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

Protein crystallography data

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

Other elements in 3f78:

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

Magnesium (Mg) 1 atom
Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 10 binding sites of Fluorine where determined in the Crystal Structure of Wild Type LFA1 I Domain Complexed with Isoflurane, PDB code: 3f78:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 10 in 3f78

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Fluorine binding site 1 out of 10 in the Crystal Structure of Wild Type LFA1 I Domain Complexed with Isoflurane


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F1

b:46.8
occ:1.00
 FAC A:ICF1 0.0 46.8 1.0
CAJ A:ICF1 1.3 47.0 1.0
FAD A:ICF1 2.2 46.0 1.0
FAE A:ICF1 2.2 44.7 1.0
CAI A:ICF1 2.3 46.1 1.0
OAG A:ICF1 2.6 48.1 1.0
CLAF A:ICF1 3.2 51.6 1.0
CD1 A:LEU298 3.8 28.3 1.0
CD1 A:LEU302 3.8 31.3 1.0
CD1 A:ILE259 3.9 15.2 1.0
CAH A:ICF1 4.1 48.2 1.0
CB A:LEU298 4.1 25.9 1.0
CG A:LEU298 4.4 27.2 1.0
CD1 A:ILE235 4.4 19.0 1.0
CG1 A:ILE259 4.5 16.7 1.0
CB A:LEU302 4.5 27.4 1.0
CZ A:PHE153 4.5 17.9 1.0
CG A:LEU302 4.6 30.3 1.0
FAA A:ICF1 4.6 46.6 1.0
CD2 A:LEU298 4.6 30.2 1.0
FAB A:ICF1 4.7 48.7 1.0
CG2 A:ILE235 4.8 16.4 1.0
O A:LEU298 5.0 24.3 1.0

Fluorine binding site 2 out of 10 in 3f78

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Fluorine binding site 2 out of 10 in the Crystal Structure of Wild Type LFA1 I Domain Complexed with Isoflurane


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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
A:F1

b:46.0
occ:1.00
 FAD A:ICF1 0.0 46.0 1.0
CAJ A:ICF1 1.3 47.0 1.0
FAE A:ICF1 2.1 44.7 1.0
FAC A:ICF1 2.2 46.8 1.0
CAI A:ICF1 2.3 46.1 1.0
OAG A:ICF1 2.8 48.1 1.0
CG2 A:ILE235 3.4 16.4 1.0
CB A:TYR257 3.4 12.9 1.0
CD1 A:ILE235 3.4 19.0 1.0
CG1 A:ILE235 3.4 17.7 1.0
FAA A:ICF1 3.6 46.6 1.0
CAH A:ICF1 3.7 48.2 1.0
CG A:TYR257 3.8 13.6 1.0
CD1 A:ILE259 3.9 15.2 1.0
CB A:ILE235 4.0 15.1 1.0
CLAF A:ICF1 4.0 51.6 1.0
CG1 A:ILE259 4.2 16.7 1.0
CD1 A:TYR257 4.2 14.3 1.0
FAB A:ICF1 4.5 48.7 1.0
CD2 A:TYR257 4.5 15.5 1.0
CA A:ILE235 4.7 14.6 1.0
CD1 A:LEU302 4.7 31.3 1.0
CA A:TYR257 4.8 12.7 1.0

Fluorine binding site 3 out of 10 in 3f78

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Fluorine binding site 3 out of 10 in the Crystal Structure of Wild Type LFA1 I Domain Complexed with Isoflurane


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Wild Type LFA1 I Domain Complexed with Isoflurane within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:44.7
occ:1.00
 FAE A:ICF1 0.0 44.7 1.0
CAJ A:ICF1 1.3 47.0 1.0
FAD A:ICF1 2.1 46.0 1.0
FAC A:ICF1 2.2 46.8 1.0
CAI A:ICF1 2.3 46.1 1.0
CLAF A:ICF1 3.1 51.6 1.0
CG A:LYS287 3.3 24.2 1.0
OAG A:ICF1 3.5 48.1 1.0
CE A:LYS287 3.6 27.1 1.0
CD1 A:TYR257 3.7 14.3 1.0
CB A:TYR257 3.9 12.9 1.0
CG1 A:ILE259 4.0 16.7 1.0
CG A:TYR257 4.0 13.6 1.0
CD A:LYS287 4.1 27.4 1.0
CD1 A:ILE259 4.2 15.2 1.0
CD1 A:LEU298 4.5 28.3 1.0
CB A:LYS287 4.5 20.2 1.0
CE1 A:TYR257 4.6 15.4 1.0
CAH A:ICF1 4.6 48.2 1.0
CD2 A:LEU298 4.9 30.2 1.0
FAB A:ICF1 4.9 48.7 1.0
FAA A:ICF1 4.9 46.6 1.0
NZ A:LYS287 4.9 27.2 1.0

