Function

• GO:0009374 biotin binding

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:3ew2, PDBe:3ew2, PDBj:3ew2
• PDBsum: 3ew2
• PubMed: 19111749
• UniProt: Q8KKW2