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Fluorine in PDB 5aik: Human DYRK1A in Complex with Ldn-211898

Enzymatic activity of Human DYRK1A in Complex with Ldn-211898

All present enzymatic activity of Human DYRK1A in Complex with Ldn-211898:
2.7.11.1;

Protein crystallography data

The structure of Human DYRK1A in Complex with Ldn-211898, PDB code: 5aik was solved by J.M.Elkins, M.Soundararajan, J.R.C.Muniz, G.Cuny, J.Higgins, A.Edwards, C.Bountra, S.Knapp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 116.23 / 2.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 89.955, 90.891, 232.468, 90.00, 90.00, 90.00
R / Rfree (%) 22.681 / 25.222

Fluorine Binding Sites:

Pages:

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

Binding sites:

The binding sites of Fluorine atom in the Human DYRK1A in Complex with Ldn-211898 (pdb code 5aik). 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 DYRK1A in Complex with Ldn-211898, PDB code: 5aik:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 5aik

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Fluorine binding site 1 out of 12 in the Human DYRK1A in Complex with Ldn-211898


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human DYRK1A in Complex with Ldn-211898 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F900

b:36.3
occ:1.00
 FAC A:AWR900 0.0 36.3 1.0
CAX A:AWR900 1.3 36.9 1.0
FAD A:AWR900 2.1 37.6 1.0
FAE A:AWR900 2.1 38.0 1.0
CAR A:AWR900 2.3 36.8 1.0
CAV A:AWR900 3.1 36.5 1.0
CAN A:AWR900 3.1 41.6 1.0
NAO A:AWR900 3.3 36.3 1.0
NAW A:AWR900 3.4 37.4 1.0
CAM A:AWR900 3.4 47.4 1.0
CB A:ASP307 4.1 25.2 1.0
OD2 A:ASP307 4.4 26.2 1.0
CAT A:AWR900 4.4 35.4 1.0
NAB A:AWR900 4.4 60.3 1.0
CG A:ASP307 4.4 25.9 1.0
CAF A:AWR900 4.4 35.7 1.0
CG2 A:VAL306 4.6 23.2 1.0
CE2 A:PHE170 4.6 29.7 1.0
OD1 A:ASN292 4.6 22.4 1.0
CAL A:AWR900 4.7 52.8 1.0
CAU A:AWR900 4.7 34.9 1.0
CAK A:AWR900 4.8 57.0 1.0
CAH A:AWR900 4.9 36.5 1.0
CZ A:PHE170 5.0 29.6 1.0

Fluorine binding site 2 out of 12 in 5aik

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Fluorine binding site 2 out of 12 in the Human DYRK1A in Complex with Ldn-211898


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human DYRK1A in Complex with Ldn-211898 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F900

b:37.6
occ:1.00
 FAD A:AWR900 0.0 37.6 1.0
CAX A:AWR900 1.3 36.9 1.0
FAC A:AWR900 2.1 36.3 1.0
FAE A:AWR900 2.1 38.0 1.0
CAR A:AWR900 2.3 36.8 1.0
CAN A:AWR900 3.0 41.6 1.0
CAV A:AWR900 3.1 36.5 1.0
CZ A:PHE170 3.2 29.6 1.0
CE2 A:PHE170 3.3 29.7 1.0
NAO A:AWR900 3.3 36.3 1.0
NAW A:AWR900 3.3 37.4 1.0
CG2 A:VAL173 3.3 25.3 1.0
CAM A:AWR900 4.0 47.4 1.0
CE A:LYS188 4.3 24.6 1.0
CE1 A:PHE170 4.3 29.1 1.0
CAT A:AWR900 4.4 35.4 1.0
NAB A:AWR900 4.4 60.3 1.0
CD2 A:PHE170 4.5 29.7 1.0
CAF A:AWR900 4.5 35.7 1.0
NZ A:LYS188 4.7 24.4 1.0
CAU A:AWR900 4.7 34.9 1.0
CD A:LYS188 4.7 24.6 1.0
CB A:VAL173 4.7 26.0 1.0
CG A:LYS188 4.9 25.1 1.0
CAH A:AWR900 5.0 36.5 1.0

Fluorine binding site 3 out of 12 in 5aik

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Fluorine binding site 3 out of 12 in the Human DYRK1A in Complex with Ldn-211898