Fluorine binding site 4 out of 10 in 3f78

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Fluorine binding site 4 out of 10 in the Crystal Structure of Wild Type LFA1 I Domain Complexed with Isoflurane


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Wild Type LFA1 I Domain Complexed with Isoflurane within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:48.7
occ:1.00
 FAB A:ICF1 0.0 48.7 1.0
CAH A:ICF1 1.3 48.2 1.0
FAA A:ICF1 2.2 46.6 1.0
OAG A:ICF1 2.3 48.1 1.0
CAI A:ICF1 2.6 46.1 1.0
CLAF A:ICF1 3.1 51.6 1.0
OH A:TYR307 3.1 25.1 1.0
CG A:LYS305 3.1 26.4 1.0
CE A:LYS305 3.4 25.9 1.0
O A:HOH27 3.5 21.9 1.0
CE2 A:TYR257 3.6 15.6 1.0
CZ A:TYR257 3.6 16.2 1.0
CD A:LYS305 3.8 25.5 1.0
OH A:TYR257 4.0 16.6 1.0
CD2 A:TYR257 4.0 15.5 1.0
CE1 A:TYR257 4.1 15.4 1.0
CAJ A:ICF1 4.1 47.0 1.0
CA A:LEU302 4.1 26.2 1.0
CG A:LEU302 4.2 30.3 1.0
CB A:LYS305 4.2 23.0 1.0
CZ A:TYR307 4.3 22.7 1.0
CG A:TYR257 4.4 13.6 1.0
CD1 A:TYR257 4.4 14.3 1.0
CB A:LEU302 4.5 27.4 1.0
FAD A:ICF1 4.5 46.0 1.0
O A:LEU302 4.6 25.9 1.0
FAC A:ICF1 4.7 46.8 1.0
NZ A:LYS305 4.8 25.0 1.0
CD1 A:LEU302 4.9 31.3 1.0
FAE A:ICF1 4.9 44.7 1.0
C A:LEU302 4.9 26.3 1.0
CE2 A:TYR307 5.0 22.6 1.0

Fluorine binding site 5 out of 10 in 3f78

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Fluorine binding site 5 out of 10 in the Crystal Structure of Wild Type LFA1 I Domain Complexed with Isoflurane


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Wild Type LFA1 I Domain Complexed with Isoflurane within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:46.6
occ:1.00
 FAA A:ICF1 0.0 46.6 1.0
CAH A:ICF1 1.3 48.2 1.0
FAB A:ICF1 2.2 48.7 1.0
OAG A:ICF1 2.3 48.1 1.0
CAI A:ICF1 3.0 46.1 1.0
OH A:TYR307 3.2 25.1 1.0
CD1 A:ILE235 3.4 19.0 1.0
CD2 A:TYR257 3.4 15.5 1.0
CG1 A:ILE235 3.5 17.7 1.0
FAD A:ICF1 3.6 46.0 1.0
CE2 A:TYR257 3.7 15.6 1.0
O A:HOH27 3.8 21.9 1.0
CAJ A:ICF1 3.9 47.0 1.0
CG A:TYR257 4.0 13.6 1.0
CG1 A:VAL233 4.1 13.0 1.0
CD1 A:LEU132 4.3 18.0 1.0
CG A:LEU302 4.3 30.3 1.0
CZ A:TYR257 4.4 16.2 1.0
CLAF A:ICF1 4.4 51.6 1.0
CD1 A:LEU302 4.5 31.3 1.0
CZ A:TYR307 4.5 22.7 1.0
CB A:TYR257 4.5 12.9 1.0
FAC A:ICF1 4.6 46.8 1.0
CD1 A:TYR257 4.6 14.3 1.0
CE1 A:TYR257 4.8 15.4 1.0
FAE A:ICF1 4.9 44.7 1.0
CB A:ILE235 5.0 15.1 1.0

