Structure of PDB 2ofb Chain A Binding Site BS01

Receptor Information

>2ofb Chain A (length=120) Species: 9031 (Gallus gallus)

KCSLTGKWTNNLGSIMTIRAVNSRGEFTGTYLTAVADNPGNITLSPLLGI
QHKRASQPTFGFTVHWNFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVN
DISYDWKATLVGYNNFTRLS

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: 2ofb Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2ofb Critical importance of loop conformation to avidin-enhanced hydrolysis of an active biotin ester.
• Resolution: 1.16 Å
• Binding residue (original residue number in PDB): L14 S16 Y33 T35 V37 A38 D39 W68 F70 S73 T75 W95 L97 S99
• Binding residue (residue number reindexed from 1): L12 S14 Y31 T33 V35 A36 D37 W66 F68 S71 T73 W93 L95 S97
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0009374 biotin binding

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:2ofb, PDBe:2ofb, PDBj:2ofb
• PDBsum: 2ofb
• PubMed: 18323625
• UniProt: P56734|AVR4_CHICK Avidin-related protein 4/5 (Gene Name=AVR4)