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Fluorine in PDB 4a98: X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromoflurazepam

Protein crystallography data

The structure of X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromoflurazepam, PDB code: 4a98 was solved by R.Spurny, M.Brams, H.Nury, P.Legrand, C.Ulens, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.47 / 3.61
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 106.400, 268.200, 111.400, 90.00, 108.10, 90.00
R / Rfree (%) 23.06 / 24.54

Other elements in 4a98:

The structure of X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromoflurazepam also contains other interesting chemical elements:

Bromine (Br) 10 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromoflurazepam (pdb code 4a98). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 10 binding sites of Fluorine where determined in the X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromoflurazepam, PDB code: 4a98:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 10 in 4a98

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Fluorine binding site 1 out of 10 in the X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromoflurazepam


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromoflurazepam within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1318

b:77.0
occ:0.80
 FAA A:BFZ1318 0.0 77.0 0.8
CAD A:BFZ1318 1.4 0.1 0.8
CAE A:BFZ1318 2.4 0.1 0.8
CAC A:BFZ1318 2.4 64.7 0.8
CAU A:BFZ1318 2.7 0.1 0.8
CAF A:BFZ1318 2.8 88.0 0.8
CAM A:BFZ1318 3.2 0.1 0.8
CAL A:BFZ1318 3.7 47.6 0.8
CAJ A:BFZ1318 3.7 99.1 0.8
N A:BFZ1318 3.7 0.7 0.8
CE1 E:TYR38 3.8 0.8 1.0
CAY A:BFZ1318 3.8 0.4 0.8
CD1 E:TYR38 3.9 0.0 1.0
CZ E:TYR38 4.0 0.8 1.0
CAK A:BFZ1318 4.2 93.1 0.8
CG E:TYR38 4.2 0.8 1.0
CE2 E:TYR38 4.3 0.7 1.0
BR A:BFZ1318 4.3 0.7 0.8
CD2 E:TYR38 4.3 0.1 1.0
CE1 A:TYR175 4.6 0.3 1.0
OH E:TYR38 4.6 0.7 1.0
CAN A:BFZ1318 4.6 0.2 0.8
CZ A:TYR175 4.7 0.8 1.0
OH A:TYR175 4.8 0.3 1.0
CA A:BFZ1318 4.9 0.0 0.8
CB E:TYR38 4.9 0.5 1.0

Fluorine binding site 2 out of 10 in 4a98

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Fluorine binding site 2 out of 10 in the X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromoflurazepam


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromoflurazepam within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1318

b:88.1
occ:0.80
 FAA B:BFZ1318 0.0 88.1 0.8
CAD B:BFZ1318 1.3 53.3 0.8
CAE B:BFZ1318 2.3 0.1 0.8
CAC B:BFZ1318 2.4 0.8 0.8
CAF B:BFZ1318 2.7 0.8 0.8
CAU B:BFZ1318 2.9 25.8 0.8
CD1 A:TYR38 3.0 1.0 1.0
CG A:TYR38 3.1 0.6 1.0
CE1 A:TYR38 3.2 0.6 1.0
CAM B:BFZ1318 3.3 0.7 0.8
N B:BFZ1318 3.4 58.6 0.8
CD2 A:TYR38 3.4 0.9 1.0
CZ A:TYR38 3.6 0.7 1.0
CAL B:BFZ1318 3.6 0.5 0.8
CAJ B:BFZ1318 3.7 40.5 0.8
CE2 A:TYR38 3.7 0.9 1.0
CB A:TYR38 3.8 0.4 1.0
CAK B:BFZ1318 4.1 73.2 0.8
CAY B:BFZ1318 4.2 0.6 0.8
OH A:TYR38 4.5 1.0 1.0
CA B:BFZ1318 4.5 0.4 0.8
CG A:PHE19 4.5 0.7 1.0
CB A:PHE19 4.6 1.0 1.0
CD1 A:PHE19 4.6 0.6 1.0
CAN B:BFZ1318 4.6 0.4 0.8