Fluorine binding site 6 out of 10 in 3f78

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Fluorine binding site 6 out of 10 in the Crystal Structure of Wild Type LFA1 I Domain Complexed with Isoflurane


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Wild Type LFA1 I Domain Complexed with Isoflurane within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2

b:49.7
occ:1.00
 FAC B:ICF2 0.0 49.7 1.0
CAJ B:ICF2 1.3 50.4 1.0
FAE B:ICF2 2.1 49.9 1.0
FAD B:ICF2 2.2 50.2 1.0
CAI B:ICF2 2.3 50.1 1.0
CLAF B:ICF2 3.0 54.3 1.0
CG B:LYS287 3.3 24.7 1.0
OAG B:ICF2 3.5 49.8 1.0
CE B:LYS287 3.6 27.0 1.0
CG1 B:ILE259 4.0 19.1 1.0
CD B:LYS287 4.0 26.1 1.0
CD1 B:TYR257 4.0 16.7 1.0
CD1 B:ILE259 4.0 21.7 1.0
CD2 B:LEU298 4.2 31.6 1.0
CD1 B:LEU298 4.3 31.8 1.0
CB B:TYR257 4.4 16.5 1.0
CB B:LYS287 4.4 20.8 1.0
CG B:TYR257 4.4 15.3 1.0
CAH B:ICF2 4.6 49.5 1.0
CE1 B:TYR257 4.8 16.5 1.0
CG B:LEU298 4.8 30.6 1.0
FAB B:ICF2 4.9 49.6 1.0
FAA B:ICF2 4.9 48.4 1.0
NZ B:LYS287 4.9 27.1 1.0

Fluorine binding site 7 out of 10 in 3f78

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Fluorine binding site 7 out of 10 in the Crystal Structure of Wild Type LFA1 I Domain Complexed with Isoflurane


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Wild Type LFA1 I Domain Complexed with Isoflurane within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2

b:50.2
occ:1.00
 FAD B:ICF2 0.0 50.2 1.0
CAJ B:ICF2 1.3 50.4 1.0
FAE B:ICF2 2.2 49.9 1.0
FAC B:ICF2 2.2 49.7 1.0
CAI B:ICF2 2.4 50.1 1.0
OAG B:ICF2 2.7 49.8 1.0
CLAF B:ICF2 3.1 54.3 1.0
CD1 B:LEU298 3.7 31.8 1.0
CD1 B:ILE259 3.8 21.7 1.0
CD1 B:LEU302 4.0 30.1 1.0
CB B:LEU298 4.0 30.5 1.0
CAH B:ICF2 4.1 49.5 1.0
CG B:LEU298 4.2 30.6 1.0
CD2 B:LEU298 4.2 31.6 1.0
CZ B:PHE153 4.3 23.2 1.0
CB B:LEU302 4.5 30.3 1.0
CG1 B:ILE259 4.5 19.1 1.0
CD1 B:ILE235 4.5 22.2 1.0
FAA B:ICF2 4.6 48.4 1.0
CG B:LEU302 4.7 30.3 1.0
FAB B:ICF2 4.7 49.6 1.0
CG2 B:ILE235 4.8 20.3 1.0
O B:LEU298 4.9 30.9 1.0

Fluorine binding site 8 out of 10 in 3f78

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Fluorine binding site 8 out of 10 in the Crystal Structure of Wild Type LFA1 I Domain Complexed with Isoflurane


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of Wild Type LFA1 I Domain Complexed with Isoflurane within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2

b:49.9
occ:1.00
 FAE B:ICF2 0.0 49.9 1.0
CAJ B:ICF2 1.3 50.4 1.0
FAC B:ICF2 2.1 49.7 1.0
FAD B:ICF2 2.2 50.2 1.0
CAI B:ICF2 2.3 50.1 1.0
OAG B:ICF2 2.7 49.8 1.0
CG2 B:ILE235 3.4 20.3 1.0
CB B:TYR257 3.6 16.5 1.0
CD1 B:ILE235 3.6 22.2 1.0
FAA B:ICF2 3.6 48.4 1.0
CG1 B:ILE235 3.7 21.2 1.0
CD1 B:ILE259 3.7 21.7 1.0
CAH B:ICF2 3.7 49.5 1.0
CLAF B:ICF2 3.9 54.3 1.0
CG B:TYR257 4.0 15.3 1.0
CG1 B:ILE259 4.0 19.1 1.0
CB B:ILE235 4.1 19.2 1.0
CD1 B:TYR257 4.3 16.7 1.0
FAB B:ICF2 4.5 49.6 1.0
CD2 B:TYR257 4.7 18.5 1.0
CA B:ILE235 4.9 19.3 1.0
CD1 B:LEU302 4.9 30.1 1.0
CA B:TYR257 5.0 16.4 1.0

