Atomistry » Fluorine » PDB 4mm9-4ncg » 4msu
Atomistry »
  Fluorine »
    PDB 4mm9-4ncg »
      4msu »

Fluorine in PDB 4msu: Human Gkrp Bound to Amg-6861 and Sorbitol-6-Phosphate

Protein crystallography data

The structure of Human Gkrp Bound to Amg-6861 and Sorbitol-6-Phosphate, PDB code: 4msu was solved by K.S.Ashton, K.L.Andrews, M.C.Bryan, J.Chen, K.Chen, M.Chen, S.Chmait, M.Croghan, R.Cupples, C.Fotsch, J.Helmering, S.R.Jordan, R.J.Kurzeja, K.Michelsen, L.D.Pennington, S.F.Poon, G.Sivits, G.Van, S.L.Vonderfecht, R.C.Wahl, J.Zhang, D.J.Lloyd, C.Hale, D.J.St Jean, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.86 / 2.50
Space group P 65
Cell size a, b, c (Å), α, β, γ (°) 148.427, 148.427, 132.069, 90.00, 90.00, 120.00
R / Rfree (%) 21.2 / 27.1

Other elements in 4msu:

The structure of Human Gkrp Bound to Amg-6861 and Sorbitol-6-Phosphate also contains other interesting chemical elements:

Iodine (I) 23 atoms

Fluorine Binding Sites:

Pages:

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

Binding sites:

The binding sites of Fluorine atom in the Human Gkrp Bound to Amg-6861 and Sorbitol-6-Phosphate (pdb code 4msu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Human Gkrp Bound to Amg-6861 and Sorbitol-6-Phosphate, PDB code: 4msu:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 4msu

Go back to Fluorine Binding Sites List in 4msu
Fluorine binding site 1 out of 12 in the Human Gkrp Bound to Amg-6861 and Sorbitol-6-Phosphate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Gkrp Bound to Amg-6861 and Sorbitol-6-Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:50.4
occ:1.00
 F2 A:2EU701 0.0 50.4 1.0
C3 A:2EU701 1.3 53.1 1.0
F3 A:2EU701 2.1 49.9 1.0
F1 A:2EU701 2.2 60.1 1.0
C1 A:2EU701 2.3 48.2 1.0
F4 A:2EU701 2.4 50.0 1.0
O3 A:2EU701 2.5 52.5 1.0
C4 A:2EU701 2.8 48.9 1.0
CG A:ARG525 3.2 56.3 1.0
CB A:ARG525 3.2 58.0 1.0
NE A:ARG525 3.3 63.6 1.0
F5 A:2EU701 3.6 47.4 1.0
C7 A:2EU701 3.6 46.9 1.0
CE1 A:HIS504 3.6 54.4 1.0
NE2 A:HIS504 3.7 60.4 1.0
CD A:ARG525 3.8 56.5 1.0
F6 A:2EU701 3.9 45.2 1.0
O A:HOH801 4.0 52.0 1.0
C15 A:2EU701 4.2 51.5 1.0
CZ A:ARG525 4.3 58.7 1.0
O A:ALA521 4.3 54.2 1.0
ND1 A:HIS504 4.3 50.6 1.0
NH2 A:ARG525 4.4 54.7 1.0
CA A:MET522 4.5 50.9 1.0
CG A:MET522 4.5 50.5 1.0
CD2 A:HIS504 4.5 52.9 1.0
C14 A:2EU701 4.6 53.0 1.0
CA A:ARG525 4.7 54.2 1.0
C A:ALA521 4.7 51.1 1.0
N A:MET522 4.8 50.7 1.0
CG A:HIS504 4.8 52.0 1.0

