Chlorine in PDB 3f78: Crystal Structure of Wild Type LFA1 I Domain Complexed with Isoflurane

The structure of Crystal Structure of Wild Type LFA1 I Domain Complexed with Isoflurane, PDB code: 3f78 was solved by H.Zhang, J.-H.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.679, 85.800, 63.917, 90.00, 118.18, 90.00
R / Rfree (%)	15.3 / 18.1

The structure of Crystal Structure of Wild Type LFA1 I Domain Complexed with Isoflurane also contains other interesting chemical elements:

Fluorine	(F)	10 atoms
Magnesium	(Mg)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of Wild Type LFA1 I Domain Complexed with Isoflurane (pdb code 3f78). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Wild Type LFA1 I Domain Complexed with Isoflurane, PDB code: 3f78:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Wild Type LFA1 I Domain Complexed with Isoflurane


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Wild Type LFA1 I Domain Complexed with Isoflurane within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:51.6 occ:1.00 CLAF A:ICF1 0.0 51.6 1.0 CAI A:ICF1 1.8 46.1 1.0 OAG A:ICF1 2.7 48.1 1.0 CAJ A:ICF1 2.8 47.0 1.0 FAE A:ICF1 3.1 44.7 1.0 FAB A:ICF1 3.1 48.7 1.0 FAC A:ICF1 3.2 46.8 1.0 CAH A:ICF1 3.5 48.2 1.0 OE2 A:GLU301 3.5 34.0 1.0 CD A:GLU301 3.5 31.6 1.0 CE A:LYS305 3.6 25.9 1.0 CG A:GLU301 3.6 29.2 1.0 CE A:LYS287 3.9 27.1 1.0 FAD A:ICF1 4.0 46.0 1.0 OE1 A:GLU301 4.1 32.7 1.0 CE1 A:TYR257 4.2 15.4 1.0 CA A:LEU302 4.2 26.2 1.0 N A:LEU302 4.2 25.0 1.0 NZ A:LYS305 4.2 25.0 1.0 CD1 A:TYR257 4.3 14.3 1.0 CB A:LEU302 4.4 27.4 1.0 CB A:GLU301 4.4 25.9 1.0 FAA A:ICF1 4.4 46.6 1.0 NZ A:LYS287 4.4 27.2 1.0 C A:GLU301 4.5 24.5 1.0 CZ A:TYR257 4.7 16.2 1.0 O A:GLU301 4.8 24.2 1.0 CD A:LYS305 4.8 25.5 1.0 CG A:LYS305 4.8 26.4 1.0 CG A:TYR257 4.9 13.6 1.0 CG A:LEU302 4.9 30.3 1.0 O A:LEU298 5.0 24.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Wild Type LFA1 I Domain Complexed with Isoflurane


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Wild Type LFA1 I Domain Complexed with Isoflurane within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2 b:54.3 occ:1.00 CLAF B:ICF2 0.0 54.3 1.0 CAI B:ICF2 1.8 50.1 1.0 OAG B:ICF2 2.7 49.8 1.0 CAJ B:ICF2 2.8 50.4 1.0 FAC B:ICF2 3.0 49.7 1.0 FAB B:ICF2 3.1 49.6 1.0 FAD B:ICF2 3.1 50.2 1.0 CAH B:ICF2 3.5 49.5 1.0 OE2 B:GLU301 3.6 31.7 1.0 CD B:GLU301 3.7 32.9 1.0 CE B:LYS305 3.8 29.5 1.0 N B:LEU302 3.8 30.0 1.0 CA B:LEU302 3.8 30.3 1.0 FAE B:ICF2 3.9 49.9 1.0 CG B:GLU301 4.0 31.9 1.0 CB B:LEU302 4.1 30.3 1.0 CE B:LYS287 4.1 27.0 1.0 OE1 B:GLU301 4.2 29.8 1.0 CB B:GLU301 4.2 30.9 1.0 C B:GLU301 4.2 30.3 1.0 FAA B:ICF2 4.4 48.4 1.0 NZ B:LYS305 4.4 27.9 1.0 CE1 B:TYR257 4.6 16.5 1.0 O B:GLU301 4.6 30.2 1.0 O B:LEU298 4.6 30.9 1.0 CD1 B:TYR257 4.7 16.7 1.0 NZ B:LYS287 4.7 27.1 1.0 CD2 B:LEU298 4.7 31.6 1.0 CG B:LEU302 4.8 30.3 1.0 CA B:GLU301 4.9 30.6 1.0 CG B:LYS305 4.9 31.4 1.0

H.Zhang, N.S.Astrof, J.H.Liu, J.H.Wang, M.Shimaoka. Crystal Structure of Isoflurane Bound to Integrin Lfa-1 Supports A Unified Mechanism of Volatile Anesthetic Action in the Immune and Central Nervous Systems. Faseb J. V. 23 2735 2009.
ISSN: ISSN 0892-6638
PubMed: 19332643
DOI: 10.1096/FJ.09-129908