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human DYRK1A in Complex with Ldn-211898 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F900

b:38.0
occ:1.00
 FAE A:AWR900 0.0 38.0 1.0
CAX A:AWR900 1.3 36.9 1.0
FAD A:AWR900 2.1 37.6 1.0
FAC A:AWR900 2.1 36.3 1.0
CAR A:AWR900 2.3 36.8 1.0
NAO A:AWR900 2.5 36.3 1.0
NZ A:LYS188 3.3 24.4 1.0
CE2 A:PHE170 3.4 29.7 1.0
CG A:ASP307 3.5 25.9 1.0
CE A:LYS188 3.6 24.6 1.0
OD2 A:ASP307 3.6 26.2 1.0
CAV A:AWR900 3.7 36.5 1.0
CB A:ASP307 3.7 25.2 1.0
CZ A:PHE170 3.8 29.6 1.0
OD1 A:ASP307 3.8 26.7 1.0
CAF A:AWR900 3.9 35.7 1.0
CD2 A:PHE170 4.0 29.7 1.0
CD A:LYS188 4.4 24.6 1.0
NAW A:AWR900 4.6 37.4 1.0
CAN A:AWR900 4.6 41.6 1.0
CA A:ASP307 4.6 25.0 1.0
CE1 A:PHE170 4.7 29.1 1.0
CAT A:AWR900 4.8 35.4 1.0
CAH A:AWR900 4.9 36.5 1.0
CG A:PHE170 4.9 30.1 1.0

Fluorine binding site 4 out of 12 in 5aik

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Fluorine binding site 4 out of 12 in the Human DYRK1A in Complex with Ldn-211898


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human DYRK1A in Complex with Ldn-211898 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F900

b:37.3
occ:1.00
 FAC B:AWR900 0.0 37.3 1.0
CAX B:AWR900 1.3 38.4 1.0
FAE B:AWR900 2.1 38.6 1.0
FAD B:AWR900 2.1 40.3 1.0
CAR B:AWR900 2.3 38.0 1.0
CAN B:AWR900 2.9 42.8 1.0
CAV B:AWR900 3.0 38.2 1.0
CAM B:AWR900 3.1 47.0 1.0
NAW B:AWR900 3.2 38.9 1.0
NAO B:AWR900 3.3 36.8 1.0
CAK B:AWR900 3.9 55.1 1.0
CAL B:AWR900 4.0 51.7 1.0
CB B:ASP307 4.1 27.6 1.0
CAT B:AWR900 4.3 36.7 1.0
CAF B:AWR900 4.5 35.7 1.0
CG B:ASP307 4.5 28.0 1.0
OD2 B:ASP307 4.5 28.3 1.0
CG2 B:VAL306 4.5 29.2 1.0
CAU B:AWR900 4.5 37.1 1.0
CE2 B:PHE170 4.7 31.1 1.0
OD1 B:ASN292 4.8 28.2 1.0
CAH B:AWR900 4.9 35.7 1.0

Fluorine binding site 5 out of 12 in 5aik

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Fluorine binding site 5 out of 12 in the Human DYRK1A in Complex with Ldn-211898


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Human DYRK1A in Complex with Ldn-211898 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F900

b:40.3
occ:1.00
 FAD B:AWR900 0.0 40.3 1.0
CAX B:AWR900 1.3 38.4 1.0
FAC B:AWR900 2.1 37.3 1.0
FAE B:AWR900 2.1 38.6 1.0
CAR B:AWR900 2.3 38.0 1.0
CAN B:AWR900 3.0 42.8 1.0
CAV B:AWR900 3.1 38.2 1.0
CZ B:PHE170 3.1 31.1 1.0
CE2 B:PHE170 3.2 31.1 1.0
NAO B:AWR900 3.3 36.8 1.0
NAW B:AWR900 3.3 38.9 1.0
CG2 B:VAL173 3.5 30.8 1.0
CAM B:AWR900 4.0 47.0 1.0
CAK B:AWR900 4.0 55.1 1.0
CE B:LYS188 4.0 24.8 1.0
CE1 B:PHE170 4.2 30.2 1.0
CAT B:AWR900 4.4 36.7 1.0
NZ B:LYS188 4.4 24.9 1.0
CD2 B:PHE170 4.4 30.7 1.0
CD B:LYS188 4.4 25.0 1.0
CAF B:AWR900 4.4 35.7 1.0
CAL B:AWR900 4.6 51.7 1.0
CAU B:AWR900 4.7 37.1 1.0
CG B:LYS188 4.7 25.6 1.0
CB B:VAL173 4.9 32.0 1.0
CAH B:AWR900 4.9 35.7 1.0