Fluorine binding site 2 out of 12 in 4msu

Go back to Fluorine Binding Sites List in 4msu
Fluorine binding site 2 out of 12 in the Human Gkrp Bound to Amg-6861 and Sorbitol-6-Phosphate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Gkrp Bound to Amg-6861 and Sorbitol-6-Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:49.9
occ:1.00
 F3 A:2EU701 0.0 49.9 1.0
C3 A:2EU701 1.3 53.1 1.0
F2 A:2EU701 2.1 50.4 1.0
F1 A:2EU701 2.2 60.1 1.0
C1 A:2EU701 2.3 48.2 1.0
F5 A:2EU701 2.6 47.4 1.0
C4 A:2EU701 2.7 48.9 1.0
C15 A:2EU701 2.8 51.5 1.0
C7 A:2EU701 2.9 46.9 1.0
F4 A:2EU701 2.9 50.0 1.0
CE1 A:HIS504 3.1 54.4 1.0
ND1 A:HIS504 3.4 50.6 1.0
O3 A:2EU701 3.4 52.5 1.0
CG A:MET522 3.7 50.5 1.0
NE2 A:HIS504 3.9 60.4 1.0
F6 A:2EU701 4.0 45.2 1.0
C17 A:2EU701 4.2 51.6 1.0
C14 A:2EU701 4.3 53.0 1.0
CG A:HIS504 4.3 52.0 1.0
O A:HOH806 4.6 45.5 1.0
CD2 A:HIS504 4.6 52.9 1.0
CA A:MET522 4.6 50.9 1.0
CB A:MET522 4.7 48.2 1.0
N A:MET522 4.7 50.7 1.0
SD A:MET522 4.9 46.4 1.0
O A:GLU32 4.9 39.4 1.0
C A:ALA521 5.0 51.1 1.0
CB A:ALA521 5.0 40.4 1.0

Fluorine binding site 3 out of 12 in 4msu

Go back to Fluorine Binding Sites List in 4msu
Fluorine binding site 3 out of 12 in the Human Gkrp Bound to Amg-6861 and Sorbitol-6-Phosphate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Gkrp Bound to Amg-6861 and Sorbitol-6-Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:60.1
occ:1.00
 F1 A:2EU701 0.0 60.1 1.0
C3 A:2EU701 1.3 53.1 1.0
F3 A:2EU701 2.2 49.9 1.0
F2 A:2EU701 2.2 50.4 1.0
C1 A:2EU701 2.4 48.2 1.0
O3 A:2EU701 2.8 52.5 1.0
C7 A:2EU701 2.8 46.9 1.0
C A:ALA521 2.9 51.1 1.0
O A:ALA521 3.0 54.2 1.0
N A:MET522 3.0 50.7 1.0
C15 A:2EU701 3.1 51.5 1.0
CA A:MET522 3.2 50.9 1.0
O A:HOH801 3.3 52.0 1.0
CB A:ALA521 3.3 40.4 1.0
CG A:MET522 3.5 50.5 1.0
C4 A:2EU701 3.7 48.9 1.0
C14 A:2EU701 3.7 53.0 1.0
CA A:ALA521 3.7 41.7 1.0
CB A:MET522 3.9 48.2 1.0
CB A:ARG525 3.9 58.0 1.0
F4 A:2EU701 4.0 50.0 1.0
C17 A:2EU701 4.2 51.6 1.0
F5 A:2EU701 4.2 47.4 1.0
O A:ARG518 4.4 44.9 1.0
C A:MET522 4.4 48.0 1.0
CG A:ARG525 4.7 56.3 1.0
C16 A:2EU701 4.7 53.3 1.0
F6 A:2EU701 4.7 45.2 1.0
NE A:ARG525 4.8 63.6 1.0
N A:ALA521 4.9 44.1 1.0
O A:MET522 4.9 48.7 1.0
C8 A:2EU701 4.9 50.9 1.0

Fluorine binding site 4 out of 12 in 4msu

Go back to Fluorine Binding Sites List in 4msu
Fluorine binding site 4 out of 12 in the Human Gkrp Bound to Amg-6861 and Sorbitol-6-Phosphate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Gkrp Bound to Amg-6861 and Sorbitol-6-Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:47.4
occ:1.00
 F5 A:2EU701 0.0 47.4 1.0
C4 A:2EU701 1.3 48.9 1.0
F6 A:2EU701 2.2 45.2 1.0
F4 A:2EU701 2.2 50.0 1.0
C1 A:2EU701 2.4 48.2 1.0
F3 A:2EU701 2.6 49.9 1.0
O A:GLU32 2.9 39.4 1.0
C7 A:2EU701 2.9 46.9 1.0
C3 A:2EU701 3.0 53.1 1.0
C15 A:2EU701 3.1 51.5 1.0
CE1 A:HIS504 3.5 54.4 1.0
F2 A:2EU701 3.6 50.4 1.0
O3 A:2EU701 3.6 52.5 1.0
N A:SER34 3.7 48.8 1.0
C A:LYS33 3.8 51.2 1.0
C14 A:2EU701 4.0 53.0 1.0
C A:GLU32 4.0 36.4 1.0
CA A:LYS33 4.0 47.0 1.0
O A:HOH806 4.1 45.5 1.0
F1 A:2EU701 4.2 60.1 1.0
ND1 A:HIS504 4.2 50.6 1.0
C17 A:2EU701 4.3 51.6 1.0
CB A:SER255 4.4 47.1 1.0
O A:LYS33 4.4 54.2 1.0
NE2 A:HIS504 4.4 60.4 1.0
N A:LYS33 4.5 40.5 1.0
OG A:SER255 4.5 50.9 1.0
CA A:SER34 4.5 58.4 1.0
CB A:SER34 4.5 56.9 1.0
CG1 A:VAL28 4.9 50.5 1.0
C16 A:2EU701 4.9 53.3 1.0

