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Fluorine in PDB 1br4: Smooth Muscle Myosin Motor Domain-Essential Light Chain Complex with Mgadp.BEF3 Bound at the Active Site

Enzymatic activity of Smooth Muscle Myosin Motor Domain-Essential Light Chain Complex with Mgadp.BEF3 Bound at the Active Site

All present enzymatic activity of Smooth Muscle Myosin Motor Domain-Essential Light Chain Complex with Mgadp.BEF3 Bound at the Active Site:
3.6.1.32;

Protein crystallography data

The structure of Smooth Muscle Myosin Motor Domain-Essential Light Chain Complex with Mgadp.BEF3 Bound at the Active Site, PDB code: 1br4 was solved by R.Dominguez, K.M.Trybus, C.Cohen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 3.62
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 95.320, 144.660, 147.290, 111.21, 106.10, 92.58
R / Rfree (%) 27.7 / 35.2

Other elements in 1br4:

The structure of Smooth Muscle Myosin Motor Domain-Essential Light Chain Complex with Mgadp.BEF3 Bound at the Active Site also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Smooth Muscle Myosin Motor Domain-Essential Light Chain Complex with Mgadp.BEF3 Bound at the Active Site (pdb code 1br4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Smooth Muscle Myosin Motor Domain-Essential Light Chain Complex with Mgadp.BEF3 Bound at the Active Site, PDB code: 1br4:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 1br4

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Fluorine binding site 1 out of 12 in the Smooth Muscle Myosin Motor Domain-Essential Light Chain Complex with Mgadp.BEF3 Bound at the Active Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Smooth Muscle Myosin Motor Domain-Essential Light Chain Complex with Mgadp.BEF3 Bound at the Active Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F999

b:25.0
occ:1.00
 F1 A:BEF999 0.0 25.0 1.0
BE A:BEF999 1.6 25.0 1.0
F3 A:BEF999 2.5 25.0 1.0
O3B A:ADP998 2.5 25.0 1.0
F2 A:BEF999 2.6 25.0 1.0
NZ A:LYS183 3.0 2.0 1.0
CE A:LYS183 3.1 2.0 1.0
N A:GLY468 3.1 46.6 1.0
CA A:SER179 3.2 28.8 1.0
CA A:GLY468 3.5 46.6 1.0
PB A:ADP998 3.6 25.0 1.0
CB A:SER179 3.7 2.0 1.0
N A:SER179 3.9 28.8 1.0
N A:GLY180 3.9 2.0 1.0
O1B A:ADP998 4.0 25.0 1.0
O2B A:ADP998 4.0 25.0 1.0
OG A:SER179 4.1 2.0 1.0
MG A:MG997 4.1 25.0 1.0
C A:SER179 4.2 28.8 1.0
C A:ALA467 4.2 2.0 1.0
O A:GLU178 4.3 2.0 1.0
C A:GLU178 4.3 2.0 1.0
CA A:ALA467 4.5 2.0 1.0
C A:GLY468 4.5 46.6 1.0
CD A:LYS183 4.6 2.0 1.0
O A:GLY468 4.6 2.0 1.0

Fluorine binding site 2 out of 12 in 1br4

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Fluorine binding site 2 out of 12 in the Smooth Muscle Myosin Motor Domain-Essential Light Chain Complex with Mgadp.BEF3 Bound at the Active Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Smooth Muscle Myosin Motor Domain-Essential Light Chain Complex with Mgadp.BEF3 Bound at the Active Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F999