Fluorine binding site 6 out of 12 in 5aik

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Fluorine binding site 6 out of 12 in the Human DYRK1A in Complex with Ldn-211898


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Human DYRK1A in Complex with Ldn-211898 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F900

b:38.6
occ:1.00
 FAE B:AWR900 0.0 38.6 1.0
CAX B:AWR900 1.3 38.4 1.0
FAC B:AWR900 2.1 37.3 1.0
FAD B:AWR900 2.1 40.3 1.0
CAR B:AWR900 2.3 38.0 1.0
NAO B:AWR900 2.6 36.8 1.0
CG B:ASP307 3.2 28.0 1.0
NZ B:LYS188 3.3 24.9 1.0
OD2 B:ASP307 3.4 28.3 1.0
CB B:ASP307 3.5 27.6 1.0
OD1 B:ASP307 3.6 29.0 1.0
CE2 B:PHE170 3.6 31.1 1.0
CAV B:AWR900 3.7 38.2 1.0
CE B:LYS188 3.7 24.8 1.0
CAF B:AWR900 3.9 35.7 1.0
CZ B:PHE170 4.1 31.1 1.0
CD2 B:PHE170 4.2 30.7 1.0
CA B:ASP307 4.3 27.5 1.0
NAW B:AWR900 4.5 38.9 1.0
CAN B:AWR900 4.5 42.8 1.0
CD B:LYS188 4.6 25.0 1.0
CAT B:AWR900 4.8 36.7 1.0
CAH B:AWR900 4.9 35.7 1.0
N B:ASP307 4.9 28.0 1.0
CE1 B:PHE170 5.0 30.2 1.0

Fluorine binding site 7 out of 12 in 5aik

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Fluorine binding site 7 out of 12 in the Human DYRK1A in Complex with Ldn-211898


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Human DYRK1A in Complex with Ldn-211898 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F900

b:31.9
occ:1.00
 FAC C:AWR900 0.0 31.9 1.0
CAX C:AWR900 1.3 30.9 1.0
FAD C:AWR900 2.1 32.6 1.0
FAE C:AWR900 2.1 32.6 1.0
CAR C:AWR900 2.3 28.6 1.0
CAM C:AWR900 2.9 35.4 1.0
CAN C:AWR900 2.9 32.3 1.0
CAV C:AWR900 3.0 27.9 1.0
CAK C:AWR900 3.2 39.8 1.0
NAW C:AWR900 3.2 29.1 1.0
NAO C:AWR900 3.3 27.1 1.0
CAL C:AWR900 3.6 38.4 1.0
NAB C:AWR900 4.0 38.7 1.0
CB C:ASP307 4.2 25.9 1.0
CAT C:AWR900 4.3 27.6 1.0
CG2 C:VAL306 4.5 26.7 1.0
CAF C:AWR900 4.5 27.1 1.0
CAU C:AWR900 4.6 27.4 1.0
CG C:ASP307 4.6 26.3 1.0
OD2 C:ASP307 4.6 26.9 1.0
CE2 C:PHE170 4.7 26.1 1.0
OD1 C:ASN292 4.8 27.9 1.0
CAH C:AWR900 4.9 27.6 1.0

Fluorine binding site 8 out of 12 in 5aik

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Fluorine binding site 8 out of 12 in the Human DYRK1A in Complex with Ldn-211898


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Human DYRK1A in Complex with Ldn-211898 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F900

b:32.6
occ:1.00
 FAD C:AWR900 0.0 32.6 1.0
CAX C:AWR900 1.3 30.9 1.0
FAC C:AWR900 2.1 31.9 1.0
FAE C:AWR900 2.1 32.6 1.0
CAR C:AWR900 2.3 28.6 1.0
CZ C:PHE170 3.1 24.8 1.0
CE2 C:PHE170 3.1 26.1 1.0
CAV C:AWR900 3.2 27.9 1.0
NAO C:AWR900 3.2 27.1 1.0
CAN C:AWR900 3.2 32.3 1.0
NAW C:AWR900 3.5 29.1 1.0
CG2 C:VAL173 3.5 20.5 1.0
CE C:LYS188 4.0 20.7 1.0
CAM C:AWR900 4.0 35.4 1.0
NAB C:AWR900 4.1 38.7 1.0
CAK C:AWR900 4.1 39.8 1.0
CE1 C:PHE170 4.2 24.2 1.0
CD2 C:PHE170 4.3 26.6 1.0
NZ C:LYS188 4.4 21.3 1.0
CAF C:AWR900 4.4 27.1 1.0
CAT C:AWR900 4.4 27.6 1.0
CD C:LYS188 4.5 19.9 1.0
CAL C:AWR900 4.5 38.4 1.0
CG C:LYS188 4.8 19.4 1.0
CAU C:AWR900 4.9 27.4 1.0
CAH C:AWR900 5.0 27.6 1.0
CB C:VAL173 5.0 20.5 1.0