Fluorine binding site 3 out of 10 in 4a98

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Fluorine binding site 3 out of 10 in the X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromoflurazepam


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromoflurazepam within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F1318

b:32.3
occ:0.80
 FAA C:BFZ1318 0.0 32.3 0.8
CAD C:BFZ1318 1.3 0.7 0.8
CAE C:BFZ1318 2.3 0.2 0.8
CAC C:BFZ1318 2.4 0.8 0.8
CAU C:BFZ1318 2.6 0.2 0.8
CAF C:BFZ1318 2.7 0.6 0.8
CAM C:BFZ1318 3.1 0.7 0.8
N C:BFZ1318 3.4 0.3 0.8
CAL C:BFZ1318 3.6 1.0 0.8
CAJ C:BFZ1318 3.7 66.7 0.8
CD1 B:TYR38 3.8 0.8 1.0
CAY C:BFZ1318 3.8 0.1 0.8
CG B:TYR38 3.9 99.4 1.0
CE1 B:TYR38 4.1 0.7 1.0
CAK C:BFZ1318 4.1 50.5 0.8
CD2 B:TYR38 4.2 0.6 1.0
CB B:TYR38 4.3 97.6 1.0
CG B:PHE19 4.3 94.3 1.0
BR C:BFZ1318 4.4 0.9 0.8
CD1 B:PHE19 4.4 96.9 1.0
CZ B:TYR38 4.4 0.2 1.0
CA C:BFZ1318 4.5 97.5 0.8
CAN C:BFZ1318 4.5 25.3 0.8
CE2 B:TYR38 4.5 0.8 1.0
CD2 B:PHE19 4.6 98.1 1.0
CB B:PHE19 4.6 91.3 1.0
CE1 B:PHE19 4.8 99.1 1.0
CE2 B:PHE19 5.0 0.3 1.0

Fluorine binding site 4 out of 10 in 4a98

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Fluorine binding site 4 out of 10 in the X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromoflurazepam


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromoflurazepam within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F1318

b:44.2
occ:0.80
 FAA D:BFZ1318 0.0 44.2 0.8
CAD D:BFZ1318 1.4 0.5 0.8
CAE D:BFZ1318 2.3 0.3 0.8
CAC D:BFZ1318 2.5 0.0 0.8
CAF D:BFZ1318 2.6 0.3 0.8
CAU D:BFZ1318 2.7 33.7 0.8
CAM D:BFZ1318 3.1 0.5 0.8
N D:BFZ1318 3.3 48.2 0.8
CD1 C:TYR38 3.5 0.5 1.0
CE1 C:TYR38 3.5 0.7 1.0
CAL D:BFZ1318 3.6 0.5 0.8
CAJ D:BFZ1318 3.8 22.3 0.8
CG C:TYR38 3.9 0.3 1.0
CAY D:BFZ1318 4.0 0.0 0.8
CZ C:TYR38 4.0 0.8 1.0
CAK D:BFZ1318 4.2 28.1 0.8
CD2 C:TYR38 4.3 0.6 1.0
CE2 C:TYR38 4.3 0.5 1.0
CA D:BFZ1318 4.4 0.0 0.8
CAN D:BFZ1318 4.5 0.1 0.8
CB C:TYR38 4.6 98.6 1.0
CG C:PHE19 4.6 0.3 1.0
CB C:PHE19 4.7 0.8 1.0
CE1 D:TYR175 4.7 0.8 1.0
OH C:TYR38 4.7 0.8 1.0
BR D:BFZ1318 4.7 0.9 0.8
CD2 C:PHE19 4.8 0.9 1.0
CD1 C:PHE19 4.9 0.8 1.0
CZ D:TYR175 4.9 0.5 1.0