Fluorine binding site 9 out of 10 in 3f78

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Fluorine binding site 9 out of 10 in the Crystal Structure of Wild Type LFA1 I Domain Complexed with Isoflurane


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of Wild Type LFA1 I Domain Complexed with Isoflurane within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2

b:49.6
occ:1.00
 FAB B:ICF2 0.0 49.6 1.0
CAH B:ICF2 1.3 49.5 1.0
FAA B:ICF2 2.2 48.4 1.0
OAG B:ICF2 2.3 49.8 1.0
CAI B:ICF2 2.6 50.1 1.0
CLAF B:ICF2 3.1 54.3 1.0
CG B:LYS305 3.2 31.4 1.0
OH B:TYR307 3.3 30.0 1.0
CE B:LYS305 3.4 29.5 1.0
O B:HOH374 3.4 27.1 1.0
CZ B:TYR257 3.8 16.9 1.0
CD B:LYS305 3.8 30.1 1.0
CE2 B:TYR257 3.8 15.6 1.0
CA B:LEU302 3.9 30.3 1.0
CAJ B:ICF2 4.1 50.4 1.0
CE1 B:TYR257 4.1 16.5 1.0
OH B:TYR257 4.1 17.6 1.0
CG B:LEU302 4.2 30.3 1.0
CD2 B:TYR257 4.2 18.5 1.0
CB B:LEU302 4.3 30.3 1.0
CB B:LYS305 4.3 30.9 1.0
O B:LEU302 4.4 30.5 1.0
CD1 B:TYR257 4.5 16.7 1.0
FAE B:ICF2 4.5 49.9 1.0
CG B:TYR257 4.5 15.3 1.0
CZ B:TYR307 4.5 28.1 1.0
C B:LEU302 4.6 30.4 1.0
FAD B:ICF2 4.7 50.2 1.0
NZ B:LYS305 4.8 27.9 1.0
N B:LEU302 4.8 30.0 1.0
FAC B:ICF2 4.9 49.7 1.0
CD1 B:LEU302 4.9 30.1 1.0
O B:GLU301 4.9 30.2 1.0

Fluorine binding site 10 out of 10 in 3f78

Go back to Fluorine Binding Sites List in 3f78
Fluorine binding site 10 out of 10 in the Crystal Structure of Wild Type LFA1 I Domain Complexed with Isoflurane


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of Wild Type LFA1 I Domain Complexed with Isoflurane within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2

b:48.4
occ:1.00
 FAA B:ICF2 0.0 48.4 1.0
CAH B:ICF2 1.3 49.5 1.0
FAB B:ICF2 2.2 49.6 1.0
OAG B:ICF2 2.3 49.8 1.0
CAI B:ICF2 3.0 50.1 1.0
CD2 B:TYR257 3.3 18.5 1.0
OH B:TYR307 3.3 30.0 1.0
CD1 B:ILE235 3.4 22.2 1.0
CG1 B:ILE235 3.5 21.2 1.0
CE2 B:TYR257 3.6 15.6 1.0
FAE B:ICF2 3.6 49.9 1.0
CG B:TYR257 3.7 15.3 1.0
O B:HOH374 3.9 27.1 1.0
CAJ B:ICF2 3.9 50.4 1.0
CZ B:TYR257 4.2 16.9 1.0
CG1 B:VAL233 4.2 18.4 1.0
CB B:TYR257 4.3 16.5 1.0
CD1 B:TYR257 4.4 16.7 1.0
CLAF B:ICF2 4.4 54.3 1.0
CD1 B:LEU132 4.5 21.6 1.0
CG B:LEU302 4.6 30.3 1.0
CE1 B:TYR257 4.6 16.5 1.0
CZ B:TYR307 4.6 28.1 1.0
FAD B:ICF2 4.6 50.2 1.0
CD1 B:LEU302 4.7 30.1 1.0
FAC B:ICF2 4.9 49.7 1.0
CB B:ILE235 4.9 19.2 1.0

Reference:

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
Page generated: Sun Dec 13 11:45:48 2020

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