Structure of PDB 4y0s Chain A Binding Site BS01

Receptor Information

>4y0s Chain A (length=157) Species: 9925 (Capra hircus)

IIVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTP
EGNLEILLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYK
KYLLFCMENQSLACQCLVRTPEVDKEALEKFDKALKALPMHIRLAFNPTQ
LEGQCHV

Ligand information

• Ligand ID: PX9
• InChI: InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3
• InChIKey: DQKXQSGTHWVTAD-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: CCCCOc1ccc(OCCCN2CCOCC2)cc1
  OpenEye OEToolkits 1.9.2: CCCCOc1ccc(cc1)OCCCN2CCOCC2
  ACDLabs 12.01: O(c2ccc(OCCCN1CCOCC1)cc2)CCCC
• Formula: C17 H27 N O3
• Name: Pramocaine
• ChEMBL: CHEMBL1198
• DrugBank: DB09345
• ZINC: ZINC000019594594
• PDB chain: 4y0s Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4y0s beta-Lactoglobulin interactions with local anaesthetic drugs - Crystallographic and calorimetric studies.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): L58 K60 I71 I84 V92 F105 M107
• Binding residue (residue number reindexed from 1): L58 K60 I71 I84 V92 F105 M107
• Annotation score: 1
• Binding affinity: MOAD: Ka=20800M^-1

Gene Ontology

Molecular Function

• GO:0019841 retinol binding
• GO:0036094 small molecule binding
• GO:0042802 identical protein binding

Cellular Component

• GO:0005576 extracellular region
• GO:0005615 extracellular space

External links

• PDB: RCSB:4y0s, PDBe:4y0s, PDBj:4y0s
• PDBsum: 4y0s
• PubMed: 26092174
• UniProt: P02756|LACB_CAPHI Beta-lactoglobulin (Gene Name=LGB)