b:25.0
occ:1.00
 F2 A:BEF999 0.0 25.0 1.0
BE A:BEF999 1.5 25.0 1.0
F3 A:BEF999 2.5 25.0 1.0
O3B A:ADP998 2.5 25.0 1.0
F1 A:BEF999 2.6 25.0 1.0
ND2 A:ASN242 2.9 29.1 1.0
OG A:SER179 2.9 2.0 1.0
OG A:SER245 3.2 2.0 1.0
N A:GLY180 3.4 2.0 1.0
CB A:SER179 3.5 2.0 1.0
CA A:SER179 3.6 28.8 1.0
CG A:ASN242 3.6 29.1 1.0
C A:SER179 3.9 28.8 1.0
PB A:ADP998 4.0 25.0 1.0
CB A:SER245 4.1 2.0 1.0
CB A:ASN242 4.1 29.1 1.0
CA A:GLY180 4.3 2.0 1.0
OD1 A:ASN242 4.4 29.1 1.0
CA A:SER245 4.4 86.9 1.0
O2B A:ADP998 4.5 25.0 1.0
MG A:MG997 4.5 25.0 1.0
O A:HOH995 4.5 25.0 1.0
N A:SER246 4.6 2.1 1.0
O3A A:ADP998 4.8 25.0 1.0
O A:LYS241 4.9 74.9 1.0
N A:SER179 4.9 28.8 1.0
O A:SER179 5.0 2.0 1.0
O1B A:ADP998 5.0 25.0 1.0
C A:SER245 5.0 86.9 1.0

Fluorine binding site 3 out of 12 in 1br4

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Fluorine binding site 3 out of 12 in the Smooth Muscle Myosin Motor Domain-Essential Light Chain Complex with Mgadp.BEF3 Bound at the Active Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Smooth Muscle Myosin Motor Domain-Essential Light Chain Complex with Mgadp.BEF3 Bound at the Active Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F999

b:25.0
occ:1.00
 F3 A:BEF999 0.0 25.0 1.0
BE A:BEF999 1.5 25.0 1.0
MG A:MG997 2.1 25.0 1.0
F1 A:BEF999 2.5 25.0 1.0
O3B A:ADP998 2.5 25.0 1.0
F2 A:BEF999 2.5 25.0 1.0
O2B A:ADP998 2.8 25.0 1.0
O A:HOH995 2.8 25.0 1.0
PB A:ADP998 3.2 25.0 1.0
CB A:SER246 3.5 70.0 1.0
N A:SER246 3.6 2.1 1.0
OG A:SER246 4.0 70.0 1.0
CA A:SER246 4.1 2.1 1.0
O A:SER246 4.2 70.0 1.0
OG A:SER245 4.3 2.0 1.0
ND2 A:ASN242 4.3 29.1 1.0
O1B A:ADP998 4.3 25.0 1.0
O3A A:ADP998 4.4 25.0 1.0
OG1 A:THR184 4.4 55.3 1.0
CE A:LYS183 4.5 2.0 1.0
O2A A:ADP998 4.6 25.0 1.0
C A:SER246 4.6 2.1 1.0
C A:SER245 4.7 86.9 1.0
CA A:SER245 4.7 86.9 1.0
CG A:ASN242 5.0 29.1 1.0

Fluorine binding site 4 out of 12 in 1br4

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Fluorine binding site 4 out of 12 in the Smooth Muscle Myosin Motor Domain-Essential Light Chain Complex with Mgadp.BEF3 Bound at the Active Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Smooth Muscle Myosin Motor Domain-Essential Light Chain Complex with Mgadp.BEF3 Bound at the Active Site within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F999

b:25.0
occ:1.00
 F1 C:BEF999 0.0 25.0 1.0
BE C:BEF999 1.6 25.0 1.0
F3 C:BEF999 2.5 25.0 1.0
O3B C:ADP998 2.5 25.0 1.0
F2 C:BEF999 2.6 25.0 1.0
NZ C:LYS183 3.0 8.6 1.0
CE C:LYS183 3.1 8.6 1.0
CA C:SER179 3.1 2.0 1.0
N C:GLY468 3.2 0.0 1.0
CA C:GLY468 3.6 0.0 1.0
PB C:ADP998 3.6 25.0 1.0
CB C:SER179 3.7 83.7 1.0
N C:GLY180 3.8 4.9 1.0
N C:SER179 3.9 2.0 1.0
O1B C:ADP998 4.0 25.0 1.0
O2B C:ADP998 4.0 25.0 1.0
OG C:SER179 4.1 83.7 1.0
C C:SER179 4.1 2.0 1.0
MG C:MG997 4.1 25.0 1.0
O C:GLU178 4.2 12.4 1.0
C C:ALA467 4.3 2.0 1.0
C C:GLU178 4.3 2.0 1.0
C C:GLY468 4.6 0.0 1.0
CA C:ALA467 4.6 2.0 1.0
CD C:LYS183 4.6 8.6 1.0
O C:GLY468 4.7 2.0 1.0
ND2 C:ASN242 5.0 82.6 1.0