Fluorine binding site 5 out of 10 in 4a98

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Fluorine binding site 5 out of 10 in the X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromoflurazepam


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromoflurazepam within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F1318

b:30.6
occ:0.80
 FAA E:BFZ1318 0.0 30.6 0.8
CAD E:BFZ1318 1.3 0.9 0.8
CAE E:BFZ1318 2.3 0.5 0.8
CAC E:BFZ1318 2.4 63.0 0.8
CAF E:BFZ1318 2.6 0.2 0.8
CAU E:BFZ1318 2.8 65.1 0.8
CAM E:BFZ1318 3.2 0.9 0.8
N E:BFZ1318 3.2 0.3 0.8
CAL E:BFZ1318 3.6 73.4 0.8
CAJ E:BFZ1318 3.7 65.1 0.8
CG D:TYR38 3.8 96.6 1.0
CD1 D:TYR38 3.9 98.9 1.0
CD2 D:TYR38 3.9 98.6 1.0
CE1 D:TYR38 4.1 0.1 1.0
CAY E:BFZ1318 4.1 0.5 0.8
CE2 D:TYR38 4.1 0.3 1.0
CAK E:BFZ1318 4.1 39.6 0.8
CZ D:TYR38 4.2 0.3 1.0
CA E:BFZ1318 4.3 1.0 0.8
CB D:TYR38 4.3 94.0 1.0
CAN E:BFZ1318 4.5 52.9 0.8
CD1 D:PHE19 4.8 0.4 1.0
ND2 D:ASN103 4.9 0.2 1.0
BR E:BFZ1318 4.9 0.2 0.8
CG D:PHE19 4.9 100.0 1.0
OD1 D:ASN103 4.9 0.4 1.0

Fluorine binding site 6 out of 10 in 4a98

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Fluorine binding site 6 out of 10 in the X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromoflurazepam


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromoflurazepam within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F1318

b:51.1
occ:0.80
 FAA F:BFZ1318 0.0 51.1 0.8
CAD F:BFZ1318 1.4 29.1 0.8
CAE F:BFZ1318 2.3 0.8 0.8
CAC F:BFZ1318 2.4 0.0 0.8
CAF F:BFZ1318 2.6 0.8 0.8
CAU F:BFZ1318 2.8 84.1 0.8
CAM F:BFZ1318 3.2 0.3 0.8
N F:BFZ1318 3.3 0.3 0.8
CAL F:BFZ1318 3.6 0.7 0.8
CAJ F:BFZ1318 3.7 28.4 0.8
CG J:TYR38 3.8 0.6 1.0
CD1 J:TYR38 3.8 0.6 1.0
CAY F:BFZ1318 4.0 0.2 0.8
CD2 J:TYR38 4.0 0.3 1.0
CB J:TYR38 4.1 0.5 1.0
CAK F:BFZ1318 4.2 36.8 0.8
CE1 J:TYR38 4.2 0.2 1.0
CD1 J:PHE19 4.3 0.6 1.0
CA F:BFZ1318 4.4 0.7 0.8
CG J:PHE19 4.4 0.7 1.0
CE2 J:TYR38 4.4 0.5 1.0
CAN F:BFZ1318 4.5 91.4 0.8
CZ J:TYR38 4.5 0.2 1.0
CE1 J:PHE19 4.6 0.2 1.0
BR F:BFZ1318 4.7 0.1 0.8
CD2 J:PHE19 4.8 0.6 1.0
CB J:PHE19 4.8 0.5 1.0
ND2 J:ASN103 4.8 0.5 1.0
CZ J:PHE19 4.9 0.2 1.0

Fluorine binding site 7 out of 10 in 4a98

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Fluorine binding site 7 out of 10 in the X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromoflurazepam


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromoflurazepam within 5.0Å range:
probe atom residue distance (Å) B Occ
G:F1318

b:40.5
occ:0.80
 FAA G:BFZ1318 0.0 40.5 0.8
CAD G:BFZ1318 1.3 0.7 0.8
CAE G:BFZ1318 2.4 0.5 0.8
CAC G:BFZ1318 2.4 0.1 0.8
CAU G:BFZ1318 2.6 80.1 0.8
CAF G:BFZ1318 2.8 0.3 0.8
CAM G:BFZ1318 3.2 0.8 0.8
CAL G:BFZ1318 3.6 0.7 0.8
CAJ G:BFZ1318 3.7 25.7 0.8
CAY G:BFZ1318 3.7 0.3 0.8
N G:BFZ1318 3.8 0.2 0.8
CD1 F:TYR38 3.9 0.7 1.0
CE1 F:TYR38 4.0 0.7 1.0
CG F:TYR38 4.1 0.3 1.0
CAK G:BFZ1318 4.2 66.8 0.8
BR G:BFZ1318 4.2 0.0 0.8
CZ F:TYR38 4.3 0.8 1.0
CD2 F:TYR38 4.3 0.9 1.0
CE2 F:TYR38 4.5 0.5 1.0
CAN G:BFZ1318 4.6 0.9 0.8
CE1 G:TYR175 4.6 0.2 1.0
CB F:TYR38 4.7 0.8 1.0
CG F:PHE19 4.8 0.4 1.0
CZ G:TYR175 4.8 0.6 1.0
CD1 F:PHE19 4.9 1.0 1.0
CD2 F:PHE19 5.0 0.1 1.0
CA G:BFZ1318 5.0 0.4 0.8
CAZ G:BFZ1318 5.0 0.6 0.8

Fluorine binding site 8 out of 10 in 4a98

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Fluorine binding site 8 out of 10 in the X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromoflurazepam


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromoflurazepam within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F1318

b:41.9
occ:0.80
 FAA H:BFZ1318 0.0 41.9 0.8
CAD H:BFZ1318 1.3 0.0 0.8
CAE H:BFZ1318 2.3 97.3 0.8
CAC H:BFZ1318 2.4 0.2 0.8
CAF H:BFZ1318 2.6 92.7 0.8
CAU H:BFZ1318 2.8 3.0 0.8
CAM H:BFZ1318 3.2 0.0 0.8
N H:BFZ1318 3.4 19.8 0.8
CE1 G:TYR38 3.5 0.6 1.0
CAL H:BFZ1318 3.6 57.9 0.8
CAJ H:BFZ1318 3.7 90.4 0.8
CD1 G:TYR38 3.7 0.2 1.0
CZ G:TYR38 3.8 0.6 1.0
CAY H:BFZ1318 4.1 1.0 0.8
CAK H:BFZ1318 4.1 70.7 0.8
CG G:TYR38 4.1 0.1 1.0
CE2 G:TYR38 4.2 0.4 1.0
OH G:TYR38 4.3 0.8 1.0
CD2 G:TYR38 4.3 0.7 1.0
CE1 H:TYR175 4.5 0.6 1.0
CA H:BFZ1318 4.6 0.0 0.8
OH H:TYR175 4.6 0.7 1.0
CZ H:TYR175 4.6 1.0 1.0
CAN H:BFZ1318 4.6 44.5 0.8
BR H:BFZ1318 4.9 0.4 0.8
CB G:TYR38 5.0 0.7 1.0

Fluorine binding site 9 out of 10 in 4a98

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Fluorine binding site 9 out of 10 in the X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromoflurazepam


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromoflurazepam within 5.0Å range:
probe atom residue distance (Å) B Occ
I:F1318

b:94.0
occ:0.80
 FAA I:BFZ1318 0.0 94.0 0.8
CAD I:BFZ1318 1.4 0.7 0.8
CAE I:BFZ1318 2.3 0.1 0.8
CAC I:BFZ1318 2.4 98.3 0.8
CAF I:BFZ1318 2.6 0.4 0.8
CAU I:BFZ1318 2.9 43.6 0.8
N I:BFZ1318 3.2 0.5 0.8
CAM I:BFZ1318 3.2 60.8 0.8
CG H:TYR38 3.2 0.5 1.0
CD2 H:TYR38 3.2 0.4 1.0
CD1 H:TYR38 3.3 0.1 1.0
CE2 H:TYR38 3.4 0.9 1.0
CE1 H:TYR38 3.4 0.6 1.0
CZ H:TYR38 3.5 0.3 1.0
CAL I:BFZ1318 3.6 0.2 0.8
CAJ I:BFZ1318 3.7 38.4 0.8
CB H:TYR38 4.0 0.1 1.0
CAK I:BFZ1318 4.2 64.0 0.8
CAY I:BFZ1318 4.2 1.0 0.8
CA I:BFZ1318 4.3 0.0 0.8
OH H:TYR38 4.3 0.8 1.0
CAN I:BFZ1318 4.6 0.6 0.8
OD1 H:ASN103 4.8 1.0 1.0
BR I:BFZ1318 4.9 0.7 0.8

Fluorine binding site 10 out of 10 in 4a98

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Fluorine binding site 10 out of 10 in the X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromoflurazepam


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of X-Ray Structure of A Pentameric Ligand Gated Ion Channel From Erwinia Chrysanthemi (Elic) in Complex with Bromoflurazepam within 5.0Å range:
probe atom residue distance (Å) B Occ
J:F1318

b:89.4
occ:0.80
 FAA J:BFZ1318 0.0 89.4 0.8
CAD J:BFZ1318 1.3 0.2 0.8
CAE J:BFZ1318 2.4 93.2 0.8
CAC J:BFZ1318 2.4 1.0 0.8
CAU J:BFZ1318 2.8 54.3 0.8
CAF J:BFZ1318 2.9 61.6 0.8
CAM J:BFZ1318 3.3 0.5 0.8
CE1 I:TYR38 3.4 0.4 1.0
CD1 I:TYR38 3.5 99.2 1.0
CAL J:BFZ1318 3.6 0.9 0.8
CAJ J:BFZ1318 3.7 0.6 0.8
N J:BFZ1318 3.8 65.3 0.8
CZ I:TYR38 3.9 0.4 1.0
CAY J:BFZ1318 4.0 17.6 0.8
CG I:TYR38 4.1 96.7 1.0
CAK J:BFZ1318 4.2 3.0 0.8
CE1 J:TYR175 4.3 0.9 1.0
CE2 I:TYR38 4.5 0.9 1.0
OH I:TYR38 4.5 0.1 1.0
CD2 I:TYR38 4.5 98.4 1.0
BR J:BFZ1318 4.6 0.5 0.8
CZ J:TYR175 4.7 0.8 1.0
CAN J:BFZ1318 4.7 0.1 0.8
OH J:TYR175 4.7 0.8 1.0
CB I:PHE19 4.8 0.1 1.0
CG I:PHE19 4.8 0.5 1.0
CD1 J:TYR175 4.8 0.1 1.0
CB I:TYR38 4.9 94.0 1.0
CD2 I:PHE19 4.9 0.4 1.0

Reference:

R.Spurny, J.Ramerstorfer, K.Price, M.Brams, M.Ernst, H.Nury, M.Verheij, P.Legrand, D.Bertrand, S.Bertrand, D.A.Dougherty, I.J.P.De Esch, P.Corringer, W.Sieghart, S.C.R.Lummis, C.Ulens. Pentameric Ligand-Gated Ion Channel Elic Is Activated By Gaba and Modulated By Benzodiazepines. Proc.Natl.Acad.Sci.Usa V. 109 E3028 2012.
ISSN: ISSN 0027-8424
PubMed: 23035248
DOI: 10.1073/PNAS.1208208109
Page generated: Wed Jul 31 23:57:47 2024

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