Fluorine binding site 5 out of 12 in 4msu

Go back to Fluorine Binding Sites List in 4msu
Fluorine binding site 5 out of 12 in the Human Gkrp Bound to Amg-6861 and Sorbitol-6-Phosphate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Human Gkrp Bound to Amg-6861 and Sorbitol-6-Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:45.2
occ:1.00
 F6 A:2EU701 0.0 45.2 1.0
C4 A:2EU701 1.3 48.9 1.0
F4 A:2EU701 2.1 50.0 1.0
F5 A:2EU701 2.2 47.4 1.0
C1 A:2EU701 2.4 48.2 1.0
O3 A:2EU701 2.8 52.5 1.0
C7 A:2EU701 3.0 46.9 1.0
NH2 A:ARG525 3.4 54.7 1.0
C14 A:2EU701 3.4 53.0 1.0
C3 A:2EU701 3.6 53.1 1.0
CG1 A:VAL28 3.8 50.5 1.0
F2 A:2EU701 3.9 50.4 1.0
C15 A:2EU701 4.0 51.5 1.0
N A:SER34 4.0 48.8 1.0
F3 A:2EU701 4.0 49.9 1.0
CA A:LYS33 4.1 47.0 1.0
O A:GLU32 4.1 39.4 1.0
CG2 A:VAL28 4.1 49.3 1.0
CZ A:ARG525 4.3 58.7 1.0
C A:LYS33 4.4 51.2 1.0
NE A:ARG525 4.4 63.6 1.0
CB A:VAL28 4.5 54.1 1.0
C16 A:2EU701 4.6 53.3 1.0
F1 A:2EU701 4.7 60.1 1.0
C A:GLU32 4.8 36.4 1.0
CB A:SER34 4.8 56.9 1.0
N A:LYS33 4.9 40.5 1.0
CB A:LYS33 4.9 47.4 1.0
OE2 A:GLU25 4.9 80.2 1.0
CE1 A:HIS504 5.0 54.4 1.0
C17 A:2EU701 5.0 51.6 1.0

Fluorine binding site 6 out of 12 in 4msu

Go back to Fluorine Binding Sites List in 4msu
Fluorine binding site 6 out of 12 in the Human Gkrp Bound to Amg-6861 and Sorbitol-6-Phosphate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Human Gkrp Bound to Amg-6861 and Sorbitol-6-Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F701

b:50.0
occ:1.00
 F4 A:2EU701 0.0 50.0 1.0
C4 A:2EU701 1.3 48.9 1.0
F6 A:2EU701 2.1 45.2 1.0
F5 A:2EU701 2.2 47.4 1.0
C1 A:2EU701 2.3 48.2 1.0
F2 A:2EU701 2.4 50.4 1.0
C3 A:2EU701 2.7 53.1 1.0
O3 A:2EU701 2.7 52.5 1.0
F3 A:2EU701 2.9 49.9 1.0
CE1 A:HIS504 3.3 54.4 1.0
NE A:ARG525 3.4 63.6 1.0
NH2 A:ARG525 3.6 54.7 1.0
C7 A:2EU701 3.6 46.9 1.0
NE2 A:HIS504 3.6 60.4 1.0
CZ A:ARG525 3.8 58.7 1.0
F1 A:2EU701 4.0 60.1 1.0
CB A:SER34 4.1 56.9 1.0
N A:SER34 4.3 48.8 1.0
C15 A:2EU701 4.4 51.5 1.0
ND1 A:HIS504 4.4 50.6 1.0
CD A:ARG525 4.4 56.5 1.0
C14 A:2EU701 4.5 53.0 1.0
CG A:ARG525 4.5 56.3 1.0
CA A:SER34 4.8 58.4 1.0
CD2 A:HIS504 4.9 52.9 1.0
NH1 A:ARG525 4.9 60.7 1.0
O A:GLU32 5.0 39.4 1.0

