Structure of PDB 1rxj Chain D Binding Site BS01

Receptor Information

>1rxj Chain D (length=114) Species: 1895 (Streptomyces avidinii)

GITGTWYNQLGSTFIVTAGADGALTGTYESKRYVLTGRYDSAPATDGSGT
ALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWK
STLVGHDTFTKVKP

Ligand information

• Ligand ID: BNI
• InChI: InChI=1S/C16H20N4O4S/c21-14(17-10-5-7-11(8-6-10)20(23)24)4-2-1-3-13-15-12(9-25-13)18-16(22)19-15/h5-8,12-13,15H,1-4,9H2,(H,17,21)(H2,18,19,22)/t12-,13-,15-/m0/s1
• InChIKey: PORZMUYPQKOFQY-YDHLFZDLSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(ccc1NC(=O)CCCCC2C3C(CS2)NC(=O)N3)[N+](=O)[O-]
  ACDLabs 10.04: O=C1NC2C(SCC2N1)CCCCC(=O)Nc3ccc([N+]([O-])=O)cc3
  CACTVS 3.341: [O-][N+](=O)c1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cc1
  OpenEye OEToolkits 1.5.0: c1cc(ccc1NC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)[N+](=O)[O-]
  CACTVS 3.341: [O-][N+](=O)c1ccc(NC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)cc1
• Formula: C16 H20 N4 O4 S
• Name: 5-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-6-YL)-PENTANOIC ACID (4-NITRO-PHENYL)-AMIDE;
  BIOTINYL P-NITROANILINE
• DrugBank: DB03549
• ZINC: ZINC000006535889
• PDB chain: 1rxj Chain D Residue 804

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1rxj Structural elements responsible for conversion of streptavidin to a pseudoenzyme
• Resolution: 1.14 Å
• Binding residue (original residue number in PDB): N23 L25 S27 Y43 S45 W79 S88 T90 W108 L110 D128
• Binding residue (residue number reindexed from 1): N8 L10 S12 Y28 S30 W58 S67 T69 W87 L89 D107
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0009374 biotin binding

External links

• PDB: RCSB:1rxj, PDBe:1rxj, PDBj:1rxj
• PDBsum: 1rxj
• PubMed: 15079055
• UniProt: P22629|SAV_STRAV Streptavidin