spacer
spacer

PDBsum entry 3bqn

Go to PDB code: 
protein ligands Protein-protein interface(s) links
Cell adhesion PDB id
3bqn
Jmol PyMol
Contents
Protein chains
182 a.a. *
Ligands
BQN ×2
Waters ×380
* Residue conservation analysis
PDB id:
3bqn
Name: Cell adhesion
Title: Lfa-1 i domain bound to inhibitors
Structure: Integrin alpha-l. Chain: b, c. Fragment: vwfa domain. Synonym: leukocyte adhesion glycoprotein lfa-1 alpha chain, leukocyte function-associated molecule 1 alpha chain, cd11a engineered: yes
Source: Homo sapiens. Human. Organism_taxid: 9606. Gene: itgal, cd11a. Expressed in: escherichia coli. Expression_system_taxid: 562.
Resolution:
1.80Å     R-factor:   0.205     R-free:   0.252
Authors: L.F.Silvian
Key ref: E.Y.Lin et al. (2008). Structure-activity relationship of ortho- and meta-phenol based LFA-1 ICAM inhibitors. Bioorg Med Chem Lett, 18, 5245-5248. PubMed id: 18783948 DOI: 10.1016/j.bmcl.2008.08.062
Date:
20-Dec-07     Release date:   19-Aug-08    
PROCHECK
Go to PROCHECK summary
 Headers
 References

Protein chains
Pfam   ArchSchema ?
P20701  (ITAL_HUMAN) -  Integrin alpha-L
Seq:
Struc:
 
Seq:
Struc:
 
Seq:
Struc:
1170 a.a.
182 a.a.*
Key:    PfamA domain  PfamB domain  Secondary structure  CATH domain
* PDB and UniProt seqs differ at 1 residue position (black cross)

 

 
DOI no: 10.1016/j.bmcl.2008.08.062 Bioorg Med Chem Lett 18:5245-5248 (2008)
PubMed id: 18783948  
 
 
Structure-activity relationship of ortho- and meta-phenol based LFA-1 ICAM inhibitors.
E.Y.Lin, K.M.Guckian, L.Silvian, D.Chin, P.A.Boriack-Sjodin, H.van Vlijmen, J.E.Friedman, D.M.Scott.
 
  ABSTRACT  
 
LFA-1 ICAM inhibitors based on ortho- and meta-phenol templates were designed and synthesized by Mitsunobu chemistry. The selection of targets was guided by X-ray co-crystal data, and led to compounds which showed an up to 30-fold increase in potency over reference compound 1 in the LFA-1/ICAM1-Ig assay. The most active compound exploited a new hydrogen bond to the I-domain and exhibited subnanomolar potency.
 

 

spacer

spacer