Fluorine binding site 5 out of 12 in 1br4

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Fluorine binding site 5 out of 12 in the Smooth Muscle Myosin Motor Domain-Essential Light Chain Complex with Mgadp.BEF3 Bound at the Active Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Smooth Muscle Myosin Motor Domain-Essential Light Chain Complex with Mgadp.BEF3 Bound at the Active Site within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F999

b:25.0
occ:1.00
 F2 C:BEF999 0.0 25.0 1.0
BE C:BEF999 1.5 25.0 1.0
F3 C:BEF999 2.5 25.0 1.0
O3B C:ADP998 2.5 25.0 1.0
F1 C:BEF999 2.6 25.0 1.0
ND2 C:ASN242 2.8 82.6 1.0
OG C:SER179 3.0 83.7 1.0
OG C:SER245 3.3 14.5 1.0
N C:GLY180 3.3 4.9 1.0
CB C:SER179 3.6 83.7 1.0
CG C:ASN242 3.6 82.6 1.0
CA C:SER179 3.6 2.0 1.0
C C:SER179 3.8 2.0 1.0
PB C:ADP998 4.0 25.0 1.0
CB C:ASN242 4.1 82.6 1.0
CB C:SER245 4.1 14.5 1.0
CA C:GLY180 4.2 4.9 1.0
OD1 C:ASN242 4.4 82.6 1.0
CA C:SER245 4.4 49.4 1.0
O2B C:ADP998 4.5 25.0 1.0
MG C:MG997 4.5 25.0 1.0
O C:HOH995 4.5 25.0 1.0
N C:SER246 4.6 2.5 1.0
O3A C:ADP998 4.8 25.0 1.0
O C:LYS241 4.8 99.9 1.0
O C:SER179 4.9 83.7 1.0
N C:SER179 4.9 2.0 1.0
O1B C:ADP998 5.0 25.0 1.0

Fluorine binding site 6 out of 12 in 1br4

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Fluorine binding site 6 out of 12 in the Smooth Muscle Myosin Motor Domain-Essential Light Chain Complex with Mgadp.BEF3 Bound at the Active Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Smooth Muscle Myosin Motor Domain-Essential Light Chain Complex with Mgadp.BEF3 Bound at the Active Site within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F999

b:25.0
occ:1.00
 F3 C:BEF999 0.0 25.0 1.0
BE C:BEF999 1.5 25.0 1.0
MG C:MG997 2.1 25.0 1.0
F1 C:BEF999 2.5 25.0 1.0
O3B C:ADP998 2.5 25.0 1.0
F2 C:BEF999 2.5 25.0 1.0
O2B C:ADP998 2.8 25.0 1.0
O C:HOH995 2.8 25.0 1.0
PB C:ADP998 3.2 25.0 1.0
CB C:SER246 3.6 27.2 1.0
N C:SER246 3.7 2.5 1.0
OG C:SER246 4.1 27.2 1.0
CA C:SER246 4.2 2.5 1.0
ND2 C:ASN242 4.2 82.6 1.0
OG C:SER245 4.3 14.5 1.0
O C:SER246 4.3 27.2 1.0
O1B C:ADP998 4.3 25.0 1.0
OG1 C:THR184 4.4 2.0 1.0
O3A C:ADP998 4.4 25.0 1.0
CE C:LYS183 4.5 8.6 1.0
O2A C:ADP998 4.6 25.0 1.0
C C:SER245 4.7 49.4 1.0
CA C:SER245 4.7 49.4 1.0
C C:SER246 4.7 2.5 1.0
CG C:ASN242 4.9 82.6 1.0
N C:GLY180 5.0 4.9 1.0
CB C:LYS183 5.0 8.6 1.0