Fluorine binding site 9 out of 12 in 5aik

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Fluorine binding site 9 out of 12 in the Human DYRK1A in Complex with Ldn-211898


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Human DYRK1A in Complex with Ldn-211898 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F900

b:32.6
occ:1.00
 FAE C:AWR900 0.0 32.6 1.0
CAX C:AWR900 1.3 30.9 1.0
FAC C:AWR900 2.1 31.9 1.0
FAD C:AWR900 2.1 32.6 1.0
CAR C:AWR900 2.3 28.6 1.0
NAO C:AWR900 2.5 27.1 1.0
CG C:ASP307 3.3 26.3 1.0
NZ C:LYS188 3.3 21.3 1.0
CB C:ASP307 3.4 25.9 1.0
OD2 C:ASP307 3.5 26.9 1.0
OD1 C:ASP307 3.6 26.6 1.0
CAV C:AWR900 3.7 27.9 1.0
CE C:LYS188 3.7 20.7 1.0
CE2 C:PHE170 3.8 26.1 1.0
CAF C:AWR900 3.8 27.1 1.0
CA C:ASP307 4.2 25.4 1.0
CZ C:PHE170 4.2 24.8 1.0
CD2 C:PHE170 4.4 26.6 1.0
NAW C:AWR900 4.5 29.1 1.0
CD C:LYS188 4.6 19.9 1.0
CAN C:AWR900 4.6 32.3 1.0
CAT C:AWR900 4.8 27.6 1.0
N C:ASP307 4.8 25.3 1.0
CAH C:AWR900 4.8 27.6 1.0
CAM C:AWR900 5.0 35.4 1.0
CAK C:AWR900 5.0 39.8 1.0

Fluorine binding site 10 out of 12 in 5aik

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Fluorine binding site 10 out of 12 in the Human DYRK1A in Complex with Ldn-211898


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Human DYRK1A in Complex with Ldn-211898 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F900

b:48.2
occ:1.00
 FAC D:AWR900 0.0 48.2 1.0
CAX D:AWR900 1.3 45.6 1.0
FAD D:AWR900 2.1 46.8 1.0
FAE D:AWR900 2.1 47.6 1.0
CAR D:AWR900 2.3 42.4 1.0
NAO D:AWR900 3.2 41.0 1.0
CAV D:AWR900 3.2 41.5 1.0
CAN D:AWR900 3.4 48.1 1.0
CB D:ASP307 3.4 38.2 1.0
NAW D:AWR900 3.6 43.2 1.0
CG D:ASP307 3.8 38.4 1.0
OD2 D:ASP307 3.8 38.7 1.0
CAM D:AWR900 4.0 52.6 1.0
CG2 D:VAL306 4.3 40.2 1.0
OD1 D:ASN292 4.3 37.7 1.0
CAF D:AWR900 4.4 40.6 1.0
CAT D:AWR900 4.5 40.5 1.0
CA D:ASP307 4.5 38.2 1.0
OD1 D:ASP307 4.6 38.1 1.0
N D:ASP307 4.7 38.5 1.0
CB D:VAL306 4.9 40.1 1.0
CE2 D:PHE170 4.9 38.6 1.0
CAU D:AWR900 4.9 40.5 1.0
CAH D:AWR900 4.9 40.0 1.0
NZ D:LYS188 5.0 32.5 1.0

Reference:

J.M.Elkins, M.Soundararajan, J.R.C.Muniz, G.Cuny, J.Higgins, A.Edwards, C.Bountra, S.Knapp. DYRK1A with Ldn-211898 To Be Published.
Page generated: Sun Dec 13 12:18:16 2020

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