Fluorine binding site 7 out of 12 in 4msu

Go back to Fluorine Binding Sites List in 4msu
Fluorine binding site 7 out of 12 in the Human Gkrp Bound to Amg-6861 and Sorbitol-6-Phosphate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Human Gkrp Bound to Amg-6861 and Sorbitol-6-Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F701

b:48.3
occ:1.00
 F2 B:2EU701 0.0 48.3 1.0
C3 B:2EU701 1.3 49.8 1.0
F1 B:2EU701 2.1 58.9 1.0
F3 B:2EU701 2.2 49.5 1.0
C1 B:2EU701 2.3 45.9 1.0
O3 B:2EU701 2.5 48.2 1.0
F4 B:2EU701 2.6 57.8 1.0
C4 B:2EU701 2.9 51.9 1.0
CB B:ARG525 3.0 59.8 1.0
CG B:ARG525 3.2 62.2 1.0
NE B:ARG525 3.3 60.5 1.0
F5 B:2EU701 3.4 49.4 1.0
C7 B:2EU701 3.6 48.1 1.0
CE1 B:HIS504 3.7 47.0 1.0
NE2 B:HIS504 3.8 55.5 1.0
O B:HOH801 3.8 53.3 1.0
CD B:ARG525 3.9 59.9 1.0
F6 B:2EU701 4.1 54.9 1.0
O B:ALA521 4.2 54.2 1.0
CZ B:ARG525 4.3 60.3 1.0
C15 B:2EU701 4.4 47.9 1.0
ND1 B:HIS504 4.4 45.7 1.0
NH2 B:ARG525 4.5 55.2 1.0
CD2 B:HIS504 4.5 48.0 1.0
CA B:ARG525 4.5 62.5 1.0
C14 B:2EU701 4.5 47.4 1.0
CA B:MET522 4.6 52.8 1.0
CG B:MET522 4.6 47.7 1.0
C B:ALA521 4.8 53.6 1.0
CG B:HIS504 4.8 49.4 1.0
N B:ARG525 5.0 62.4 1.0

Fluorine binding site 8 out of 12 in 4msu

Go back to Fluorine Binding Sites List in 4msu
Fluorine binding site 8 out of 12 in the Human Gkrp Bound to Amg-6861 and Sorbitol-6-Phosphate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Human Gkrp Bound to Amg-6861 and Sorbitol-6-Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F701

b:49.5
occ:1.00
 F3 B:2EU701 0.0 49.5 1.0
C3 B:2EU701 1.3 49.8 1.0
F2 B:2EU701 2.2 48.3 1.0
F1 B:2EU701 2.2 58.9 1.0
C1 B:2EU701 2.3 45.9 1.0
F5 B:2EU701 2.4 49.4 1.0
C4 B:2EU701 2.7 51.9 1.0
CE1 B:HIS504 2.9 47.0 1.0
C7 B:2EU701 3.0 48.1 1.0
C15 B:2EU701 3.0 47.9 1.0
ND1 B:HIS504 3.1 45.7 1.0
F4 B:2EU701 3.2 57.8 1.0
O3 B:2EU701 3.4 48.2 1.0
NE2 B:HIS504 3.7 55.5 1.0
CG B:MET522 3.8 47.7 1.0
CG B:HIS504 4.0 49.4 1.0
F6 B:2EU701 4.0 54.9 1.0
CD2 B:HIS504 4.3 48.0 1.0
C14 B:2EU701 4.3 47.4 1.0
O B:HOH823 4.3 49.5 1.0
C17 B:2EU701 4.3 48.7 1.0
SD B:MET522 4.7 44.8 1.0
CA B:MET522 4.8 52.8 1.0
CB B:MET522 4.9 45.2 1.0
CB B:HIS504 4.9 48.8 1.0