Fluorine binding site 7 out of 12 in 1br4

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Fluorine binding site 7 out of 12 in the Smooth Muscle Myosin Motor Domain-Essential Light Chain Complex with Mgadp.BEF3 Bound at the Active Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Smooth Muscle Myosin Motor Domain-Essential Light Chain Complex with Mgadp.BEF3 Bound at the Active Site within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F999

b:25.0
occ:1.00
 F1 E:BEF999 0.0 25.0 1.0
BE E:BEF999 1.6 25.0 1.0
F3 E:BEF999 2.5 25.0 1.0
O3B E:ADP998 2.5 25.0 1.0
F2 E:BEF999 2.6 25.0 1.0
NZ E:LYS183 3.0 2.0 1.0
CE E:LYS183 3.1 2.0 1.0
CA E:SER179 3.1 2.0 1.0
N E:GLY468 3.2 85.8 1.0
CA E:GLY468 3.6 85.8 1.0
PB E:ADP998 3.6 25.0 1.0
CB E:SER179 3.7 70.5 1.0
N E:GLY180 3.8 40.5 1.0
N E:SER179 3.9 2.0 1.0
O1B E:ADP998 4.0 25.0 1.0
O2B E:ADP998 4.0 25.0 1.0
C E:SER179 4.0 2.0 1.0
OG E:SER179 4.0 70.5 1.0
MG E:MG997 4.1 25.0 1.0
O E:GLU178 4.3 32.0 1.0
C E:GLU178 4.3 2.0 1.0
C E:ALA467 4.3 32.2 1.0
C E:GLY468 4.6 85.8 1.0
CD E:LYS183 4.6 2.0 1.0
CA E:ALA467 4.6 32.2 1.0
O E:GLY468 4.7 2.0 1.0
ND2 E:ASN242 5.0 6.2 1.0

Fluorine binding site 8 out of 12 in 1br4

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Fluorine binding site 8 out of 12 in the Smooth Muscle Myosin Motor Domain-Essential Light Chain Complex with Mgadp.BEF3 Bound at the Active Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Smooth Muscle Myosin Motor Domain-Essential Light Chain Complex with Mgadp.BEF3 Bound at the Active Site within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F999

b:25.0
occ:1.00
 F2 E:BEF999 0.0 25.0 1.0
BE E:BEF999 1.5 25.0 1.0
F3 E:BEF999 2.5 25.0 1.0
O3B E:ADP998 2.5 25.0 1.0
F1 E:BEF999 2.6 25.0 1.0
ND2 E:ASN242 2.8 6.2 1.0
OG E:SER179 3.0 70.5 1.0
OG E:SER245 3.3 2.0 1.0
N E:GLY180 3.3 40.5 1.0
CG E:ASN242 3.6 6.2 1.0
CA E:SER179 3.6 2.0 1.0
CB E:SER179 3.6 70.5 1.0
C E:SER179 3.8 2.0 1.0
PB E:ADP998 4.0 25.0 1.0
CB E:ASN242 4.1 6.2 1.0
CB E:SER245 4.1 2.0 1.0
CA E:GLY180 4.2 40.5 1.0
OD1 E:ASN242 4.3 6.2 1.0
CA E:SER245 4.4 0.0 1.0
O2B E:ADP998 4.5 25.0 1.0
MG E:MG997 4.5 25.0 1.0
O E:HOH995 4.5 25.0 1.0
N E:SER246 4.6 2.0 1.0
O3A E:ADP998 4.8 25.0 1.0
O E:LYS241 4.8 40.8 1.0
O E:SER179 4.9 70.5 1.0
N E:SER179 4.9 2.0 1.0
O1B E:ADP998 5.0 25.0 1.0

Fluorine binding site 9 out of 12 in 1br4

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Fluorine binding site 9 out of 12 in the Smooth Muscle Myosin Motor Domain-Essential Light Chain Complex with Mgadp.BEF3 Bound at the Active Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Smooth Muscle Myosin Motor Domain-Essential Light Chain Complex with Mgadp.BEF3 Bound at the Active Site within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F999

b:25.0
occ:1.00
 F3 E:BEF999 0.0 25.0 1.0
BE E:BEF999 1.5 25.0 1.0
MG E:MG997 2.1 25.0 1.0
F1 E:BEF999 2.5 25.0 1.0
O3B E:ADP998 2.5 25.0 1.0
F2 E:BEF999 2.5 25.0 1.0
O2B E:ADP998 2.8 25.0 1.0
O E:HOH995 2.8 25.0 1.0
PB E:ADP998 3.2 25.0 1.0
CB E:SER246 3.6 25.7 1.0
N E:SER246 3.7 2.0 1.0
OG E:SER246 4.1 25.7 1.0
CA E:SER246 4.2 2.0 1.0
ND2 E:ASN242 4.2 6.2 1.0
OG E:SER245 4.3 2.0 1.0
O E:SER246 4.3 25.7 1.0
O1B E:ADP998 4.3 25.0 1.0
OG1 E:THR184 4.4 50.5 1.0
O3A E:ADP998 4.4 25.0 1.0
CE E:LYS183 4.5 2.0 1.0
O2A E:ADP998 4.6 25.0 1.0
C E:SER245 4.7 0.0 1.0
CA E:SER245 4.7 0.0 1.0
C E:SER246 4.7 2.0 1.0
CG E:ASN242 4.9 6.2 1.0
N E:GLY180 5.0 40.5 1.0
NZ E:LYS183 5.0 2.0 1.0
CB E:LYS183 5.0 2.0 1.0

Fluorine binding site 10 out of 12 in 1br4

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Fluorine binding site 10 out of 12 in the Smooth Muscle Myosin Motor Domain-Essential Light Chain Complex with Mgadp.BEF3 Bound at the Active Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Smooth Muscle Myosin Motor Domain-Essential Light Chain Complex with Mgadp.BEF3 Bound at the Active Site within 5.0Å range:
probe atom residue distance (Å) B Occ
G:F999

b:25.0
occ:1.00
 F1 G:BEF999 0.0 25.0 1.0
BE G:BEF999 1.6 25.0 1.0
F3 G:BEF999 2.5 25.0 1.0
O3B G:ADP998 2.5 25.0 1.0
F2 G:BEF999 2.6 25.0 1.0
NZ G:LYS183 3.0 2.0 1.0
CE G:LYS183 3.1 2.0 1.0
CA G:SER179 3.1 83.7 1.0
N G:GLY468 3.2 7.0 1.0
CA G:GLY468 3.6 7.0 1.0
PB G:ADP998 3.6 25.0 1.0
CB G:SER179 3.7 28.1 1.0
N G:GLY180 3.8 14.2 1.0
N G:SER179 3.9 83.7 1.0
O1B G:ADP998 4.0 25.0 1.0
O2B G:ADP998 4.0 25.0 1.0
OG G:SER179 4.1 28.1 1.0
C G:SER179 4.1 83.7 1.0
MG G:MG997 4.1 25.0 1.0
O G:GLU178 4.2 2.0 1.0
C G:GLU178 4.3 6.1 1.0
C G:ALA467 4.3 3.5 1.0
C G:GLY468 4.5 7.0 1.0
CA G:ALA467 4.6 3.5 1.0
CD G:LYS183 4.6 2.0 1.0
O G:GLY468 4.7 2.0 1.0
ND2 G:ASN242 5.0 96.3 1.0

Reference:

R.Dominguez, Y.Freyzon, K.M.Trybus, C.Cohen. Crystal Structure of A Vertebrate Smooth Muscle Myosin Motor Domain and Its Complex with the Essential Light Chain: Visualization of the Pre-Power Stroke State. Cell(Cambridge,Mass.) V. 94 559 1998.
ISSN: ISSN 0092-8674
PubMed: 9741621
DOI: 10.1016/S0092-8674(00)81598-6
Page generated: Wed Jul 31 10:53:08 2024

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