Fluorine binding site 9 out of 12 in 4msu

Go back to Fluorine Binding Sites List in 4msu
Fluorine binding site 9 out of 12 in the Human Gkrp Bound to Amg-6861 and Sorbitol-6-Phosphate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Human Gkrp Bound to Amg-6861 and Sorbitol-6-Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F701

b:58.9
occ:1.00
 F1 B:2EU701 0.0 58.9 1.0
C3 B:2EU701 1.3 49.8 1.0
F2 B:2EU701 2.1 48.3 1.0
F3 B:2EU701 2.2 49.5 1.0
C1 B:2EU701 2.4 45.9 1.0
C7 B:2EU701 2.8 48.1 1.0
O3 B:2EU701 2.8 48.2 1.0
O B:ALA521 3.0 54.2 1.0
C B:ALA521 3.0 53.6 1.0
N B:MET522 3.2 51.6 1.0
O B:HOH801 3.3 53.3 1.0
C15 B:2EU701 3.3 47.9 1.0
CA B:MET522 3.3 52.8 1.0
CB B:ALA521 3.4 43.1 1.0
CG B:MET522 3.5 47.7 1.0
C14 B:2EU701 3.6 47.4 1.0
C4 B:2EU701 3.7 51.9 1.0
CA B:ALA521 3.8 46.0 1.0
CB B:ARG525 4.0 59.8 1.0
CB B:MET522 4.0 45.2 1.0
F5 B:2EU701 4.1 49.4 1.0
F4 B:2EU701 4.1 57.8 1.0
C17 B:2EU701 4.4 48.7 1.0
O B:ARG518 4.5 47.1 1.0
C16 B:2EU701 4.6 49.7 1.0
C B:MET522 4.6 48.1 1.0
F6 B:2EU701 4.8 54.9 1.0
CG B:ARG525 4.8 62.2 1.0
N B:ARG525 4.9 62.4 1.0
CE1 B:HIS504 4.9 47.0 1.0
C8 B:2EU701 5.0 48.9 1.0
N B:ALA521 5.0 45.6 1.0
NE B:ARG525 5.0 60.5 1.0

Fluorine binding site 10 out of 12 in 4msu

Go back to Fluorine Binding Sites List in 4msu
Fluorine binding site 10 out of 12 in the Human Gkrp Bound to Amg-6861 and Sorbitol-6-Phosphate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Human Gkrp Bound to Amg-6861 and Sorbitol-6-Phosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F701

b:49.4
occ:1.00
 F5 B:2EU701 0.0 49.4 1.0
C4 B:2EU701 1.3 51.9 1.0
F4 B:2EU701 2.1 57.8 1.0
F6 B:2EU701 2.2 54.9 1.0
C1 B:2EU701 2.4 45.9 1.0
F3 B:2EU701 2.4 49.5 1.0
C3 B:2EU701 2.9 49.8 1.0
CE1 B:HIS504 3.0 47.0 1.0
C7 B:2EU701 3.0 48.1 1.0
C15 B:2EU701 3.1 47.9 1.0
O B:GLU32 3.2 51.2 1.0
F2 B:2EU701 3.4 48.3 1.0
O3 B:2EU701 3.5 48.2 1.0
N B:SER34 3.7 57.8 1.0
ND1 B:HIS504 3.8 45.7 1.0
C B:LYS33 3.9 55.4 1.0
NE2 B:HIS504 4.0 55.5 1.0
O B:HOH823 4.0 49.5 1.0
F1 B:2EU701 4.1 58.9 1.0
C14 B:2EU701 4.2 47.4 1.0
CA B:LYS33 4.2 51.5 1.0
C B:GLU32 4.3 47.0 1.0
CB B:SER34 4.3 62.0 1.0
C17 B:2EU701 4.3 48.7 1.0
CB B:SER255 4.4 49.1 1.0
OG B:SER255 4.4 55.0 1.0
CA B:SER34 4.4 57.4 1.0
O B:LYS33 4.5 52.2 1.0
O B:HOH802 4.5 47.5 1.0
N B:LYS33 4.8 46.0 1.0
CG B:HIS504 5.0 49.4 1.0

Reference:

K.S.Ashton, K.L.Andrews, M.C.Bryan, J.Chen, K.Chen, M.Chen, S.Chmait, M.Croghan, R.Cupples, C.Fotsch, J.Helmering, S.R.Jordan, R.J.Kurzeja, K.Michelsen, L.D.Pennington, S.F.Poon, G.Sivits, G.Van, S.L.Vonderfecht, R.C.Wahl, J.Zhang, D.J.Lloyd, C.Hale, D.J.St Jean. Small Molecule Disruptors of the Glucokinase-Glucokinase Regulatory Protein Interaction: 1. Discovery of A Novel Tool Compound For in Vivo Proof-of-Concept. J.Med.Chem. V. 57 309 2014.
ISSN: ISSN 0022-2623
PubMed: 24405172
DOI: 10.1021/JM4016735
Page generated: Thu Aug 1 04:01:42 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy